# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_comp2
_database_code_depnum_ccdc_archive 'CCDC 2161489'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C54 H78 N4 O V'
_chemical_formula_sum            'C54 H78 N4 O V'
_chemical_formula_weight         850.19
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
V 0.31844 0.54361 10.29710 7.35110 2.07030 2.05710 6.86570 0.43850 26.89380
102.47800 1.21990001202
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n '
_space_group_name_Hall           '-P 2yn '
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.2867(3)
_cell_length_b                   14.7719(2)
_cell_length_c                   25.4469(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.502(2)
_cell_angle_gamma                90
_cell_volume                     5480.24(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17273
_cell_measurement_theta_min      2.2860
_cell_measurement_theta_max      29.8950


_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_absorpt_coefficient_mu    0.218
_exptl_crystal_density_diffrn    1.0304
_exptl_crystal_F_000             1845.8810
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49808
_diffrn_reflns_theta_full        26.4973
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -13
_reflns_number_gt                9702
_reflns_number_total             11308
_reflns_threshold_expression     I>=2u(I)

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'olex2.refine (Bourhis et al., 2015)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, 
Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;

_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         0.5517
_refine_diff_density_min         -0.3107
_refine_diff_density_rms         0.0542
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             9.3765
_refine_ls_goodness_of_fit_ref   0.8625
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      0.8625
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+3.4987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1218
_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 C(H,H,H) groups
2. Others
 Fixed Sof: C60(0.5) H60a(0.5) H60b(0.5) H60c(0.5) C61(0.5) H61a(0.5)
 H61b(0.5) C62(0.5) H62a(0.5) H62b(0.5) C63(0.5) H63a(0.5) H63b(0.5) C64(0.5)
 H64a(0.5) H64b(0.5) H64c(0.5)
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C24(H24), C27(H27), C36(H36), C39(H39), C49(H49), C52(H52)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C17(H17), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C42(H42), C45(H45), C46(H46), C47(H47)
3.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C16(H16a,H16b,
 H16c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C40(H40a,H40b,H40c),
 C41(H41a,H41b,H41c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C53(H53a,H53b,
 H53c), C54(H54a,H54b,H54c)
FREE comand was used to removed the connectivity bonds V1 C17 and V1 C42 from the list.
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
C1 C 0.14775(10) 0.66592(11) 0.24152(6) 0.0233(3) Uani 1.000000 .
H1a H 0.15511(10) 0.60241(11) 0.23117(6) 0.0280(4) Uiso 1.000000 R
H1b H 0.12313(10) 0.66606(11) 0.27333(6) 0.0280(4) Uiso 1.000000 R
C2 C 0.23943(11) 0.71588(12) 0.25581(7) 0.0272(3) Uani 1.000000 .
H2a H 0.26560(11) 0.72380(12) 0.29614(7) 0.0327(4) Uiso 1.000000 R
H2b H 0.28411(11) 0.68291(12) 0.24170(7) 0.0327(4) Uiso 1.000000 R
C3 C 0.21440(12) 0.80710(12) 0.22691(8) 0.0336(4) Uani 1.000000 .
H3a H 0.19329(12) 0.85051(12) 0.25015(8) 0.0403(5) Uiso 1.000000 R
H3b H 0.26704(12) 0.83353(12) 0.21722(8) 0.0403(5) Uiso 1.000000 R
C4 C 0.13753(10) 0.78199(11) 0.17589(7) 0.0250(3) Uani 1.000000 .
H4a H 0.09841(10) 0.83503(11) 0.16088(7) 0.0300(4) Uiso 1.000000 R
H4b H 0.16188(10) 0.75702(11) 0.14699(7) 0.0300(4) Uiso 1.000000 R
C5 C 0.02465(9) 0.66474(10) 0.05064(6) 0.0168(3) Uani 1.000000 .
C6 C 0.10084(10) 0.60670(10) 0.05683(6) 0.0187(3) Uani 1.000000 .
C7 C 0.15498(10) 0.61841(11) 0.02180(6) 0.0236(3) Uani 1.000000 .
H7 H 0.20471(10) 0.57819(11) 0.02468(6) 0.0283(4) Uiso 1.000000 R
C8 C 0.13809(11) 0.68697(11) -0.01696(7) 0.0253(3) Uani 1.000000 .
H8 H 0.17486(11) 0.69293(11) -0.04094(7) 0.0304(4) Uiso 1.000000 R
C9 C 0.06697(11) 0.74677(11) -0.02037(7) 0.0259(3) Uani 1.000000 .
H9 H 0.05673(11) 0.79531(11) -0.04600(7) 0.0310(4) Uiso 1.000000 R
C10 C 0.00984(10) 0.73729(10) 0.01308(6) 0.0217(3) Uani 1.000000 .
C11 C 0.12820(10) 0.53413(10) 0.10146(6) 0.0206(3) Uani 1.000000 .
H11 H 0.09104(10) 0.54395(10) 0.12728(6) 0.0247(4) Uiso 1.000000 R
C12 C 0.22994(11) 0.54143(12) 0.13502(7) 0.0289(4) Uani 1.000000 .
H12a H 0.26811(11) 0.5266(8) 0.11141(15) 0.0433(5) Uiso 1.000000 GR
H12b H 0.2433(2) 0.6033(2) 0.1490(4) 0.0433(5) Uiso 1.000000 GR
H12c H 0.2433(2) 0.4990(6) 0.1660(3) 0.0433(5) Uiso 1.000000 GR
C13 C 0.10784(11) 0.43869(11) 0.07776(7) 0.0252(3) Uani 1.000000 .
H13a H 0.04193(15) 0.4326(3) 0.0592(4) 0.0378(5) Uiso 1.000000 GR
H13b H 0.1418(6) 0.4280(3) 0.0512(4) 0.0378(5) Uiso 1.000000 GR
H13c H 0.1268(7) 0.39430(11) 0.10766(9) 0.0378(5) Uiso 1.000000 GR
C14 C -0.06574(12) 0.80598(11) 0.00903(8) 0.0305(4) Uani 1.000000 .
H14 H -0.10646(12) 0.78241(11) 0.03018(8) 0.0366(5) Uiso 1.000000 R
C15 C -0.12416(17) 0.82202(19) -0.05054(11) 0.0630(7) Uani 1.000000 .
H15a H -0.1738(8) 0.8644(11) -0.05116(12) 0.0945(11) Uiso 1.000000 GR
H15b H -0.0858(3) 0.8475(13) -0.0716(2) 0.0945(11) Uiso 1.000000 GR
H15c H -0.1504(11) 0.7644(3) -0.0671(3) 0.0945(11) Uiso 1.000000 GR
C16 C -0.02551(16) 0.89465(16) 0.03416(10) 0.0550(6) Uani 1.000000 .
H16a H 0.0118(10) 0.8847(2) 0.0724(2) 0.0824(9) Uiso 1.000000 GR
H16b H 0.0130(10) 0.9198(6) 0.0131(4) 0.0824(9) Uiso 1.000000 GR
H16c H -0.07514(16) 0.9372(4) 0.0333(7) 0.0824(9) Uiso 1.000000 GR
C17 C -0.07709(9) 0.57716(9) 0.08453(6) 0.0162(3) Uani 1.000000 .
H17 H -0.07748(9) 0.53006(9) 0.05903(6) 0.0194(3) Uiso 1.000000 R
C18 C -0.16726(9) 0.48636(9) 0.12569(5) 0.0160(3) Uani 1.000000 .
C19 C -0.12018(10) 0.41115(10) 0.15523(6) 0.0188(3) Uani 1.000000 .
C20 C -0.16976(11) 0.33276(10) 0.15763(6) 0.0225(3) Uani 1.000000 .
H20 H -0.13876(11) 0.28211(10) 0.17786(6) 0.0270(4) Uiso 1.000000 R
C21 C -0.26287(11) 0.32707(10) 0.13129(6) 0.0235(3) Uani 1.000000 .
H21 H -0.29524(11) 0.27279(10) 0.13299(6) 0.0282(4) Uiso 1.000000 R
C22 C -0.30868(10) 0.40119(10) 0.10238(6) 0.0219(3) Uani 1.000000 .
H22 H -0.37258(10) 0.39690(10) 0.08395(6) 0.0263(4) Uiso 1.000000 R
C23 C -0.26287(10) 0.48201(10) 0.09977(6) 0.0181(3) Uani 1.000000 .
C24 C -0.01756(10) 0.41587(10) 0.18496(6) 0.0232(3) Uani 1.000000 .
H24 H 0.00987(10) 0.45865(10) 0.16383(6) 0.0279(4) Uiso 1.000000 R
C25 C 0.03067(12) 0.32500(12) 0.18693(8) 0.0341(4) Uani 1.000000 .
H25a H 0.0125(7) 0.2842(3) 0.2122(4) 0.0512(6) Uiso 1.000000 GR
H25b H 0.0132(7) 0.2983(4) 0.14997(13) 0.0512(6) Uiso 1.000000 GR
H25c H 0.09724(12) 0.33408(17) 0.1999(5) 0.0512(6) Uiso 1.000000 GR
C26 C 0.00033(12) 0.45482(14) 0.24273(7) 0.0371(4) Uani 1.000000 .
H26a H -0.0287(8) 0.5144(4) 0.24037(8) 0.0556(6) Uiso 1.000000 GR
H26b H -0.0254(9) 0.4142(5) 0.26474(19) 0.0556(6) Uiso 1.000000 GR
H26c H 0.06658(13) 0.4609(9) 0.2602(2) 0.0556(6) Uiso 1.000000 GR
C27 C -0.31428(10) 0.56369(10) 0.06914(6) 0.0198(3) Uani 1.000000 .
H27 H -0.28032(10) 0.61913(10) 0.08669(6) 0.0238(4) Uiso 1.000000 R
C28 C -0.31539(12) 0.56287(12) 0.00898(7) 0.0287(3) Uani 1.000000 .
H28a H -0.25228(12) 0.5644(9) 0.00715(7) 0.0430(5) Uiso 1.000000 GR
H28b H -0.3458(8) 0.5077(4) -0.00892(15) 0.0430(5) Uiso 1.000000 GR
H28c H -0.3488(8) 0.6160(5) -0.00993(15) 0.0430(5) Uiso 1.000000 GR
C29 C -0.41257(10) 0.57117(12) 0.07246(7) 0.0270(3) Uani 1.000000 .
H29a H -0.4495(2) 0.5210(5) 0.0520(4) 0.0405(5) Uiso 1.000000 GR
H29b H -0.41164(13) 0.5685(8) 0.11110(8) 0.0405(5) Uiso 1.000000 GR
H29c H -0.4394(3) 0.6288(4) 0.0563(5) 0.0405(5) Uiso 1.000000 GR
C30 C -0.11955(10) 0.91383(9) 0.14569(6) 0.0175(3) Uani 1.000000 .
C31 C -0.20297(10) 0.91549(10) 0.10242(6) 0.0192(3) Uani 1.000000 .
C32 C -0.23132(11) 0.99607(11) 0.07402(6) 0.0231(3) Uani 1.000000 .
H32 H -0.28689(11) 0.99727(11) 0.04450(6) 0.0277(4) Uiso 1.000000 R
C33 C -0.17982(11) 1.07469(11) 0.08808(7) 0.0263(3) Uani 1.000000 .
H33 H -0.20046(11) 1.12947(11) 0.06877(7) 0.0315(4) Uiso 1.000000 R
C34 C -0.09858(11) 1.07250(10) 0.13027(7) 0.0248(3) Uani 1.000000 .
H34 H -0.06353(11) 1.12643(10) 0.13979(7) 0.0297(4) Uiso 1.000000 R
C35 C -0.06619(10) 0.99286(10) 0.15956(6) 0.0207(3) Uani 1.000000 .
C36 C -0.26322(11) 0.83181(10) 0.08906(6) 0.0228(3) Uani 1.000000 .
H36 H -0.22196(11) 0.77778(10) 0.09787(6) 0.0274(4) Uiso 1.000000 R
C37 C -0.32576(14) 0.82765(14) 0.12561(8) 0.0388(4) Uani 1.000000 .
H37a H -0.28872(16) 0.8315(10) 0.16436(8) 0.0582(7) Uiso 1.000000 GR
H37b H -0.3691(7) 0.8783(6) 0.1167(4) 0.0582(7) Uiso 1.000000 GR
H37c H -0.3597(8) 0.7704(5) 0.1193(4) 0.0582(7) Uiso 1.000000 GR
C38 C -0.32014(13) 0.82460(13) 0.02868(7) 0.0353(4) Uani 1.000000 .
H38a H -0.3656(6) 0.8734(6) 0.01971(16) 0.0530(6) Uiso 1.000000 GR
H38b H -0.27979(18) 0.8298(9) 0.00532(7) 0.0530(6) Uiso 1.000000 GR
H38c H -0.3516(7) 0.7660(4) 0.02221(14) 0.0530(6) Uiso 1.000000 GR
C39 C 0.02578(10) 0.99527(10) 0.20464(7) 0.0236(3) Uani 1.000000 .
H39 H 0.04003(10) 0.93254(10) 0.21953(7) 0.0283(4) Uiso 1.000000 R
C40 C 0.10341(11) 1.02583(12) 0.18194(8) 0.0314(4) Uani 1.000000 .
H40a H 0.1040(6) 0.9875(6) 0.1506(3) 0.0471(6) Uiso 1.000000 GR
H40b H 0.0935(5) 1.0890(3) 0.1699(5) 0.0471(6) Uiso 1.000000 GR
H40c H 0.16233(14) 1.0204(8) 0.21085(18) 0.0471(6) Uiso 1.000000 GR
C41 C 0.02162(12) 1.05722(12) 0.25219(7) 0.0303(4) Uani 1.000000 .
H41a H 0.0084(9) 1.11933(19) 0.23859(13) 0.0454(5) Uiso 1.000000 GR
H41b H -0.0269(6) 1.0362(5) 0.2672(3) 0.0454(5) Uiso 1.000000 GR
H41c H 0.0807(3) 1.0557(7) 0.2812(2) 0.0454(5) Uiso 1.000000 GR
C42 C -0.09720(9) 0.81079(9) 0.22174(6) 0.0161(3) Uani 1.000000 .
H42 H -0.11437(9) 0.85529(9) 0.24373(6) 0.0193(3) Uiso 1.000000 R
C43 C -0.07716(10) 0.69682(9) 0.29182(6) 0.0168(3) Uani 1.000000 .
C44 C -0.01221(10) 0.73119(10) 0.33943(6) 0.0196(3) Uani 1.000000 .
C45 C -0.01008(11) 0.69552(11) 0.39069(6) 0.0254(3) Uani 1.000000 .
H45 H 0.03285(11) 0.71890(11) 0.42303(6) 0.0304(4) Uiso 1.000000 R
C46 C -0.06890(12) 0.62706(11) 0.39547(6) 0.0278(3) Uani 1.000000 .
H46 H -0.06596(12) 0.60334(11) 0.43066(6) 0.0334(4) Uiso 1.000000 R
C47 C -0.13221(11) 0.59340(10) 0.34840(6) 0.0246(3) Uani 1.000000 .
H47 H -0.17233(11) 0.54607(10) 0.35166(6) 0.0295(4) Uiso 1.000000 R
C48 C -0.13820(10) 0.62750(10) 0.29649(6) 0.0194(3) Uani 1.000000 .
C49 C 0.05534(10) 0.80592(10) 0.33762(6) 0.0214(3) Uani 1.000000 .
H49 H 0.05387(10) 0.81447(10) 0.29838(6) 0.0257(4) Uiso 1.000000 R
C50 C 0.15398(10) 0.78244(12) 0.37133(7) 0.0280(3) Uani 1.000000 .
H50a H 0.1587(2) 0.7811(9) 0.41059(8) 0.0420(5) Uiso 1.000000 GR
H50b H 0.1703(3) 0.7229(4) 0.3600(4) 0.0420(5) Uiso 1.000000 GR
H50c H 0.19595(14) 0.8283(5) 0.3649(4) 0.0420(5) Uiso 1.000000 GR
C51 C 0.02688(11) 0.89534(11) 0.35827(7) 0.0268(3) Uani 1.000000 .
H51a H -0.0348(3) 0.9120(4) 0.3353(3) 0.0402(5) Uiso 1.000000 GR
H51b H 0.0269(8) 0.8882(3) 0.39656(17) 0.0402(5) Uiso 1.000000 GR
H51c H 0.0703(5) 0.9430(2) 0.3562(5) 0.0402(5) Uiso 1.000000 GR
C52 C -0.21442(11) 0.59700(11) 0.24615(6) 0.0239(3) Uani 1.000000 .
H52 H -0.19166(11) 0.60216(11) 0.21331(6) 0.0287(4) Uiso 1.000000 R
C53 C -0.29583(12) 0.66145(12) 0.23790(8) 0.0336(4) Uani 1.000000 .
H53a H -0.3217(6) 0.6546(7) 0.2685(3) 0.0505(6) Uiso 1.000000 GR
H53b H -0.2751(2) 0.72398(14) 0.2367(5) 0.0505(6) Uiso 1.000000 GR
H53c H -0.3428(4) 0.6470(6) 0.2032(3) 0.0505(6) Uiso 1.000000 GR
C54 C -0.24601(13) 0.49941(11) 0.24934(7) 0.0305(4) Uani 1.000000 .
H54a H -0.19272(16) 0.45899(16) 0.2584(5) 0.0457(6) Uiso 1.000000 GR
H54b H -0.2768(8) 0.4949(2) 0.2779(4) 0.0457(6) Uiso 1.000000 GR
H54c H -0.2888(7) 0.4819(3) 0.21370(18) 0.0457(6) Uiso 1.000000 GR
N1 N -0.03496(8) 0.65470(8) 0.08365(5) 0.0163(2) Uani 1.000000 .
N2 N -0.11928(8) 0.56843(8) 0.12328(5) 0.0159(2) Uani 1.000000 .
N3 N -0.08890(8) 0.82970(8) 0.17253(5) 0.0169(2) Uani 1.000000 .
N4 N -0.08005(8) 0.72605(8) 0.23820(5) 0.0158(2) Uani 1.000000 .
O1 O 0.08730(7) 0.71431(8) 0.19571(5) 0.0284(3) Uani 1.000000 .
V1 V -0.055547(15) 0.690042(15) 0.161454(9) 0.01416(8) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.528(2) . ?
C1 O1 1.4407(18) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C3 1.528(2) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.512(2) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 O1 1.4410(18) . ?
C5 C6 1.416(2) . ?
C5 C10 1.408(2) . ?
C5 N1 1.4209(17) . ?
C6 C7 1.398(2) . ?
C6 C11 1.526(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(2) . ?
C10 C14 1.518(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.537(2) . ?
C11 C13 1.528(2) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.529(3) . ?
C14 C16 1.506(3) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17 0.9500 . ?
C17 N1 1.3176(18) . ?
C17 N2 1.3371(18) . ?
C18 C19 1.411(2) . ?
C18 C23 1.413(2) . ?
C18 N2 1.4277(17) . ?
C19 C20 1.395(2) . ?
C19 C24 1.525(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(2) . ?
C23 C27 1.521(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.525(2) . ?
C24 C26 1.525(2) . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.526(2) . ?
C27 C29 1.534(2) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 C31 1.412(2) . ?
C30 C35 1.407(2) . ?
C30 N3 1.4276(18) . ?
C31 C32 1.392(2) . ?
C31 C36 1.518(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.401(2) . ?
C35 C39 1.524(2) . ?
C36 H36 1.0000 . ?
C36 C37 1.522(2) . ?
C36 C38 1.525(2) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.536(2) . ?
C39 C41 1.534(2) . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 H42 0.9500 . ?
C42 N3 1.3257(18) . ?
C42 N4 1.3210(18) . ?
C43 C44 1.410(2) . ?
C43 C48 1.414(2) . ?
C43 N4 1.4190(17) . ?
C44 C45 1.398(2) . ?
C44 C49 1.522(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(2) . ?
C48 C52 1.518(2) . ?
C49 H49 1.0000 . ?
C49 C50 1.534(2) . ?
C49 C51 1.532(2) . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.530(2) . ?
C52 C54 1.530(2) . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
N1 V1 2.1601(12) . ?
N2 V1 2.1332(12) . ?
N3 V1 2.1638(12) . ?
N4 V1 2.1628(11) . ?
O1 V1 2.1242(11) . ?

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
H1b C1 H1a 108.7 . . ?
C2 C1 H1a 110.58(9) . . ?
C2 C1 H1b 110.58(9) . . ?
O1 C1 H1a 110.58(8) . . ?
O1 C1 H1b 110.58(8) . . ?
O1 C1 C2 105.79(12) . . ?
H2a C2 C1 111.07(9) . . ?
H2b C2 C1 111.07(9) . . ?
H2b C2 H2a 109.0 . . ?
C3 C2 C1 103.44(13) . . ?
C3 C2 H2a 111.07(9) . . ?
C3 C2 H2b 111.07(10) . . ?
H3a C3 C2 111.29(10) . . ?
H3b C3 C2 111.29(9) . . ?
H3b C3 H3a 109.2 . . ?
C4 C3 C2 102.38(13) . . ?
C4 C3 H3a 111.29(10) . . ?
C4 C3 H3b 111.29(9) . . ?
H4a C4 C3 111.13(9) . . ?
H4b C4 C3 111.13(10) . . ?
H4b C4 H4a 109.1 . . ?
O1 C4 C3 103.18(13) . . ?
O1 C4 H4a 111.13(8) . . ?
O1 C4 H4b 111.13(9) . . ?
C10 C5 C6 119.68(13) . . ?
N1 C5 C6 121.55(13) . . ?
N1 C5 C10 118.68(13) . . ?
C7 C6 C5 118.62(14) . . ?
C11 C6 C5 122.70(13) . . ?
C11 C6 C7 118.64(13) . . ?
H7 C7 C6 119.13(9) . . ?
C8 C7 C6 121.74(14) . . ?
C8 C7 H7 119.13(9) . . ?
H8 C8 C7 120.42(9) . . ?
C9 C8 C7 119.17(14) . . ?
C9 C8 H8 120.42(9) . . ?
H9 C9 C8 119.30(9) . . ?
C10 C9 C8 121.40(15) . . ?
C10 C9 H9 119.30(9) . . ?
C9 C10 C5 119.15(14) . . ?
C14 C10 C5 121.23(13) . . ?
C14 C10 C9 119.61(14) . . ?
H11 C11 C6 107.73(8) . . ?
C12 C11 C6 111.68(13) . . ?
C12 C11 H11 107.73(8) . . ?
C13 C11 C6 112.13(12) . . ?
C13 C11 H11 107.73(8) . . ?
C13 C11 C12 109.64(12) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14 C14 C10 108.37(8) . . ?
C15 C14 C10 112.12(16) . . ?
C15 C14 H14 108.37(13) . . ?
C16 C14 C10 110.33(15) . . ?
C16 C14 H14 108.37(12) . . ?
C16 C14 C15 109.18(17) . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
N1 C17 H17 121.86(8) . . ?
N2 C17 H17 121.86(8) . . ?
N2 C17 N1 116.29(12) . . ?
C23 C18 C19 120.21(13) . . ?
N2 C18 C19 120.33(12) . . ?
N2 C18 C23 119.43(12) . . ?
C20 C19 C18 118.68(13) . . ?
C24 C19 C18 120.80(13) . . ?
C24 C19 C20 120.51(13) . . ?
H20 C20 C19 119.23(9) . . ?
C21 C20 C19 121.55(14) . . ?
C21 C20 H20 119.23(9) . . ?
H21 C21 C20 120.27(9) . . ?
C22 C21 C20 119.47(14) . . ?
C22 C21 H21 120.27(9) . . ?
H22 C22 C21 119.32(9) . . ?
C23 C22 C21 121.36(14) . . ?
C23 C22 H22 119.32(9) . . ?
C22 C23 C18 118.70(13) . . ?
C27 C23 C18 120.39(12) . . ?
C27 C23 C22 120.91(13) . . ?
H24 C24 C19 107.30(8) . . ?
C25 C24 C19 113.03(13) . . ?
C25 C24 H24 107.30(9) . . ?
C26 C24 C19 110.80(13) . . ?
C26 C24 H24 107.30(10) . . ?
C26 C24 C25 110.83(14) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 C24 109.5 . . ?
H26b C26 C24 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C24 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27 C27 C23 107.58(8) . . ?
C28 C27 C23 110.85(12) . . ?
C28 C27 H27 107.58(9) . . ?
C29 C27 C23 113.13(12) . . ?
C29 C27 H27 107.58(9) . . ?
C29 C27 C28 109.89(13) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C35 C30 C31 120.04(13) . . ?
N3 C30 C31 118.53(12) . . ?
N3 C30 C35 121.34(13) . . ?
C32 C31 C30 119.12(13) . . ?
C36 C31 C30 120.35(13) . . ?
C36 C31 C32 120.45(13) . . ?
H32 C32 C31 119.42(9) . . ?
C33 C32 C31 121.17(14) . . ?
C33 C32 H32 119.42(9) . . ?
H33 C33 C32 120.33(9) . . ?
C34 C33 C32 119.35(14) . . ?
C34 C33 H33 120.33(9) . . ?
H34 C34 C33 119.12(9) . . ?
C35 C34 C33 121.76(14) . . ?
C35 C34 H34 119.12(9) . . ?
C34 C35 C30 118.54(14) . . ?
C39 C35 C30 122.82(13) . . ?
C39 C35 C34 118.63(13) . . ?
H36 C36 C31 107.49(8) . . ?
C37 C36 C31 110.26(13) . . ?
C37 C36 H36 107.49(10) . . ?
C38 C36 C31 113.99(13) . . ?
C38 C36 H36 107.49(10) . . ?
C38 C36 C37 109.87(14) . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C36 109.5 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39 C39 C35 108.06(8) . . ?
C40 C39 C35 111.46(13) . . ?
C40 C39 H39 108.06(9) . . ?
C41 C39 C35 111.10(13) . . ?
C41 C39 H39 108.06(9) . . ?
C41 C39 C40 109.96(13) . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
N3 C42 H42 122.17(8) . . ?
N4 C42 H42 122.17(8) . . ?
N4 C42 N3 115.66(12) . . ?
C48 C43 C44 120.03(13) . . ?
N4 C43 C44 121.79(13) . . ?
N4 C43 C48 118.07(12) . . ?
C45 C44 C43 118.61(14) . . ?
C49 C44 C43 122.97(13) . . ?
C49 C44 C45 118.42(13) . . ?
H45 C45 C44 119.19(9) . . ?
C46 C45 C44 121.63(14) . . ?
C46 C45 H45 119.19(9) . . ?
H46 C46 C45 120.33(9) . . ?
C47 C46 C45 119.33(14) . . ?
C47 C46 H46 120.33(9) . . ?
H47 C47 C46 119.33(9) . . ?
C48 C47 C46 121.35(14) . . ?
C48 C47 H47 119.33(9) . . ?
C47 C48 C43 119.04(14) . . ?
C52 C48 C43 120.15(12) . . ?
C52 C48 C47 120.58(13) . . ?
H49 C49 C44 108.06(8) . . ?
C50 C49 C44 112.40(13) . . ?
C50 C49 H49 108.06(8) . . ?
C51 C49 C44 110.48(12) . . ?
C51 C49 H49 108.06(8) . . ?
C51 C49 C50 109.64(12) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C49 109.5 . . ?
H51b C51 C49 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C49 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
H52 C52 C48 108.11(8) . . ?
C53 C52 C48 108.50(13) . . ?
C53 C52 H52 108.11(9) . . ?
C54 C52 C48 114.16(13) . . ?
C54 C52 H52 108.11(8) . . ?
C54 C52 C53 109.68(14) . . ?
H53a C53 C52 109.5 . . ?
H53b C53 C52 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C52 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H54a C54 C52 109.5 . . ?
H54b C54 C52 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C52 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
C17 N1 C5 120.29(12) . . ?
V1 N1 C5 144.38(9) . . ?
V1 N1 C17 89.31(8) . . ?
C18 N2 C17 118.78(11) . . ?
V1 N2 C17 89.95(8) . . ?
V1 N2 C18 149.96(9) . . ?
C42 N3 C30 121.64(12) . . ?
V1 N3 C30 145.48(9) . . ?
V1 N3 C42 90.88(8) . . ?
C43 N4 C42 122.62(12) . . ?
V1 N4 C42 91.05(8) . . ?
V1 N4 C43 146.06(9) . . ?
C4 O1 C1 110.35(11) . . ?
V1 O1 C1 125.34(9) . . ?
V1 O1 C4 124.31(9) . . ?
N2 V1 N1 63.36(4) . . ?
N3 V1 N1 117.06(5) . . ?
N3 V1 N2 140.26(5) . . ?
N4 V1 N1 178.45(4) . . ?
N4 V1 N2 116.03(4) . . ?
N4 V1 N3 62.37(4) . . ?
O1 V1 N1 90.10(5) . . ?
O1 V1 N2 126.97(5) . . ?
O1 V1 N3 92.24(5) . . ?
O1 V1 N4 91.36(5) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 130 electrons were 
found in a volume of 1051 A in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[C5H12] per Unit Cell which account for 130 electrons 
per unit cell.
;

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 0.500 0.500 525.8 65.0 '1.5 C5H12'
2 0.500 0.000 0.000 525.8 65.0 '1.5 C5H12'
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2161490'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H70 Fe N4'
_chemical_formula_weight         782.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.2223(8)
_cell_length_b                   16.0549(9)
_cell_length_c                   12.3894(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.628(7)
_cell_angle_gamma                90
_cell_volume                     2317.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4930
_cell_measurement_theta_min      3.0640
_cell_measurement_theta_max      28.5740

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            11640
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7617
_reflns_number_gt                7069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_refine_special_details          
;
FREE comand was used to removed the connectivity bonds Fe1 C13; Fe1 C36 from the list.
 Refined as a 4-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+3.7858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7617
_refine_ls_number_parameters     516
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1686
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2573(7) 0.6356(5) 0.7550(6) 0.0235(16) Uani 1 1 d . . . . .
C2 C 0.3425(7) 0.5825(5) 0.7367(6) 0.0323(18) Uani 1 1 d . . . . .
C3 C 0.3612(8) 0.5069(5) 0.7984(7) 0.0379(19) Uani 1 1 d . . . . .
H3 H 0.416361 0.468722 0.787465 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3038(7) 0.4870(5) 0.8719(7) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.318473 0.435497 0.911390 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2229(7) 0.5420(5) 0.8901(6) 0.0350(19) Uani 1 1 d . . . . .
H5 H 0.184220 0.528373 0.943633 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1983(7) 0.6166(4) 0.8304(6) 0.0273(17) Uani 1 1 d . . . . .
C7 C 0.4144(10) 0.6051(8) 0.6604(9) 0.060(2) Uani 1 1 d . U . . .
H7 H 0.380553 0.656637 0.617904 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1067(7) 0.6757(6) 0.8463(7) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.126867 0.732829 0.826441 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0107(9) 0.6548(8) 0.7649(10) 0.059(3) Uani 1 1 d . . . . .
H11A H -0.010874 0.665753 0.687004 0.089 Uiso 1 1 calc R U . . .
H11B H -0.069281 0.689238 0.782441 0.089 Uiso 1 1 calc R U . . .
H11C H -0.027699 0.595797 0.772624 0.089 Uiso 1 1 calc R U . . .
C12 C 0.1018(10) 0.6795(9) 0.9678(9) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.072149 0.626597 0.987020 0.100 Uiso 1 1 calc R U . . .
H12B H 0.051001 0.724985 0.974893 0.100 Uiso 1 1 calc R U . . .
H12C H 0.179053 0.689205 1.019495 0.100 Uiso 1 1 calc R U . . .
C13 C 0.1791(6) 0.7294(5) 0.5951(6) 0.0212(14) Uani 1 1 d . . . . .
H13 H 0.139219 0.686463 0.546105 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1190(5) 0.8355(5) 0.4492(5) 0.0198(12) Uani 1 1 d . . . . .
C15 C 0.1644(6) 0.8176(4) 0.3616(6) 0.0238(15) Uani 1 1 d . . . . .
C16 C 0.1066(6) 0.8474(5) 0.2529(6) 0.0274(15) Uani 1 1 d . . . . .
H16 H 0.135764 0.835586 0.191631 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0068(7) 0.8940(5) 0.2344(7) 0.0295(17) Uani 1 1 d . . . . .
H17 H -0.033384 0.912298 0.159995 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0342(6) 0.9138(5) 0.3231(7) 0.0305(17) Uani 1 1 d . . . . .
H18 H -0.102192 0.946126 0.309168 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0224(6) 0.8873(4) 0.4330(6) 0.0233(15) Uani 1 1 d . . . . .
C20 C 0.2803(7) 0.7737(5) 0.3818(7) 0.0303(17) Uani 1 1 d . . . . .
H20 H 0.304921 0.752701 0.461590 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3720(6) 0.8344(7) 0.3695(7) 0.0375(18) Uani 1 1 d . . . . .
H21A H 0.354063 0.851754 0.290169 0.056 Uiso 1 1 calc R U . . .
H21B H 0.447205 0.807089 0.393269 0.056 Uiso 1 1 calc R U . . .
H21C H 0.373553 0.883446 0.417080 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2690(9) 0.6983(6) 0.3034(11) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.210560 0.660240 0.314357 0.086 Uiso 1 1 calc R U . . .
H22B H 0.342865 0.669253 0.321097 0.086 Uiso 1 1 calc R U . . .
H22C H 0.246325 0.717108 0.224427 0.086 Uiso 1 1 calc R U . . .
C23 C -0.0194(6) 0.9117(5) 0.5327(7) 0.0284(17) Uani 1 1 d . . . . .
H23 H 0.048284 0.909672 0.602466 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0680(7) 1.0006(6) 0.5226(7) 0.0371(19) Uani 1 1 d . . . . .
H24A H -0.142179 1.002263 0.463087 0.056 Uiso 1 1 calc R U . . .
H24B H -0.014474 1.038986 0.503275 0.056 Uiso 1 1 calc R U . . .
H24C H -0.078506 1.017262 0.594906 0.056 Uiso 1 1 calc R U . . .
C25 C -0.1073(9) 0.8494(6) 0.5482(8) 0.046(2) Uani 1 1 d . . . . .
H25A H -0.129750 0.864519 0.615143 0.070 Uiso 1 1 calc R U . . .
H25B H -0.073544 0.793468 0.558348 0.070 Uiso 1 1 calc R U . . .
H25C H -0.175054 0.850049 0.481114 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5582(5) 0.8399(5) 0.8898(5) 0.0201(12) Uani 1 1 d . . . . .
C27 C 0.6503(6) 0.8674(4) 0.8551(6) 0.0241(15) Uani 1 1 d . . . . .
C28 C 0.7601(5) 0.8370(6) 0.9144(6) 0.0274(14) Uani 1 1 d . . . . .
H28 H 0.824756 0.855679 0.893782 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7755(7) 0.7807(5) 1.0020(6) 0.0293(17) Uani 1 1 d . . . . .
H29 H 0.850410 0.761134 1.041219 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6834(6) 0.7530(4) 1.0320(6) 0.0227(15) Uani 1 1 d . . . . .
H30 H 0.695533 0.713985 1.092107 0.027 Uiso 1 1 calc R U . . .
C31 C 0.5713(6) 0.7804(4) 0.9771(5) 0.0203(14) Uani 1 1 d . . . . .
C32 C 0.6314(6) 0.9209(6) 0.7512(7) 0.0343(19) Uani 1 1 d . . . . .
H32 H 0.563460 0.957306 0.745077 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6026(10) 0.8649(8) 0.6482(7) 0.066(4) Uani 1 1 d . . . . .
H33A H 0.670441 0.832164 0.648691 0.099 Uiso 1 1 calc R U . . .
H33B H 0.578850 0.899067 0.579459 0.099 Uiso 1 1 calc R U . . .
H33C H 0.539979 0.827309 0.649714 0.099 Uiso 1 1 calc R U . . .
C34 C 0.7337(8) 0.9775(5) 0.7527(7) 0.0355(19) Uani 1 1 d . . . . .
H34A H 0.749876 1.015112 0.817980 0.053 Uiso 1 1 calc R U . . .
H34B H 0.714733 1.010367 0.682760 0.053 Uiso 1 1 calc R U . . .
H34C H 0.801441 0.943180 0.758249 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4694(6) 0.7509(5) 1.0104(6) 0.0238(15) Uani 1 1 d . . . . .
H35 H 0.402165 0.750331 0.940137 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4068(6) 0.9448(4) 0.8361(6) 0.0181(14) Uani 1 1 d . . . . .
H36 H 0.450664 0.985909 0.885835 0.022 Uiso 1 1 calc R U . . .
C37 C 0.2385(6) 1.0332(4) 0.7617(7) 0.0228(16) Uani 1 1 d . . . . .
C38 C 0.4829(7) 0.6627(5) 1.0586(7) 0.0329(18) Uani 1 1 d . . . . .
H38A H 0.487783 0.623168 0.999942 0.049 Uiso 1 1 calc R U . . .
H38B H 0.416568 0.648837 1.084001 0.049 Uiso 1 1 calc R U . . .
H38C H 0.553180 0.659318 1.122968 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4412(7) 0.8110(5) 1.0922(7) 0.0345(18) Uani 1 1 d . . . . .
H39A H 0.505842 0.813684 1.162028 0.052 Uiso 1 1 calc R U . . .
H39B H 0.372472 0.791722 1.109877 0.052 Uiso 1 1 calc R U . . .
H39C H 0.427007 0.866431 1.057736 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2414(6) 1.0960(4) 0.6820(6) 0.0225(15) Uani 1 1 d . . . . .
C41 C 0.1639(6) 1.1631(5) 0.6719(6) 0.0276(16) Uani 1 1 d . . . . .
H41 H 0.163063 1.206258 0.619252 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0909(6) 1.1678(5) 0.7350(6) 0.0283(17) Uani 1 1 d . . . . .
H42 H 0.038394 1.212989 0.723991 0.034 Uiso 1 1 calc R U . . .
C43 C 0.0919(6) 1.1084(5) 0.8141(6) 0.0243(12) Uani 1 1 d . U . . .
H43 H 0.041506 1.113211 0.859013 0.029 Uiso 1 1 calc R U . . .
C44 C 0.1678(6) 1.0394(4) 0.8298(6) 0.0231(13) Uani 1 1 d . U . . .
C45 C 0.3196(7) 1.0888(5) 0.6112(6) 0.0296(17) Uani 1 1 d . . . . .
H45 H 0.388855 1.057241 0.656390 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2652(9) 1.0391(6) 0.5045(8) 0.046(2) Uani 1 1 d . . . . .
H46A H 0.231411 0.988066 0.523859 0.069 Uiso 1 1 calc R U . . .
H46B H 0.323913 1.024606 0.468553 0.069 Uiso 1 1 calc R U . . .
H46C H 0.205137 1.072523 0.452004 0.069 Uiso 1 1 calc R U . . .
C47 C 0.3630(9) 1.1765(5) 0.5814(8) 0.045(2) Uani 1 1 d . . . . .
H47A H 0.297377 1.208883 0.535514 0.067 Uiso 1 1 calc R U . . .
H47B H 0.417730 1.168015 0.538663 0.067 Uiso 1 1 calc R U . . .
H47C H 0.400653 1.206721 0.651508 0.067 Uiso 1 1 calc R U . . .
C48 C 0.1705(7) 0.9748(5) 0.9208(7) 0.0309(17) Uani 1 1 d . . . . .
H48 H 0.219872 0.927694 0.910348 0.037 Uiso 1 1 calc R U . . .
C49 C 0.2266(10) 1.0112(7) 1.0379(8) 0.057(3) Uani 1 1 d . . . . .
H49A H 0.301648 1.034589 1.041315 0.085 Uiso 1 1 calc R U . . .
H49B H 0.236749 0.967202 1.094976 0.085 Uiso 1 1 calc R U . . .
H49C H 0.177625 1.055199 1.052992 0.085 Uiso 1 1 calc R U . . .
C50 C 0.0537(9) 0.9390(7) 0.9129(10) 0.056(3) Uani 1 1 d . . . . .
H50A H 0.001445 0.984172 0.917601 0.084 Uiso 1 1 calc R U . . .
H50B H 0.061107 0.899882 0.975518 0.084 Uiso 1 1 calc R U . . .
H50C H 0.023014 0.909658 0.840681 0.084 Uiso 1 1 calc R U . . .
N1 N 0.2413(5) 0.7152(4) 0.7013(5) 0.0212(12) Uani 1 1 d . . . . .
N2 N 0.1767(5) 0.8080(4) 0.5623(5) 0.0202(12) Uani 1 1 d . . . . .
N3 N 0.4443(5) 0.8667(3) 0.8314(5) 0.0195(12) Uani 1 1 d . . . . .
N4 N 0.3045(5) 0.9595(4) 0.7662(5) 0.0208(12) Uani 1 1 d . . . . .
Fe1 Fe 0.29066(8) 0.83799(7) 0.71457(8) 0.0217(2) Uani 1 1 d . . . . .
C8 C 0.5395(11) 0.6243(9) 0.7254(10) 0.071(3) Uani 1 1 d . U . . .
H8A H 0.572874 0.577044 0.774423 0.107 Uiso 1 1 calc R U . . .
H8B H 0.543020 0.674218 0.771851 0.107 Uiso 1 1 calc R U . . .
H8C H 0.582797 0.633885 0.671688 0.107 Uiso 1 1 calc R U . . .
C9 C 0.4141(11) 0.5405(9) 0.5765(11) 0.072(2) Uani 1 1 d . U . . .
H9A H 0.459926 0.559260 0.528414 0.108 Uiso 1 1 calc R U . . .
H9B H 0.335065 0.530007 0.529408 0.108 Uiso 1 1 calc R U . . .
H9C H 0.447129 0.489072 0.615517 0.108 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.377(12) . ?
C1 C2 1.416(11) . ?
C1 N1 1.426(10) . ?
C2 C3 1.417(11) . ?
C2 C7 1.517(13) . ?
C3 C4 1.345(14) . ?
C4 C5 1.394(13) . ?
C5 C6 1.392(11) . ?
C6 C10 1.525(12) . ?
C7 C9 1.468(15) . ?
C7 C8 1.528(16) . ?
C10 C11 1.521(13) . ?
C10 C12 1.525(12) . ?
C13 N2 1.323(9) . ?
C13 N1 1.325(9) . ?
C14 C15 1.391(10) . ?
C14 C19 1.409(10) . ?
C14 N2 1.435(8) . ?
C15 C16 1.402(9) . ?
C15 C20 1.533(10) . ?
C16 C17 1.390(11) . ?
C17 C18 1.376(12) . ?
C18 C19 1.394(10) . ?
C19 C23 1.523(11) . ?
C20 C21 1.528(12) . ?
C20 C22 1.532(12) . ?
C23 C25 1.522(11) . ?
C23 C24 1.536(11) . ?
C26 C27 1.393(10) . ?
C26 C31 1.415(10) . ?
C26 N3 1.426(8) . ?
C27 C28 1.407(9) . ?
C27 C32 1.506(10) . ?
C28 C29 1.381(11) . ?
C29 C30 1.363(11) . ?
C30 C31 1.404(10) . ?
C31 C35 1.501(11) . ?
C32 C33 1.512(13) . ?
C32 C34 1.542(12) . ?
C35 C39 1.513(11) . ?
C35 C38 1.527(10) . ?
C36 N4 1.309(9) . ?
C36 N3 1.343(9) . ?
C37 C44 1.381(12) . ?
C37 C40 1.419(10) . ?
C37 N4 1.424(9) . ?
C40 C41 1.415(10) . ?
C40 C45 1.485(11) . ?
C41 C42 1.354(12) . ?
C42 C43 1.366(11) . ?
C43 C44 1.420(10) . ?
C44 C48 1.524(11) . ?
C45 C46 1.515(12) . ?
C45 C47 1.586(11) . ?
C48 C50 1.515(12) . ?
C48 C49 1.522(12) . ?
N1 Fe1 2.054(6) . ?
N2 Fe1 2.034(5) . ?
N3 Fe1 2.047(6) . ?
N4 Fe1 2.044(6) . ?

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
C6 C1 C2 122.5(7) . . ?
C6 C1 N1 119.3(7) . . ?
C2 C1 N1 117.9(7) . . ?
C1 C2 C3 115.9(8) . . ?
C1 C2 C7 123.3(8) . . ?
C3 C2 C7 120.8(9) . . ?
C4 C3 C2 122.4(8) . . ?
C3 C4 C5 120.0(7) . . ?
C6 C5 C4 120.6(8) . . ?
C1 C6 C5 118.5(8) . . ?
C1 C6 C10 120.4(7) . . ?
C5 C6 C10 121.1(8) . . ?
C9 C7 C2 113.2(10) . . ?
C9 C7 C8 107.7(10) . . ?
C2 C7 C8 113.3(9) . . ?
C11 C10 C6 111.1(8) . . ?
C11 C10 C12 110.6(8) . . ?
C6 C10 C12 113.7(8) . . ?
N2 C13 N1 115.0(6) . . ?
C15 C14 C19 121.8(6) . . ?
C15 C14 N2 120.3(6) . . ?
C19 C14 N2 117.6(6) . . ?
C14 C15 C16 118.4(6) . . ?
C14 C15 C20 122.3(6) . . ?
C16 C15 C20 119.1(7) . . ?
C17 C16 C15 120.3(7) . . ?
C18 C17 C16 120.4(7) . . ?
C17 C18 C19 121.1(7) . . ?
C18 C19 C14 117.7(7) . . ?
C18 C19 C23 121.7(6) . . ?
C14 C19 C23 120.6(6) . . ?
C21 C20 C22 111.6(7) . . ?
C21 C20 C15 111.0(7) . . ?
C22 C20 C15 111.0(7) . . ?
C25 C23 C19 110.8(6) . . ?
C25 C23 C24 110.5(7) . . ?
C19 C23 C24 112.9(7) . . ?
C27 C26 C31 122.3(6) . . ?
C27 C26 N3 120.2(6) . . ?
C31 C26 N3 117.3(6) . . ?
C26 C27 C28 117.5(6) . . ?
C26 C27 C32 121.0(6) . . ?
C28 C27 C32 121.2(6) . . ?
C29 C28 C27 121.3(7) . . ?
C30 C29 C28 120.0(7) . . ?
C29 C30 C31 122.2(7) . . ?
C30 C31 C26 116.7(6) . . ?
C30 C31 C35 122.5(6) . . ?
C26 C31 C35 120.8(6) . . ?
C27 C32 C33 108.6(7) . . ?
C27 C32 C34 114.4(7) . . ?
C33 C32 C34 109.9(7) . . ?
C31 C35 C39 111.0(6) . . ?
C31 C35 C38 113.6(6) . . ?
C39 C35 C38 110.4(6) . . ?
N4 C36 N3 114.2(6) . . ?
C44 C37 C40 121.7(7) . . ?
C44 C37 N4 119.2(7) . . ?
C40 C37 N4 118.9(7) . . ?
C41 C40 C37 116.4(7) . . ?
C41 C40 C45 122.7(7) . . ?
C37 C40 C45 120.9(6) . . ?
C42 C41 C40 122.2(7) . . ?
C41 C42 C43 120.7(7) . . ?
C42 C43 C44 120.5(7) . . ?
C37 C44 C43 118.4(7) . . ?
C37 C44 C48 121.7(7) . . ?
C43 C44 C48 119.9(7) . . ?
C40 C45 C46 111.4(7) . . ?
C40 C45 C47 112.9(7) . . ?
C46 C45 C47 110.7(7) . . ?
C50 C48 C49 110.5(8) . . ?
C50 C48 C44 113.7(7) . . ?
C49 C48 C44 110.3(7) . . ?
C13 N1 C1 125.1(6) . . ?
C13 N1 Fe1 88.9(4) . . ?
C1 N1 Fe1 145.8(5) . . ?
C13 N2 C14 123.5(6) . . ?
C13 N2 Fe1 89.8(4) . . ?
C14 N2 Fe1 146.0(5) . . ?
C36 N3 C26 123.6(6) . . ?
C36 N3 Fe1 89.3(4) . . ?
C26 N3 Fe1 146.7(5) . . ?
C36 N4 C37 126.2(6) . . ?
C36 N4 Fe1 90.4(4) . . ?
C37 N4 Fe1 142.1(5) . . ?
N2 Fe1 N4 119.0(2) . . ?
N2 Fe1 N3 158.9(2) . . ?
N4 Fe1 N3 66.0(2) . . ?
N2 Fe1 N1 66.2(2) . . ?
N4 Fe1 N1 159.3(2) . . ?
N3 Fe1 N1 117.2(2) . . ?

_refine_diff_density_max         1.493
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2175762'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H46 N4 O2 V'
_chemical_formula_weight         641.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.479(5)
_cell_length_b                   12.620(5)
_cell_length_c                   15.960(5)
_cell_angle_alpha                108.573(5)
_cell_angle_beta                 92.537(5)
_cell_angle_gamma                107.338(5)
_cell_volume                     1707.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5711
_cell_measurement_theta_min      2.2734
_cell_measurement_theta_max      29.2181

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.329
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            13170
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7355
_reflns_number_gt                6276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+0.7929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7355
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.55362(17) 0.51610(13) 0.84560(10) 0.0165(3) Uani 1 1 d . . . . .
H1 H 0.576559 0.523710 0.790007 0.020 Uiso 1 1 calc R U . . .
C2 C 0.45039(17) 0.67368(13) 0.88058(10) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.40120(19) 0.75004(14) 0.94818(10) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.394381 0.738328 1.003982 0.024 Uiso 1 1 calc R U . . .
C4 C 0.36215(19) 0.84224(15) 0.93608(11) 0.0226(4) Uani 1 1 d . . . . .
H4 H 0.331883 0.893429 0.984147 0.027 Uiso 1 1 calc R U . . .
C5 C 0.36646(18) 0.86131(14) 0.85456(11) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.4101(2) 0.78284(15) 0.78644(11) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.412231 0.792673 0.729871 0.028 Uiso 1 1 calc R U . . .
C7 C 0.45080(19) 0.69052(14) 0.79773(10) 0.0209(3) Uani 1 1 d . . . . .
H7 H 0.479034 0.638554 0.749122 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3208(2) 0.96048(16) 0.84134(13) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.357439 0.975227 0.788266 0.045 Uiso 1 1 calc R U . . .
H8B H 0.363916 1.032450 0.894000 0.045 Uiso 1 1 calc R U . . .
H8C H 0.211531 0.938115 0.833162 0.045 Uiso 1 1 calc R U . . .
C9 C 0.64178(17) 0.35325(13) 0.81929(9) 0.0150(3) Uani 1 1 d . . . . .
C10 C 0.59631(17) 0.23740(14) 0.82028(10) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.524158 0.216003 0.856651 0.020 Uiso 1 1 calc R U . . .
C11 C 0.65396(18) 0.15340(14) 0.76958(10) 0.0185(3) Uani 1 1 d . . . . .
H11 H 0.621562 0.075892 0.772325 0.022 Uiso 1 1 calc R U . . .
C12 C 0.75867(18) 0.18062(14) 0.71459(10) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.80436(19) 0.29530(15) 0.71354(11) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.875408 0.315684 0.676298 0.028 Uiso 1 1 calc R U . . .
C14 C 0.74936(18) 0.38168(14) 0.76539(10) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.784883 0.459873 0.764162 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8174(2) 0.08773(15) 0.65687(12) 0.0283(4) Uani 1 1 d . . . . .
H15A H 0.746673 0.040528 0.601472 0.042 Uiso 1 1 calc R U . . .
H15B H 0.829305 0.035970 0.689263 0.042 Uiso 1 1 calc R U . . .
H15C H 0.914476 0.126408 0.642422 0.042 Uiso 1 1 calc R U . . .
C16 C 0.15417(19) 0.43508(15) 0.93837(12) 0.0263(4) Uani 1 1 d . . . . .
H16A H 0.147460 0.457700 0.884728 0.032 Uiso 1 1 calc R U . . .
H16B H 0.168833 0.505591 0.992315 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0140(2) 0.33601(16) 0.93528(12) 0.0283(4) Uani 1 1 d . . . . .
H17A H -0.073668 0.337902 0.900420 0.034 Uiso 1 1 calc R U . . .
H17B H -0.007488 0.340240 0.996179 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0553(2) 0.22630(16) 0.88874(13) 0.0304(4) Uani 1 1 d . . . . .
H18A H -0.005723 0.157228 0.902780 0.036 Uiso 1 1 calc R U . . .
H18B H 0.042536 0.206656 0.823063 0.036 Uiso 1 1 calc R U . . .
C19 C 0.21805(19) 0.26371(14) 0.92770(12) 0.0241(4) Uani 1 1 d . . . . .
H19A H 0.228034 0.250397 0.985222 0.029 Uiso 1 1 calc R U . . .
H19B H 0.271439 0.218982 0.885895 0.029 Uiso 1 1 calc R U . . .
C20 C 0.06595(17) 0.51547(13) 0.66318(10) 0.0162(3) Uani 1 1 d . . . . .
H20 H 0.087311 0.518177 0.722693 0.019 Uiso 1 1 calc R U . . .
C21 C -0.04030(17) 0.66922(13) 0.71108(10) 0.0162(3) Uani 1 1 d . . . . .
C22 C -0.13952(19) 0.71967(14) 0.68454(10) 0.0201(3) Uani 1 1 d . . . . .
H22 H -0.173115 0.698551 0.622627 0.024 Uiso 1 1 calc R U . . .
C23 C -0.18973(19) 0.79979(14) 0.74671(11) 0.0210(3) Uani 1 1 d . . . . .
H23 H -0.256633 0.832562 0.726355 0.025 Uiso 1 1 calc R U . . .
C24 C -0.14447(18) 0.83344(13) 0.83834(10) 0.0190(3) Uani 1 1 d . . . . .
C25 C -0.04559(19) 0.78358(14) 0.86476(10) 0.0208(3) Uani 1 1 d . . . . .
H25 H -0.012754 0.804897 0.926791 0.025 Uiso 1 1 calc R U . . .
C26 C 0.00678(18) 0.70361(14) 0.80345(10) 0.0194(3) Uani 1 1 d . . . . .
H26 H 0.074841 0.671986 0.824096 0.023 Uiso 1 1 calc R U . . .
C27 C -0.2020(2) 0.91915(14) 0.90573(11) 0.0245(4) Uani 1 1 d . . . . .
H27A H -0.294042 0.875122 0.922025 0.037 Uiso 1 1 calc R U . . .
H27B H -0.222967 0.974350 0.879519 0.037 Uiso 1 1 calc R U . . .
H27C H -0.126374 0.963509 0.959307 0.037 Uiso 1 1 calc R U . . .
C28 C 0.14529(17) 0.34819(13) 0.60339(10) 0.0152(3) Uani 1 1 d . . . . .
C29 C 0.23215(18) 0.35844(14) 0.68069(10) 0.0194(3) Uani 1 1 d . . . . .
H29 H 0.262695 0.430771 0.730098 0.023 Uiso 1 1 calc R U . . .
C30 C 0.27414(19) 0.26385(15) 0.68588(11) 0.0221(4) Uani 1 1 d . . . . .
H30 H 0.332314 0.272594 0.739191 0.026 Uiso 1 1 calc R U . . .
C31 C 0.23276(19) 0.15612(14) 0.61447(11) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.15011(18) 0.14768(14) 0.53703(10) 0.0181(3) Uani 1 1 d . . . . .
H32 H 0.122974 0.076311 0.486876 0.022 Uiso 1 1 calc R U . . .
C33 C 0.10642(17) 0.24085(14) 0.53128(10) 0.0162(3) Uani 1 1 d . . . . .
H33 H 0.049136 0.231892 0.477590 0.019 Uiso 1 1 calc R U . . .
C34 C 0.2757(2) 0.05267(16) 0.62128(13) 0.0322(4) Uani 1 1 d . . . . .
H34A H 0.333277 0.075235 0.680409 0.048 Uiso 0.5 1 calc R U P . .
H34B H 0.185019 -0.014660 0.612847 0.048 Uiso 0.5 1 calc R U P . .
H34C H 0.336577 0.030370 0.574983 0.048 Uiso 0.5 1 calc R U P . .
H34D H 0.236638 -0.014605 0.565084 0.048 Uiso 0.5 1 calc R U P . .
H34E H 0.384897 0.075290 0.632646 0.048 Uiso 0.5 1 calc R U P . .
H34F H 0.233338 0.030260 0.670510 0.048 Uiso 0.5 1 calc R U P . .
C35 C 0.26784(19) 0.74252(14) 0.53052(12) 0.0234(4) Uani 1 1 d . . . . .
H35A H 0.257295 0.778225 0.593847 0.028 Uiso 1 1 calc R U . . .
H35B H 0.206243 0.766215 0.492819 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4306(2) 0.78238(17) 0.51784(16) 0.0388(5) Uani 1 1 d . . . . .
H36A H 0.439840 0.794654 0.459803 0.047 Uiso 1 1 calc R U . . .
H36B H 0.488750 0.856861 0.566612 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4839(2) 0.68114(18) 0.52024(15) 0.0384(5) Uani 1 1 d . . . . .
H37A H 0.565904 0.675763 0.484530 0.046 Uiso 1 1 calc R U . . .
H37B H 0.518492 0.690248 0.582369 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3460(2) 0.57489(16) 0.47948(13) 0.0296(4) Uani 1 1 d . . . . .
H38A H 0.339341 0.543703 0.413596 0.036 Uiso 1 1 calc R U . . .
H38B H 0.347282 0.511467 0.503080 0.036 Uiso 1 1 calc R U . . .
N1 N 0.49463(15) 0.58747(11) 0.90158(8) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.57833(15) 0.43355(11) 0.87254(8) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.00688(15) 0.58958(11) 0.64431(8) 0.0169(3) Uani 1 1 d . . . . .
N4 N 0.09320(15) 0.43743(11) 0.59357(8) 0.0164(3) Uani 1 1 d . . . . .
V1 V 0.500000 0.500000 1.000000 0.01338(9) Uani 1 2 d S . P . .
V2 V 0.000000 0.500000 0.500000 0.01392(9) Uani 1 2 d S . P . .
O1 O 0.27656(12) 0.38838(9) 0.94086(7) 0.0201(2) Uani 1 1 d . . . . .
O2 O 0.22179(13) 0.61556(10) 0.50410(8) 0.0235(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.322(2) . ?
C1 N1 1.324(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(2) . ?
C2 N1 1.4013(19) . ?
C2 C7 1.405(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 C8 1.510(2) . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.402(2) . ?
C9 C10 1.401(2) . ?
C9 N2 1.4039(19) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(2) . ?
C12 C15 1.510(2) . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O1 1.454(2) . ?
C16 C17 1.515(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.444(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.3232(19) . ?
C20 N3 1.325(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(2) . ?
C21 N3 1.4048(19) . ?
C21 C26 1.407(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(2) . ?
C24 C27 1.512(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(2) . ?
C28 C33 1.403(2) . ?
C28 N4 1.4049(19) . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(2) . ?
C31 C34 1.512(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 O2 1.439(2) . ?
C35 C36 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.501(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.441(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N1 V1 2.1953(13) . ?
N2 V1 2.1933(14) . ?
N3 V2 2.2070(14) . ?
N4 V2 2.1643(13) . ?
V1 O1 2.1352(14) 2_667 ?
V1 O1 2.1352(14) . ?
V2 O2 2.1566(14) . ?
V2 O2 2.1566(14) 2_566 ?

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
N2 C1 N1 115.26(14) . . ?
N2 C1 H1 122.4 . . ?
N1 C1 H1 122.4 . . ?
C3 C2 N1 117.18(13) . . ?
C3 C2 C7 116.90(14) . . ?
N1 C2 C7 125.92(14) . . ?
C4 C3 C2 121.94(15) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.26(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 116.76(15) . . ?
C6 C5 C8 122.28(15) . . ?
C4 C5 C8 120.93(15) . . ?
C5 C6 C7 122.68(15) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C2 120.38(15) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.50(14) . . ?
C14 C9 N2 124.17(14) . . ?
C10 C9 N2 118.33(14) . . ?
C11 C10 C9 121.60(14) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 121.08(15) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 117.54(14) . . ?
C13 C12 C15 121.43(15) . . ?
C11 C12 C15 121.02(15) . . ?
C12 C13 C14 122.15(15) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C9 120.11(15) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 105.70(14) . . ?
O1 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 102.14(14) . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C19 C18 C17 102.45(14) . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
O1 C19 C18 104.73(13) . . ?
O1 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
N4 C20 N3 115.51(14) . . ?
N4 C20 H20 122.2 . . ?
N3 C20 H20 122.2 . . ?
C22 C21 N3 118.23(14) . . ?
C22 C21 C26 117.22(14) . . ?
N3 C21 C26 124.55(14) . . ?
C23 C22 C21 121.40(15) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.64(15) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 116.99(14) . . ?
C25 C24 C27 121.73(15) . . ?
C23 C24 C27 121.28(15) . . ?
C26 C25 C24 122.25(15) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 120.49(15) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.59(14) . . ?
C29 C28 N4 124.51(14) . . ?
C33 C28 N4 117.89(13) . . ?
C30 C29 C28 120.69(14) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.56(15) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 117.44(14) . . ?
C32 C31 C34 121.24(15) . . ?
C30 C31 C34 121.32(15) . . ?
C33 C32 C31 121.56(14) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C28 121.12(14) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
O2 C35 C36 106.01(14) . . ?
O2 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 103.90(15) . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 C36 102.71(16) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
O2 C38 C37 105.75(15) . . ?
O2 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C1 N1 C2 122.73(13) . . ?
C1 N1 V1 91.65(10) . . ?
C2 N1 V1 145.51(10) . . ?
C1 N2 C9 120.54(13) . . ?
C1 N2 V1 91.81(9) . . ?
C9 N2 V1 147.54(10) . . ?
C20 N3 C21 121.09(13) . . ?
C20 N3 V2 90.43(9) . . ?
C21 N3 V2 147.47(10) . . ?
C20 N4 C28 121.36(13) . . ?
C20 N4 V2 92.36(10) . . ?
C28 N4 V2 145.59(10) . . ?
O1 V1 O1 180.0 2_667 . ?
O1 V1 N2 89.84(5) 2_667 . ?
O1 V1 N2 90.17(5) . . ?
O1 V1 N2 90.16(5) 2_667 2_667 ?
O1 V1 N2 89.83(5) . 2_667 ?
N2 V1 N2 180.00(6) . 2_667 ?
O1 V1 N1 87.70(5) 2_667 2_667 ?
O1 V1 N1 92.30(5) . 2_667 ?
N2 V1 N1 118.77(5) . 2_667 ?
N2 V1 N1 61.23(5) 2_667 2_667 ?
O1 V1 N1 92.30(5) 2_667 . ?
O1 V1 N1 87.70(5) . . ?
N2 V1 N1 61.23(5) . . ?
N2 V1 N1 118.77(5) 2_667 . ?
N1 V1 N1 180.00(7) 2_667 . ?
O2 V2 O2 180.0 . 2_566 ?
O2 V2 N4 91.17(5) . 2_566 ?
O2 V2 N4 88.83(5) 2_566 2_566 ?
O2 V2 N4 88.83(5) . . ?
O2 V2 N4 91.17(5) 2_566 . ?
N4 V2 N4 180.00(4) 2_566 . ?
O2 V2 N3 88.70(5) . 2_566 ?
O2 V2 N3 91.30(5) 2_566 2_566 ?
N4 V2 N3 61.64(5) 2_566 2_566 ?
N4 V2 N3 118.36(5) . 2_566 ?
O2 V2 N3 91.30(5) . . ?
O2 V2 N3 88.70(5) 2_566 . ?
N4 V2 N3 118.36(5) 2_566 . ?
N4 V2 N3 61.64(5) . . ?
N3 V2 N3 180.0 2_566 . ?
C19 O1 C16 109.89(13) . . ?
C19 O1 V1 124.65(10) . . ?
C16 O1 V1 122.26(10) . . ?
C35 O2 C38 110.15(13) . . ?
C35 O2 V2 125.86(10) . . ?
C38 O2 V2 123.99(10) . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2161491'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.800 Why?
RESPONSE: The crystal quality was not sufficient to collect complete diffraction data. 
The data was processed after some time: when we realized that the completeness was low, 
the crystals were no longer available.
;
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.7 Ratio
RESPONSE: Unresolvable disorder due to limited resolution of crystals data.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: The unit cell is reasonable large and these low angle 
reflections are probably missing due to the beamstop.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 3828 Report
RESPONSE: These reflections were probably affected by unexpected 
deviations in their intensities for symmetry equivalent measurements 
and omitted during initial data reduction.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C229 H324 N16 O20 V4'
_chemical_formula_weight         3824.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3254(4)
_cell_length_b                   48.4643(15)
_cell_length_c                   15.4889(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.021(2)
_cell_angle_gamma                90
_cell_volume                     11504.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8616
_cell_measurement_theta_min      2.2650
_cell_measurement_theta_max      28.2300

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             4124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            25402
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measured_fraction_theta_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_point_group_measured_fraction_full 0.800
_reflns_number_total             18423
_reflns_number_gt                14625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_refine_special_details          
;
DFIX, SIMU and DELU instructions were used to model disorder on isopropyl groups.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+17.2426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18423
_refine_ls_number_parameters     1305
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8988(2) 0.14382(7) 0.0965(2) 0.0190(8) Uani 1 1 d . . . . .
C2 C 0.8446(3) 0.13333(8) -0.0499(2) 0.0290(9) Uani 1 1 d . . . . .
C3 C 0.8400(3) 0.10585(9) -0.0783(2) 0.0412(12) Uani 1 1 d . . . . .
C4 C 0.7708(4) 0.09812(11) -0.1306(3) 0.0643(17) Uani 1 1 d . . . . .
H4 H 0.766885 0.079631 -0.150583 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7076(5) 0.11693(13) -0.1538(4) 0.0779(19) Uani 1 1 d . . . . .
H5 H 0.660468 0.111295 -0.189584 0.094 Uiso 1 1 calc R U . . .
C6 C 0.7122(4) 0.14366(11) -0.1257(3) 0.0613(15) Uani 1 1 d . . . . .
H6 H 0.668009 0.156356 -0.142289 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7802(3) 0.15255(9) -0.0735(2) 0.0376(11) Uani 1 1 d . . . . .
C8 C 0.9093(3) 0.08453(9) -0.0566(2) 0.0440(12) Uani 1 1 d . . . . .
H8 H 0.949684 0.092617 -0.012570 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8701(4) 0.05809(9) -0.0195(3) 0.0554(15) Uani 1 1 d . . . . .
H9A H 0.831335 0.062714 0.028729 0.083 Uiso 1 1 calc R U . . .
H9B H 0.917015 0.046031 0.001133 0.083 Uiso 1 1 calc R U . . .
H9C H 0.836705 0.048556 -0.064460 0.083 Uiso 1 1 calc R U . . .
C10 C 0.9620(4) 0.07835(11) -0.1387(3) 0.0700(18) Uani 1 1 d . . . . .
H10A H 0.924643 0.068834 -0.180581 0.105 Uiso 1 1 calc R U . . .
H10B H 1.011883 0.066595 -0.124201 0.105 Uiso 1 1 calc R U . . .
H10C H 0.982948 0.095697 -0.163755 0.105 Uiso 1 1 calc R U . . .
C11 C 0.7815(3) 0.18206(9) -0.0433(3) 0.0442(11) Uani 1 1 d . . . . .
H11 H 0.836833 0.185326 -0.010609 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7043(4) 0.18768(12) 0.0171(3) 0.0666(16) Uani 1 1 d . . . . .
H12A H 0.649549 0.184289 -0.013826 0.100 Uiso 1 1 calc R U . . .
H12B H 0.706156 0.206921 0.036429 0.100 Uiso 1 1 calc R U . . .
H12C H 0.707878 0.175410 0.067267 0.100 Uiso 1 1 calc R U . . .
C13 C 0.7773(4) 0.20257(11) -0.1190(3) 0.0595(14) Uani 1 1 d . . . . .
H13A H 0.824868 0.198691 -0.159527 0.089 Uiso 1 1 calc R U . . .
H13B H 0.783200 0.221439 -0.097021 0.089 Uiso 1 1 calc R U . . .
H13C H 0.721197 0.200646 -0.148799 0.089 Uiso 1 1 calc R U . . .
C14 C 0.9951(3) 0.14919(7) -0.0237(2) 0.0251(9) Uani 1 1 d . . . . .
H14 H 1.037345 0.155373 0.016835 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0984(3) 0.16098(9) -0.1231(2) 0.0365(11) Uani 1 1 d . . . . .
C16 C 1.1002(3) 0.18931(9) -0.1425(2) 0.0375(11) Uani 1 1 d . . . . .
C17 C 1.1794(3) 0.20183(11) -0.1607(3) 0.0491(13) Uani 1 1 d . . . . .
H17 H 1.181379 0.221076 -0.172067 0.059 Uiso 1 1 calc R U . . .
C18 C 1.2554(3) 0.18653(12) -0.1624(3) 0.0553(14) Uani 1 1 d . . . . .
H18 H 1.309398 0.195289 -0.174992 0.066 Uiso 1 1 calc R U . . .
C19 C 1.2532(3) 0.15845(13) -0.1457(3) 0.0609(16) Uani 1 1 d . . . . .
H19 H 1.305811 0.148076 -0.147607 0.073 Uiso 1 1 calc R U . . .
C20 C 1.1748(3) 0.14518(10) -0.1260(3) 0.0484(13) Uani 1 1 d . . . . .
C21 C 1.0171(3) 0.20610(9) -0.1433(3) 0.0424(12) Uani 1 1 d . . . . .
H21 H 0.967329 0.192775 -0.143853 0.051 Uiso 1 1 calc R U . . .
C22 C 1.0078(4) 0.22362(10) -0.0621(3) 0.0556(14) Uani 1 1 d . . . . .
H22A H 1.009772 0.211670 -0.011075 0.083 Uiso 1 1 calc R U . . .
H22B H 0.951918 0.233443 -0.063605 0.083 Uiso 1 1 calc R U . . .
H22C H 1.055648 0.236997 -0.059375 0.083 Uiso 1 1 calc R U . . .
C23 C 1.0080(3) 0.22433(10) -0.2236(3) 0.0510(13) Uani 1 1 d . . . . .
H23A H 1.054470 0.238205 -0.223935 0.077 Uiso 1 1 calc R U . . .
H23B H 0.951088 0.233572 -0.222694 0.077 Uiso 1 1 calc R U . . .
H23C H 1.012436 0.212869 -0.275534 0.077 Uiso 1 1 calc R U . . .
C24 C 1.1742(3) 0.11401(11) -0.1117(3) 0.0639(17) Uani 1 1 d D U . . .
H24 H 1.113816 0.110063 -0.090588 0.077 Uiso 1 1 calc R U . A 2
C25 C 1.1793(5) 0.09865(13) -0.1996(3) 0.086(2) Uani 1 1 d . . . . .
H25A H 1.130188 0.104245 -0.236110 0.129 Uiso 1 1 calc R U . . .
H25B H 1.176807 0.078692 -0.189670 0.129 Uiso 1 1 calc R U . . .
H25C H 1.234287 0.103309 -0.228483 0.129 Uiso 1 1 calc R U . . .
C27 C 0.7650(3) 0.20511(10) 0.2456(3) 0.0471(13) Uani 1 1 d . . . . .
H27A H 0.747990 0.204902 0.307255 0.057 Uiso 1 1 calc R U . . .
H27B H 0.719778 0.195250 0.211945 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7741(4) 0.23442(11) 0.2139(4) 0.0701(17) Uani 1 1 d . . . . .
H28A H 0.736228 0.237620 0.163071 0.084 Uiso 1 1 calc R U . . .
H28B H 0.757675 0.247644 0.259848 0.084 Uiso 1 1 calc R U . . .
C29 C 0.8674(4) 0.23765(10) 0.1904(3) 0.0571(14) Uani 1 1 d . . . . .
H29A H 0.899890 0.246981 0.237326 0.068 Uiso 1 1 calc R U . . .
H29B H 0.873452 0.248632 0.136868 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9008(3) 0.20896(8) 0.1772(2) 0.0358(10) Uani 1 1 d . . . . .
H30A H 0.893139 0.203132 0.116416 0.043 Uiso 1 1 calc R U . . .
H30B H 0.963468 0.207750 0.192334 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0036(2) 0.14912(7) 0.39761(18) 0.0166(8) Uani 1 1 d . . . . .
C32 C 1.1572(2) 0.16311(7) 0.3976(2) 0.0191(8) Uani 1 1 d . . . . .
C33 C 1.2030(2) 0.15278(7) 0.3259(2) 0.0231(8) Uani 1 1 d . . . . .
C34 C 1.2896(3) 0.14607(8) 0.3375(2) 0.0305(10) Uani 1 1 d . . . . .
H34 H 1.322044 0.138716 0.290571 0.037 Uiso 1 1 calc R U . . .
C35 C 1.3302(3) 0.14987(9) 0.4166(2) 0.0337(10) Uani 1 1 d . . . . .
H35 H 1.389912 0.145053 0.423660 0.040 Uiso 1 1 calc R U . . .
C36 C 1.2838(3) 0.16070(9) 0.4855(2) 0.0315(10) Uani 1 1 d . . . . .
H36 H 1.312387 0.163431 0.539251 0.038 Uiso 1 1 calc R U . . .
C37 C 1.1967(2) 0.16762(7) 0.4774(2) 0.0232(8) Uani 1 1 d . . . . .
C38 C 1.1587(3) 0.14787(8) 0.2396(2) 0.0284(9) Uani 1 1 d . . . . .
H38 H 1.103016 0.158652 0.238989 0.034 Uiso 1 1 calc R U . . .
C39 C 1.2145(3) 0.15754(10) 0.1631(2) 0.0408(11) Uani 1 1 d . . . . .
H39A H 1.229920 0.177012 0.170914 0.061 Uiso 1 1 calc R U . . .
H39B H 1.181440 0.155344 0.109431 0.061 Uiso 1 1 calc R U . . .
H39C H 1.267900 0.146442 0.160265 0.061 Uiso 1 1 calc R U . . .
C40 C 1.1357(3) 0.11729(9) 0.2294(3) 0.0399(11) Uani 1 1 d . . . . .
H40A H 1.189496 0.106424 0.225640 0.060 Uiso 1 1 calc R U . . .
H40B H 1.101312 0.114704 0.176711 0.060 Uiso 1 1 calc R U . . .
H40C H 1.101647 0.111183 0.279443 0.060 Uiso 1 1 calc R U . . .
C41 C 1.1477(3) 0.18016(8) 0.5537(2) 0.0273(9) Uani 1 1 d . . . . .
H41 H 1.084908 0.182008 0.537253 0.033 Uiso 1 1 calc R U . . .
C42 C 1.1833(3) 0.20904(9) 0.5739(3) 0.0388(11) Uani 1 1 d . . . . .
H42A H 1.244995 0.207667 0.590145 0.058 Uiso 1 1 calc R U . . .
H42B H 1.150153 0.217099 0.621700 0.058 Uiso 1 1 calc R U . . .
H42C H 1.177619 0.220786 0.522697 0.058 Uiso 1 1 calc R U . . .
C43 C 1.1535(3) 0.16136(9) 0.6334(2) 0.0374(11) Uani 1 1 d . . . . .
H43A H 1.134431 0.142699 0.617872 0.056 Uiso 1 1 calc R U . . .
H43B H 1.115743 0.168636 0.679077 0.056 Uiso 1 1 calc R U . . .
H43C H 1.213910 0.160746 0.653985 0.056 Uiso 1 1 calc R U . . .
C44 C 1.0403(2) 0.19617(7) 0.36466(19) 0.0191(8) Uani 1 1 d . . . . .
H44 H 0.980947 0.200040 0.351645 0.023 Uiso 1 1 calc R U . . .
C45 C 1.0694(2) 0.24253(7) 0.3404(2) 0.0228(8) Uani 1 1 d . . . . .
C46 C 1.0139(3) 0.25787(8) 0.3944(2) 0.0267(9) Uani 1 1 d . . . . .
C47 C 0.9949(3) 0.28508(8) 0.3706(2) 0.0327(10) Uani 1 1 d . . . . .
H47 H 0.957499 0.295893 0.405900 0.039 Uiso 1 1 calc R U . . .
C48 C 1.0299(3) 0.29642(9) 0.2963(3) 0.0359(10) Uani 1 1 d . . . . .
H48 H 1.016107 0.314888 0.280856 0.043 Uiso 1 1 calc R U . . .
C49 C 1.0849(3) 0.28102(8) 0.2442(2) 0.0345(10) Uani 1 1 d . . . . .
H49 H 1.108418 0.289039 0.193327 0.041 Uiso 1 1 calc R U . . .
C50 C 1.1060(3) 0.25420(8) 0.2653(2) 0.0267(9) Uani 1 1 d . . . . .
C51 C 0.9746(3) 0.24595(8) 0.4771(2) 0.0320(10) Uani 1 1 d . . . . .
H51 H 1.006313 0.228402 0.490120 0.038 Uiso 1 1 calc R U . . .
C52 C 0.9875(4) 0.26526(9) 0.5542(3) 0.0494(13) Uani 1 1 d . . . . .
H52A H 1.049589 0.269779 0.559963 0.074 Uiso 1 1 calc R U . . .
H52B H 0.967237 0.256117 0.606926 0.074 Uiso 1 1 calc R U . . .
H52C H 0.954054 0.282236 0.545065 0.074 Uiso 1 1 calc R U . . .
C53 C 0.8788(3) 0.23877(10) 0.4649(3) 0.0494(13) Uani 1 1 d . . . . .
H53A H 0.846091 0.255484 0.450023 0.074 Uiso 1 1 calc R U . . .
H53B H 0.855613 0.230967 0.518594 0.074 Uiso 1 1 calc R U . . .
H53C H 0.872867 0.225222 0.418297 0.074 Uiso 1 1 calc R U . . .
C54 C 1.1671(3) 0.23666(9) 0.2099(2) 0.0329(10) Uani 1 1 d . . . . .
H54 H 1.143927 0.217395 0.212879 0.040 Uiso 1 1 calc R U . . .
C55 C 1.1672(5) 0.24426(15) 0.1165(3) 0.096(3) Uani 1 1 d . . . . .
H55A H 1.195425 0.262259 0.109152 0.143 Uiso 1 1 calc R U . . .
H55B H 1.107036 0.245231 0.095406 0.143 Uiso 1 1 calc R U . . .
H55C H 1.199383 0.230281 0.083688 0.143 Uiso 1 1 calc R U . . .
C56 C 1.2574(4) 0.23556(14) 0.2477(4) 0.0778(19) Uani 1 1 d . . . . .
H56A H 1.291918 0.221605 0.217150 0.117 Uiso 1 1 calc R U . . .
H56B H 1.253847 0.230737 0.309004 0.117 Uiso 1 1 calc R U . . .
H56C H 1.285447 0.253634 0.241451 0.117 Uiso 1 1 calc R U . . .
C57 C 0.9144(3) 0.08564(7) 0.2360(2) 0.0234(8) Uani 1 1 d . . . . .
C58 C 0.9262(3) 0.03542(7) 0.2183(2) 0.0301(10) Uani 1 1 d . . . . .
C59 C 0.8489(3) 0.02069(8) 0.2072(2) 0.0376(11) Uani 1 1 d . . . . .
C60 C 0.8512(3) -0.00220(8) 0.1518(2) 0.0426(12) Uani 1 1 d . . . . .
H60 H 0.800207 -0.013061 0.144095 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9265(4) -0.00909(9) 0.1085(2) 0.0435(13) Uani 1 1 d . . . . .
H61 H 0.926378 -0.024336 0.069992 0.052 Uiso 1 1 calc R U . . .
C62 C 1.0016(4) 0.00574(8) 0.1203(2) 0.0400(12) Uani 1 1 d . . . . .
H62 H 1.053047 0.000349 0.090508 0.048 Uiso 1 1 calc R U . . .
C63 C 1.0044(3) 0.02875(8) 0.1755(2) 0.0328(11) Uani 1 1 d . . . . .
C64 C 0.7650(3) 0.02923(10) 0.2509(3) 0.0483(13) Uani 1 1 d . . . . .
H64 H 0.781353 0.039223 0.305018 0.058 Uiso 1 1 calc R U . . .
C65 C 0.7143(4) 0.04919(12) 0.1955(4) 0.0719(17) Uani 1 1 d . . . . .
H65A H 0.752695 0.064309 0.177481 0.108 Uiso 1 1 calc R U . . .
H65B H 0.665329 0.056666 0.228740 0.108 Uiso 1 1 calc R U . . .
H65C H 0.692105 0.039577 0.144404 0.108 Uiso 1 1 calc R U . . .
C66 C 0.7099(4) 0.00451(12) 0.2773(4) 0.0711(18) Uani 1 1 d . . . . .
H66A H 0.686610 -0.004525 0.225585 0.107 Uiso 1 1 calc R U . . .
H66B H 0.661439 0.010725 0.313770 0.107 Uiso 1 1 calc R U . . .
H66C H 0.746017 -0.008596 0.309618 0.107 Uiso 1 1 calc R U . . .
C67 C 1.0879(3) 0.04451(8) 0.1853(2) 0.0355(11) Uani 1 1 d . . . . .
H67 H 1.078399 0.059316 0.229238 0.043 Uiso 1 1 calc R U . . .
C68 C 1.1137(3) 0.05841(9) 0.0995(2) 0.0445(12) Uani 1 1 d . . . . .
H68A H 1.126487 0.044213 0.056241 0.067 Uiso 1 1 calc R U . . .
H68B H 1.165664 0.069861 0.108528 0.067 Uiso 1 1 calc R U . . .
H68C H 1.065544 0.070007 0.079138 0.067 Uiso 1 1 calc R U . . .
C69 C 1.1623(3) 0.02589(10) 0.2171(3) 0.0531(14) Uani 1 1 d . . . . .
H69A H 1.144725 0.016766 0.270783 0.080 Uiso 1 1 calc R U . . .
H69B H 1.214454 0.037091 0.227555 0.080 Uiso 1 1 calc R U . . .
H69C H 1.175178 0.011915 0.173137 0.080 Uiso 1 1 calc R U . . .
C70 C 0.9281(3) 0.05273(7) 0.3632(2) 0.0247(9) Uani 1 1 d . . . . .
H70 H 0.941933 0.034158 0.377191 0.030 Uiso 1 1 calc R U . . .
C71 C 0.9335(3) 0.05705(7) 0.5114(2) 0.0231(9) Uani 1 1 d . . . . .
C72 C 0.8637(3) 0.05044(7) 0.5666(2) 0.0276(9) Uani 1 1 d . . . . .
C73 C 0.8842(3) 0.03896(8) 0.6470(2) 0.0358(11) Uani 1 1 d . . . . .
H73 H 0.838262 0.034001 0.685092 0.043 Uiso 1 1 calc R U . . .
C74 C 0.9687(3) 0.03469(9) 0.6721(2) 0.0399(12) Uani 1 1 d . . . . .
H74 H 0.980597 0.026536 0.726632 0.048 Uiso 1 1 calc R U . . .
C75 C 1.0373(3) 0.04218(8) 0.6185(2) 0.0348(10) Uani 1 1 d . . . . .
H75 H 1.095772 0.039628 0.637152 0.042 Uiso 1 1 calc R U . . .
C76 C 1.0204(3) 0.05358(7) 0.5364(2) 0.0285(10) Uani 1 1 d . . . . .
C77 C 0.7694(3) 0.05494(8) 0.5407(2) 0.0309(10) Uani 1 1 d . . . . .
H77 H 0.769410 0.067377 0.489178 0.037 Uiso 1 1 calc R U . . .
C78 C 0.7260(4) 0.02812(10) 0.5137(4) 0.0609(15) Uani 1 1 d . . . . .
H78A H 0.760587 0.019353 0.468126 0.091 Uiso 1 1 calc R U . . .
H78B H 0.667194 0.031973 0.492113 0.091 Uiso 1 1 calc R U . . .
H78C H 0.722393 0.015726 0.563603 0.091 Uiso 1 1 calc R U . . .
C79 C 0.7167(3) 0.06939(11) 0.6116(3) 0.0541(14) Uani 1 1 d . . . . .
H79A H 0.715195 0.057716 0.663209 0.081 Uiso 1 1 calc R U . . .
H79B H 0.657037 0.072619 0.591150 0.081 Uiso 1 1 calc R U . . .
H79C H 0.744184 0.087085 0.625699 0.081 Uiso 1 1 calc R U . . .
C80 C 1.0991(3) 0.06110(9) 0.4800(2) 0.0346(10) Uani 1 1 d . . . . .
H80 H 1.076697 0.069816 0.425793 0.042 Uiso 1 1 calc R U . . .
C81 C 1.1472(4) 0.03477(11) 0.4552(3) 0.0637(16) Uani 1 1 d . . . . .
H81A H 1.167191 0.025343 0.507585 0.096 Uiso 1 1 calc R U . . .
H81B H 1.197611 0.039410 0.419096 0.096 Uiso 1 1 calc R U . . .
H81C H 1.107797 0.022612 0.423013 0.096 Uiso 1 1 calc R U . . .
C82 C 1.1610(3) 0.08152(10) 0.5234(3) 0.0450(12) Uani 1 1 d . . . . .
H82A H 1.128860 0.098263 0.539082 0.068 Uiso 1 1 calc R U . . .
H82B H 1.208256 0.086271 0.483472 0.068 Uiso 1 1 calc R U . . .
H82C H 1.185649 0.073122 0.575563 0.068 Uiso 1 1 calc R U . . .
C83 C 0.7143(2) 0.12758(7) 0.36177(19) 0.0191(8) Uani 1 1 d . . . . .
C84 C 0.5720(2) 0.14810(7) 0.3252(2) 0.0205(8) Uani 1 1 d . . . . .
C85 C 0.5547(2) 0.17327(7) 0.3674(2) 0.0239(9) Uani 1 1 d . . . . .
C86 C 0.5105(3) 0.19358(8) 0.3219(3) 0.0366(11) Uani 1 1 d . . . . .
H86 H 0.498817 0.210842 0.348599 0.044 Uiso 1 1 calc R U . . .
C87 C 0.4832(3) 0.18894(10) 0.2383(3) 0.0453(12) Uani 1 1 d . . . . .
H87 H 0.453319 0.203102 0.207827 0.054 Uiso 1 1 calc R U . . .
C88 C 0.4985(3) 0.16436(10) 0.1989(2) 0.0400(11) Uani 1 1 d . . . . .
H88 H 0.479227 0.161700 0.141170 0.048 Uiso 1 1 calc R U . . .
C89 C 0.5419(3) 0.14288(8) 0.2413(2) 0.0282(9) Uani 1 1 d . . . . .
C90 C 0.5830(3) 0.17836(8) 0.4604(2) 0.0301(9) Uani 1 1 d . . . . .
H90 H 0.591018 0.159978 0.488617 0.036 Uiso 1 1 calc R U . . .
C91 C 0.6703(3) 0.19377(8) 0.4654(3) 0.0356(10) Uani 1 1 d . . . . .
H91A H 0.714810 0.183439 0.433467 0.053 Uiso 1 1 calc R U . . .
H91B H 0.688108 0.195554 0.525870 0.053 Uiso 1 1 calc R U . . .
H91C H 0.663741 0.212168 0.439886 0.053 Uiso 1 1 calc R U . . .
C92 C 0.5136(3) 0.19432(9) 0.5123(3) 0.0377(11) Uani 1 1 d . . . . .
H92A H 0.510981 0.213429 0.491810 0.057 Uiso 1 1 calc R U . . .
H92B H 0.529222 0.194129 0.573687 0.057 Uiso 1 1 calc R U . . .
H92C H 0.456540 0.185546 0.504507 0.057 Uiso 1 1 calc R U . . .
C93 C 0.5550(3) 0.11537(9) 0.1968(2) 0.0404(11) Uani 1 1 d D U . . .
H93 H 0.568598 0.100321 0.238866 0.048 Uiso 1 1 calc R U . B 2
C94 C 0.6220(3) 0.11689(11) 0.1250(3) 0.0510(13) Uani 1 1 d . . . . .
H94A H 0.603962 0.130808 0.082713 0.076 Uiso 1 1 calc R U . . .
H94B H 0.626454 0.098870 0.096642 0.076 Uiso 1 1 calc R U . . .
H94C H 0.678826 0.121970 0.149251 0.076 Uiso 1 1 calc R U . . .
C96 C 0.5832(2) 0.10853(7) 0.4239(2) 0.0214(8) Uani 1 1 d . . . . .
H96 H 0.618392 0.094915 0.450940 0.026 Uiso 1 1 calc R U . . .
C97 C 0.4715(3) 0.08808(8) 0.4983(3) 0.0317(10) Uani 1 1 d . . . . .
C98 C 0.4569(3) 0.09600(9) 0.5839(3) 0.0354(10) Uani 1 1 d . . . . .
C99 C 0.4280(4) 0.07601(10) 0.6418(3) 0.0577(15) Uani 1 1 d . . . . .
H99 H 0.418157 0.080803 0.700460 0.069 Uiso 1 1 calc R U . . .
C100 C 0.4136(4) 0.04949(11) 0.6148(4) 0.078(2) Uani 1 1 d . . . . .
H100 H 0.396189 0.035907 0.655574 0.093 Uiso 1 1 calc R U . . .
C101 C 0.4240(4) 0.04224(10) 0.5297(4) 0.0698(18) Uani 1 1 d . . . . .
H101 H 0.411481 0.023891 0.512000 0.084 Uiso 1 1 calc R U . . .
C102 C 0.4527(3) 0.06137(9) 0.4688(3) 0.0449(12) Uani 1 1 d . . . . .
C103 C 0.4729(3) 0.12551(9) 0.6132(2) 0.0321(10) Uani 1 1 d . . . . .
H103 H 0.465782 0.137629 0.561409 0.039 Uiso 1 1 calc R U . . .
C104 C 0.5656(3) 0.12949(10) 0.6461(3) 0.0437(12) Uani 1 1 d . . . . .
H10D H 0.575069 0.117795 0.696824 0.066 Uiso 1 1 calc R U . . .
H10E H 0.574355 0.148872 0.661905 0.066 Uiso 1 1 calc R U . . .
H10F H 0.607074 0.124374 0.600666 0.066 Uiso 1 1 calc R U . . .
C105 C 0.4070(3) 0.13537(10) 0.6814(3) 0.0469(12) Uani 1 1 d . . . . .
H10G H 0.347896 0.130240 0.663383 0.070 Uiso 1 1 calc R U . . .
H10H H 0.410815 0.155473 0.687193 0.070 Uiso 1 1 calc R U . . .
H10I H 0.420357 0.126695 0.736976 0.070 Uiso 1 1 calc R U . . .
C106 C 0.4578(3) 0.05395(9) 0.3741(3) 0.0508(13) Uani 1 1 d D U . . .
H106 H 0.501103 0.065706 0.342834 0.061 Uiso 1 1 calc R U . C 2
C108 C 0.4738(6) 0.02304(13) 0.3578(5) 0.110(3) Uani 1 1 d . . . . .
H10M H 0.422412 0.012483 0.375820 0.165 Uiso 1 1 calc R U . . .
H10N H 0.524727 0.016955 0.391054 0.165 Uiso 1 1 calc R U . . .
H10O H 0.484504 0.019997 0.296168 0.165 Uiso 1 1 calc R U . . .
C109 C 0.9364(3) 0.11898(8) 0.6227(2) 0.0319(10) Uani 1 1 d . . . . .
H10P H 0.997249 0.120550 0.601849 0.038 Uiso 1 1 calc R U . . .
H10Q H 0.928466 0.100569 0.649250 0.038 Uiso 1 1 calc R U . . .
C137 C 0.6630(9) -0.0122(4) -0.0320(8) 0.122(7) Uani 0.5 1 d . . P . .
H13D H 0.725693 -0.008195 -0.029678 0.183 Uiso 0.5 1 calc R U P . .
H13E H 0.654148 -0.031424 -0.049226 0.183 Uiso 0.5 1 calc R U P . .
H13F H 0.637251 -0.009135 0.025144 0.183 Uiso 0.5 1 calc R U P . .
C138 C 0.6205(8) 0.0064(3) -0.0960(8) 0.091(5) Uani 0.5 1 d . . P . .
H13G H 0.663613 0.010140 -0.142135 0.109 Uiso 0.5 1 calc R U P . .
H13H H 0.572002 -0.004006 -0.122806 0.109 Uiso 0.5 1 calc R U P . .
C139 C 0.5855(8) 0.0330(4) -0.0680(7) 0.110(7) Uani 0.5 1 d . . P . .
H13I H 0.634792 0.043748 -0.043975 0.132 Uiso 0.5 1 calc R U P . .
H13J H 0.544998 0.029298 -0.019593 0.132 Uiso 0.5 1 calc R U P . .
C140 C 0.5386(8) 0.0514(3) -0.1302(7) 0.094(5) Uani 0.5 1 d . . P . .
H14A H 0.580627 0.057152 -0.175299 0.113 Uiso 0.5 1 calc R U P . .
H14B H 0.492707 0.040377 -0.159042 0.113 Uiso 0.5 1 calc R U P . .
C141 C 0.4967(9) 0.0769(3) -0.0948(7) 0.100(5) Uani 0.5 1 d . . P . .
H14C H 0.456152 0.071838 -0.048469 0.150 Uiso 0.5 1 calc R U P . .
H14D H 0.464632 0.086373 -0.140860 0.150 Uiso 0.5 1 calc R U P . .
H14E H 0.541744 0.089227 -0.071737 0.150 Uiso 0.5 1 calc R U P . .
N1 N 0.9141(2) 0.14139(6) 0.00679(16) 0.0226(7) Uani 1 1 d . . . . .
N2 N 1.0162(2) 0.14856(7) -0.10315(18) 0.0328(8) Uani 1 1 d . . . . .
N3 N 1.06571(18) 0.16953(6) 0.38676(16) 0.0174(6) Uani 1 1 d . . . . .
N4 N 1.0970(2) 0.21530(6) 0.36199(17) 0.0218(7) Uani 1 1 d . . . . .
N5 N 0.9243(2) 0.05908(6) 0.27634(16) 0.0248(8) Uani 1 1 d . . . . .
N6 N 0.91499(19) 0.06921(6) 0.42765(16) 0.0184(6) Uani 1 1 d . . . . .
N7 N 0.62287(19) 0.12760(6) 0.36931(17) 0.0197(7) Uani 1 1 d . . . . .
N8 N 0.5022(2) 0.10864(6) 0.43877(18) 0.0248(7) Uani 1 1 d . . . . .
O1 O 0.96061(16) 0.15013(5) 0.14625(13) 0.0209(6) Uani 1 1 d . . . . .
O2 O 0.82237(17) 0.14038(5) 0.12353(14) 0.0249(6) Uani 1 1 d . . . . .
O3 O 0.84904(17) 0.19203(5) 0.23425(15) 0.0283(6) Uani 1 1 d . . . . .
O4 O 0.92318(15) 0.15486(4) 0.38050(13) 0.0157(5) Uani 1 1 d . . . . .
O5 O 1.02543(15) 0.12599(5) 0.42559(13) 0.0181(5) Uani 1 1 d . . . . .
O6 O 0.90232(16) 0.10642(4) 0.28634(13) 0.0183(5) Uani 1 1 d . . . . .
O7 O 0.9193(2) 0.08637(5) 0.15768(14) 0.0337(7) Uani 1 1 d . . . . .
O8 O 0.75641(15) 0.11066(5) 0.40680(14) 0.0200(5) Uani 1 1 d . . . . .
O9 O 0.74545(16) 0.14540(5) 0.31067(14) 0.0209(6) Uani 1 1 d . . . . .
O10 O 0.87501(16) 0.12288(5) 0.55161(13) 0.0231(6) Uani 1 1 d . . . . .
V1 V 0.86741(4) 0.14781(2) 0.25125(3) 0.01764(15) Uani 1 1 d . . . . .
V2 V 0.89245(4) 0.11187(2) 0.41810(3) 0.01547(14) Uani 1 1 d . . . . .
C135 C 0.8271(7) 0.1510(2) 0.6642(5) 0.0424(18) Uani 0.471(8) 1 d . U P D -1
H13K H 0.782367 0.140180 0.695700 0.051 Uiso 0.471(8) 1 calc R U P D -1
H13L H 0.819893 0.170738 0.678473 0.051 Uiso 0.471(8) 1 calc R U P D -1
C136 C 0.8754(7) 0.16292(18) 0.6401(5) 0.0426(18) Uani 0.529(8) 1 d . U P D 2
H13M H 0.918790 0.175158 0.612256 0.051 Uiso 0.529(8) 1 calc R U P D 2
H13N H 0.837317 0.174057 0.678182 0.051 Uiso 0.529(8) 1 calc R U P D 2
C110 C 0.9167(4) 0.14123(11) 0.6866(3) 0.0519(14) Uani 1 1 d . . . . .
H11P H 0.918488 0.133913 0.746215 0.062 Uiso 0.471(8) 1 calc R U P D -1
H11R H 0.959407 0.156484 0.681577 0.062 Uiso 0.471(8) 1 calc R U P D -1
H11S H 0.877643 0.134184 0.732405 0.062 Uiso 0.529(8) 1 calc R U P D 2
H11T H 0.971239 0.147933 0.713745 0.062 Uiso 0.529(8) 1 calc R U P D 2
C112 C 0.8199(3) 0.14642(9) 0.5703(2) 0.0356(11) Uani 1 1 d . . . . .
H12P H 0.758685 0.142543 0.553846 0.043 Uiso 0.471(8) 1 calc R U P D -1
H12R H 0.840152 0.162886 0.538185 0.043 Uiso 0.471(8) 1 calc R U P D -1
H12S H 0.762942 0.140542 0.594133 0.043 Uiso 0.529(8) 1 calc R U P D 2
H12T H 0.809864 0.157703 0.517918 0.043 Uiso 0.529(8) 1 calc R U P D 2
C95 C 0.4698(6) 0.1007(4) 0.1709(14) 0.065(4) Uani 0.63(4) 1 d D U P E -1
H95A H 0.429764 0.100484 0.220244 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95B H 0.442609 0.110562 0.122682 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95C H 0.482788 0.081706 0.153400 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95D H 0.473676 0.094684 0.110640 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95E H 0.460832 0.084606 0.208203 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95F H 0.420653 0.113462 0.177484 0.097 Uiso 0.317(18) 1 calc R U P E -1
C95A C 0.4709(10) 0.1094(7) 0.1457(15) 0.064(4) Uani 0.37(4) 1 d D U P E 2
H95G H 0.421610 0.107970 0.185713 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95H H 0.460114 0.124525 0.104854 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95I H 0.477348 0.092085 0.113877 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95J H 0.484438 0.108417 0.083916 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95K H 0.445934 0.091862 0.164775 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95L H 0.428700 0.124302 0.155753 0.096 Uiso 0.183(18) 1 calc R U P E 2
C107 C 0.3834(11) 0.0680(5) 0.3239(15) 0.078(4) Uani 0.48(3) 1 d D U P F -1
H10J H 0.387442 0.063050 0.262680 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10K H 0.327121 0.061879 0.346918 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10L H 0.388322 0.088084 0.330050 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10R H 0.347815 0.078959 0.363752 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10S H 0.408136 0.080130 0.279514 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10T H 0.346934 0.053925 0.296382 0.116 Uiso 0.238(15) 1 calc R U P F -1
C777 C 0.3653(7) 0.0572(6) 0.3367(15) 0.078(4) Uani 0.52(3) 1 d D U P F 2
H77A H 0.365924 0.052582 0.275162 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77B H 0.325207 0.044843 0.367158 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77C H 0.345918 0.076356 0.344074 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77D H 0.325442 0.063272 0.382434 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77E H 0.366159 0.071010 0.290438 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77F H 0.345448 0.039498 0.313522 0.116 Uiso 0.262(15) 1 calc R U P F 2
C26 C 1.2463(5) 0.1053(2) -0.0481(4) 0.080(3) Uani 0.83(2) 1 d D U P G -1
H26A H 1.244477 0.085208 -0.040138 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26B H 1.303371 0.110584 -0.071339 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26C H 1.237016 0.114412 0.007512 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26D H 1.278766 0.121595 -0.029172 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26E H 1.219872 0.096218 0.002029 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26F H 1.286227 0.092391 -0.076822 0.121 Uiso 0.413(10) 1 calc R U P G -1
C26A C 1.230(2) 0.0905(7) -0.074(3) 0.081(4) Uani 0.17(2) 1 d D U P G 2
H26G H 1.198607 0.072923 -0.080555 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26H H 1.285669 0.089558 -0.103882 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26I H 1.239817 0.093948 -0.012093 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26J H 1.284122 0.098029 -0.050465 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26K H 1.197060 0.081395 -0.027138 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26L H 1.242912 0.077005 -0.118927 0.121 Uiso 0.087(10) 1 calc R U P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.255(4) . ?
C1 O1 1.259(4) . ?
C1 N1 1.414(4) . ?
C1 V1 2.453(3) . ?
C2 C3 1.404(6) . ?
C2 C7 1.405(6) . ?
C2 N1 1.435(5) . ?
C3 C4 1.386(7) . ?
C3 C8 1.520(7) . ?
C4 C5 1.378(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C11 1.506(6) . ?
C8 C9 1.528(6) . ?
C8 C10 1.536(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(7) . ?
C11 C13 1.539(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.273(4) . ?
C14 N1 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C20 1.400(6) . ?
C15 C16 1.406(6) . ?
C15 N2 1.429(5) . ?
C16 C17 1.386(6) . ?
C16 C21 1.511(6) . ?
C17 C18 1.382(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(7) . ?
C19 H19 0.9500 . ?
C20 C24 1.527(7) . ?
C21 C22 1.524(6) . ?
C21 C23 1.532(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.5400(10) . ?
C24 C26A 1.5401(10) . ?
C24 C25 1.553(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 O3 1.446(5) . ?
C27 C28 1.509(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.484(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.496(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O3 1.444(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O5 1.247(4) . ?
C31 O4 1.291(4) . ?
C31 N3 1.383(4) . ?
C31 V2 2.503(3) . ?
C32 C37 1.392(5) . ?
C32 C33 1.407(4) . ?
C32 N3 1.447(5) . ?
C33 C34 1.379(6) . ?
C33 C38 1.517(5) . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.526(4) . ?
C38 C40 1.531(6) . ?
C38 C39 1.535(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.534(6) . ?
C41 C43 1.537(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N4 1.271(4) . ?
C44 N3 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(5) . ?
C45 C50 1.409(4) . ?
C45 N4 1.425(5) . ?
C46 C47 1.400(5) . ?
C46 C51 1.528(5) . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(6) . ?
C49 H49 0.9500 . ?
C50 C54 1.529(5) . ?
C51 C53 1.521(6) . ?
C51 C52 1.530(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.493(6) . ?
C54 C56 1.504(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O7 1.216(4) . ?
C57 O6 1.287(4) . ?
C57 N5 1.439(4) . ?
C58 C59 1.393(6) . ?
C58 C63 1.408(6) . ?
C58 N5 1.458(4) . ?
C59 C60 1.403(6) . ?
C59 C64 1.512(6) . ?
C60 C61 1.376(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.369(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.406(5) . ?
C62 H62 0.9500 . ?
C63 C67 1.497(6) . ?
C64 C65 1.508(8) . ?
C64 C66 1.522(6) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.536(7) . ?
C67 C68 1.542(5) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N6 1.294(4) . ?
C70 N5 1.381(4) . ?
C70 H70 0.9500 . ?
C71 C76 1.397(6) . ?
C71 C72 1.407(5) . ?
C71 N6 1.452(4) . ?
C72 C73 1.399(5) . ?
C72 C77 1.517(6) . ?
C73 C74 1.368(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.411(5) . ?
C75 H75 0.9500 . ?
C76 C80 1.533(5) . ?
C77 C78 1.518(6) . ?
C77 C79 1.532(5) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.523(6) . ?
C80 C82 1.527(6) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O8 1.255(4) . ?
C83 O9 1.265(4) . ?
C83 N7 1.406(5) . ?
C84 C89 1.402(5) . ?
C84 C85 1.409(5) . ?
C84 N7 1.436(5) . ?
C85 C86 1.387(6) . ?
C85 C90 1.524(5) . ?
C86 C87 1.380(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.359(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.399(6) . ?
C88 H88 0.9500 . ?
C89 C93 1.514(6) . ?
C90 C91 1.535(6) . ?
C90 C92 1.541(5) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.515(5) . ?
C93 C95 1.5402(10) . ?
C93 C95A 1.5402(10) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 N8 1.262(5) . ?
C96 N7 1.392(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.399(5) . ?
C97 C102 1.403(6) . ?
C97 N8 1.437(4) . ?
C98 C99 1.392(5) . ?
C98 C103 1.520(6) . ?
C99 C100 1.369(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.375(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.393(6) . ?
C101 H101 0.9500 . ?
C102 C106 1.512(6) . ?
C103 C104 1.521(6) . ?
C103 C105 1.538(5) . ?
C103 H103 1.0000 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 C108 1.539(7) . ?
C106 C777 1.5398(10) . ?
C106 C107 1.5399(10) . ?
C106 H106 1.0000 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C109 O10 1.460(4) . ?
C109 C110 1.494(5) . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C137 C138 1.490(19) . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C138 C139 1.46(2) . ?
C138 H13G 0.9900 . ?
C138 H13H 0.9900 . ?
C139 C140 1.498(18) . ?
C139 H13I 0.9900 . ?
C139 H13J 0.9900 . ?
C140 C141 1.496(18) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
N6 V2 2.102(3) . ?
O1 V1 2.168(2) . ?
O2 V1 2.126(2) . ?
O3 V1 2.177(2) . ?
O4 V1 2.203(2) . ?
O4 V2 2.214(2) . ?
O5 V2 2.153(2) . ?
O6 V2 2.064(2) . ?
O6 V1 2.146(2) . ?
O8 V2 2.093(2) . ?
O9 V1 2.087(2) . ?
O10 C112 1.449(4) . ?
O10 V2 2.152(2) . ?
C135 C112 1.476(9) . ?
C135 C110 1.494(12) . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
C136 C110 1.423(10) . ?
C136 C112 1.591(10) . ?
C136 H13M 0.9900 . ?
C136 H13N 0.9900 . ?
C110 H11P 0.9900 . ?
C110 H11R 0.9900 . ?
C110 H11S 0.9900 . ?
C110 H11T 0.9900 . ?
C112 H12P 0.9900 . ?
C112 H12R 0.9900 . ?
C112 H12S 0.9900 . ?
C112 H12T 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 H95D 0.9800 . ?
C95 H95E 0.9800 . ?
C95 H95F 0.9800 . ?
C95A H95G 0.9800 . ?
C95A H95H 0.9800 . ?
C95A H95I 0.9800 . ?
C95A H95J 0.9800 . ?
C95A H95K 0.9800 . ?
C95A H95L 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C777 H77A 0.9800 . ?
C777 H77B 0.9800 . ?
C777 H77C 0.9800 . ?
C777 H77D 0.9800 . ?
C777 H77E 0.9800 . ?
C777 H77F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C26A H26J 0.9800 . ?
C26A H26K 0.9800 . ?
C26A H26L 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
O2 C1 O1 122.0(3) . . ?
O2 C1 N1 118.2(3) . . ?
O1 C1 N1 119.8(3) . . ?
O2 C1 V1 60.05(16) . . ?
O1 C1 V1 61.96(15) . . ?
N1 C1 V1 178.2(3) . . ?
C3 C2 C7 120.8(4) . . ?
C3 C2 N1 119.1(4) . . ?
C7 C2 N1 120.0(3) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C8 118.7(4) . . ?
C2 C3 C8 122.7(4) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.3(4) . . ?
C6 C7 C11 119.1(4) . . ?
C2 C7 C11 122.7(4) . . ?
C3 C8 C9 112.2(4) . . ?
C3 C8 C10 108.4(4) . . ?
C9 C8 C10 110.8(4) . . ?
C3 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C10 C8 H8 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C12 110.4(4) . . ?
C7 C11 C13 112.1(4) . . ?
C12 C11 C13 108.6(4) . . ?
C7 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
C13 C11 H11 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 N1 123.6(4) . . ?
N2 C14 H14 118.2 . . ?
N1 C14 H14 118.2 . . ?
C20 C15 C16 120.7(4) . . ?
C20 C15 N2 120.9(4) . . ?
C16 C15 N2 118.3(4) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 C21 120.0(4) . . ?
C15 C16 C21 120.7(4) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.4(5) . . ?
C19 C20 C24 119.5(4) . . ?
C15 C20 C24 122.1(4) . . ?
C16 C21 C22 111.9(4) . . ?
C16 C21 C23 113.2(3) . . ?
C22 C21 C23 109.9(4) . . ?
C16 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
C23 C21 H21 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 111.1(6) . . ?
C20 C24 C26A 141.7(19) . . ?
C20 C24 C25 110.3(4) . . ?
C26 C24 C25 113.1(6) . . ?
C26A C24 C25 87.3(18) . . ?
C20 C24 H24 104.1 . . ?
C26A C24 H24 104.1 . . ?
C25 C24 H24 104.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C27 C28 106.9(4) . . ?
O3 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C29 C28 C27 105.5(4) . . ?
C29 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C28 C29 C30 105.4(4) . . ?
C28 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
O3 C30 C29 104.8(3) . . ?
O3 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
O5 C31 O4 121.4(3) . . ?
O5 C31 N3 120.1(3) . . ?
O4 C31 N3 118.5(3) . . ?
O5 C31 V2 59.33(17) . . ?
O4 C31 V2 62.05(16) . . ?
N3 C31 V2 179.4(3) . . ?
C37 C32 C33 122.7(3) . . ?
C37 C32 N3 119.3(3) . . ?
C33 C32 N3 117.9(3) . . ?
C34 C33 C32 117.5(3) . . ?
C34 C33 C38 120.6(3) . . ?
C32 C33 C38 121.9(3) . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 117.5(3) . . ?
C36 C37 C41 120.1(3) . . ?
C32 C37 C41 122.4(3) . . ?
C33 C38 C40 110.2(3) . . ?
C33 C38 C39 112.4(3) . . ?
C40 C38 C39 110.1(3) . . ?
C33 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C39 C38 H38 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.3(3) . . ?
C37 C41 C43 111.0(3) . . ?
C42 C41 C43 110.9(3) . . ?
C37 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 N3 119.6(3) . . ?
N4 C44 H44 120.2 . . ?
N3 C44 H44 120.2 . . ?
C46 C45 C50 121.3(3) . . ?
C46 C45 N4 122.0(3) . . ?
C50 C45 N4 116.6(3) . . ?
C47 C46 C45 117.8(3) . . ?
C47 C46 C51 119.7(3) . . ?
C45 C46 C51 122.5(3) . . ?
C48 C47 C46 120.8(4) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C45 118.7(3) . . ?
C49 C50 C54 122.3(3) . . ?
C45 C50 C54 118.9(3) . . ?
C53 C51 C46 111.3(3) . . ?
C53 C51 C52 111.2(3) . . ?
C46 C51 C52 111.8(3) . . ?
C53 C51 H51 107.4 . . ?
C46 C51 H51 107.4 . . ?
C52 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 112.6(5) . . ?
C55 C54 C50 114.1(4) . . ?
C56 C54 C50 111.5(4) . . ?
C55 C54 H54 106.0 . . ?
C56 C54 H54 106.0 . . ?
C50 C54 H54 106.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 O6 126.2(3) . . ?
O7 C57 N5 116.9(3) . . ?
O6 C57 N5 116.9(3) . . ?
C59 C58 C63 123.2(3) . . ?
C59 C58 N5 117.5(3) . . ?
C63 C58 N5 119.2(4) . . ?
C58 C59 C60 117.3(4) . . ?
C58 C59 C64 121.9(3) . . ?
C60 C59 C64 120.8(4) . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.9(4) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 121.5(4) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C58 116.3(4) . . ?
C62 C63 C67 119.5(4) . . ?
C58 C63 C67 124.3(3) . . ?
C65 C64 C59 111.1(4) . . ?
C65 C64 C66 111.9(5) . . ?
C59 C64 C66 112.2(4) . . ?
C65 C64 H64 107.1 . . ?
C59 C64 H64 107.1 . . ?
C66 C64 H64 107.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C69 111.5(4) . . ?
C63 C67 C68 110.8(3) . . ?
C69 C67 C68 110.0(3) . . ?
C63 C67 H67 108.1 . . ?
C69 C67 H67 108.1 . . ?
C68 C67 H67 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C70 N5 127.4(3) . . ?
N6 C70 H70 116.3 . . ?
N5 C70 H70 116.3 . . ?
C76 C71 C72 121.9(3) . . ?
C76 C71 N6 118.8(3) . . ?
C72 C71 N6 119.1(4) . . ?
C73 C72 C71 117.5(4) . . ?
C73 C72 C77 120.4(3) . . ?
C71 C72 C77 122.1(3) . . ?
C74 C73 C72 121.7(4) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C73 C74 C75 120.5(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 120.2(4) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 118.1(4) . . ?
C71 C76 C80 124.3(3) . . ?
C75 C76 C80 117.6(4) . . ?
C78 C77 C72 111.5(4) . . ?
C78 C77 C79 111.0(4) . . ?
C72 C77 C79 112.3(3) . . ?
C78 C77 H77 107.3 . . ?
C72 C77 H77 107.3 . . ?
C79 C77 H77 107.3 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C82 110.7(4) . . ?
C81 C80 C76 109.0(4) . . ?
C82 C80 C76 113.1(3) . . ?
C81 C80 H80 108.0 . . ?
C82 C80 H80 108.0 . . ?
C76 C80 H80 108.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O8 C83 O9 126.8(3) . . ?
O8 C83 N7 117.8(3) . . ?
O9 C83 N7 115.3(3) . . ?
C89 C84 C85 121.6(3) . . ?
C89 C84 N7 119.7(3) . . ?
C85 C84 N7 118.7(3) . . ?
C86 C85 C84 118.1(4) . . ?
C86 C85 C90 120.2(3) . . ?
C84 C85 C90 121.7(3) . . ?
C87 C86 C85 120.6(4) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C88 C87 C86 120.8(4) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C87 C88 C89 121.6(4) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 H88 119.2 . . ?
C88 C89 C84 117.2(4) . . ?
C88 C89 C93 120.3(4) . . ?
C84 C89 C93 122.5(3) . . ?
C85 C90 C91 111.9(3) . . ?
C85 C90 C92 112.3(3) . . ?
C91 C90 C92 109.3(3) . . ?
C85 C90 H90 107.7 . . ?
C91 C90 H90 107.7 . . ?
C92 C90 H90 107.7 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C89 112.4(3) . . ?
C94 C93 C95 114.0(8) . . ?
C89 C93 C95 114.3(7) . . ?
C94 C93 C95A 101.5(10) . . ?
C89 C93 C95A 106.6(13) . . ?
C94 C93 H93 111.9 . . ?
C89 C93 H93 111.9 . . ?
C95A C93 H93 111.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N8 C96 N7 122.5(3) . . ?
N8 C96 H96 118.7 . . ?
N7 C96 H96 118.7 . . ?
C98 C97 C102 122.0(3) . . ?
C98 C97 N8 118.1(3) . . ?
C102 C97 N8 119.8(3) . . ?
C99 C98 C97 118.0(4) . . ?
C99 C98 C103 121.0(4) . . ?
C97 C98 C103 121.0(3) . . ?
C100 C99 C98 120.6(4) . . ?
C100 C99 H99 119.7 . . ?
C98 C99 H99 119.7 . . ?
C99 C100 C101 120.9(4) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C100 C101 C102 121.1(5) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 117.3(4) . . ?
C101 C102 C106 120.9(4) . . ?
C97 C102 C106 121.7(4) . . ?
C98 C103 C104 111.7(4) . . ?
C98 C103 C105 113.0(3) . . ?
C104 C103 C105 110.1(3) . . ?
C98 C103 H103 107.2 . . ?
C104 C103 H103 107.2 . . ?
C105 C103 H103 107.2 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C103 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C102 C106 C108 113.5(5) . . ?
C102 C106 C777 107.0(10) . . ?
C108 C106 C777 100.7(12) . . ?
C102 C106 C107 110.3(11) . . ?
C108 C106 C107 117.8(12) . . ?
C102 C106 H106 111.7 . . ?
C108 C106 H106 111.7 . . ?
C777 C106 H106 111.7 . . ?
C106 C108 H10M 109.5 . . ?
C106 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C106 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
O10 C109 C110 106.0(3) . . ?
O10 C109 H10P 110.5 . . ?
C110 C109 H10P 110.5 . . ?
O10 C109 H10Q 110.5 . . ?
C110 C109 H10Q 110.5 . . ?
H10P C109 H10Q 108.7 . . ?
C138 C137 H13D 109.5 . . ?
C138 C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
C138 C137 H13F 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C139 C138 C137 119.8(12) . . ?
C139 C138 H13G 107.4 . . ?
C137 C138 H13G 107.4 . . ?
C139 C138 H13H 107.4 . . ?
C137 C138 H13H 107.4 . . ?
H13G C138 H13H 106.9 . . ?
C138 C139 C140 120.7(11) . . ?
C138 C139 H13I 107.1 . . ?
C140 C139 H13I 107.1 . . ?
C138 C139 H13J 107.1 . . ?
C140 C139 H13J 107.1 . . ?
H13I C139 H13J 106.8 . . ?
C141 C140 C139 117.5(11) . . ?
C141 C140 H14A 107.9 . . ?
C139 C140 H14A 107.9 . . ?
C141 C140 H14B 107.9 . . ?
C139 C140 H14B 107.9 . . ?
H14A C140 H14B 107.2 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C14 N1 C1 117.6(3) . . ?
C14 N1 C2 122.2(3) . . ?
C1 N1 C2 120.0(3) . . ?
C14 N2 C15 115.0(4) . . ?
C31 N3 C44 120.1(3) . . ?
C31 N3 C32 119.9(3) . . ?
C44 N3 C32 120.0(3) . . ?
C44 N4 C45 118.7(3) . . ?
C70 N5 C57 128.8(3) . . ?
C70 N5 C58 115.1(3) . . ?
C57 N5 C58 116.0(3) . . ?
C70 N6 C71 114.1(3) . . ?
C70 N6 V2 125.3(2) . . ?
C71 N6 V2 119.6(2) . . ?
C96 N7 C83 119.0(3) . . ?
C96 N7 C84 120.7(3) . . ?
C83 N7 C84 120.1(3) . . ?
C96 N8 C97 115.9(3) . . ?
C1 O1 V1 87.20(17) . . ?
C1 O2 V1 89.2(2) . . ?
C30 O3 C27 108.4(3) . . ?
C30 O3 V1 124.2(2) . . ?
C27 O3 V1 122.1(2) . . ?
C31 O4 V1 121.54(17) . . ?
C31 O4 V2 86.93(18) . . ?
V1 O4 V2 90.61(9) . . ?
C31 O5 V2 90.8(2) . . ?
C57 O6 V2 135.2(2) . . ?
C57 O6 V1 127.9(2) . . ?
V2 O6 V1 96.45(8) . . ?
C83 O8 V2 122.7(2) . . ?
C83 O9 V1 130.7(2) . . ?
C112 O10 C109 109.1(3) . . ?
C112 O10 V2 117.4(2) . . ?
C109 O10 V2 127.7(2) . . ?
O9 V1 O2 96.34(10) . . ?
O9 V1 O6 93.40(9) . . ?
O2 V1 O6 99.10(9) . . ?
O9 V1 O1 157.55(10) . . ?
O2 V1 O1 61.60(9) . . ?
O6 V1 O1 94.26(8) . . ?
O9 V1 O3 89.58(9) . . ?
O2 V1 O3 90.70(10) . . ?
O6 V1 O3 169.36(10) . . ?
O1 V1 O3 86.75(9) . . ?
O9 V1 O4 87.43(9) . . ?
O2 V1 O4 176.07(9) . . ?
O6 V1 O4 79.53(8) . . ?
O1 V1 O4 114.72(9) . . ?
O3 V1 O4 90.42(9) . . ?
O9 V1 C1 127.06(12) . . ?
O2 V1 C1 30.78(11) . . ?
O6 V1 C1 97.17(9) . . ?
O1 V1 C1 30.84(10) . . ?
O3 V1 C1 89.13(10) . . ?
O4 V1 C1 145.50(11) . . ?
O6 V2 O8 89.25(9) . . ?
O6 V2 N6 86.07(9) . . ?
O8 V2 N6 98.16(11) . . ?
O6 V2 O10 172.36(9) . . ?
O8 V2 O10 87.90(9) . . ?
N6 V2 O10 101.34(9) . . ?
O6 V2 O5 91.39(9) . . ?
O8 V2 O5 163.01(9) . . ?
N6 V2 O5 98.82(10) . . ?
O10 V2 O5 89.28(9) . . ?
O6 V2 O4 81.06(8) . . ?
O8 V2 O4 102.50(9) . . ?
N6 V2 O4 155.42(9) . . ?
O10 V2 O4 92.64(8) . . ?
O5 V2 O4 60.90(9) . . ?
O6 V2 C31 85.23(9) . . ?
O8 V2 C31 133.47(11) . . ?
N6 V2 C31 127.35(12) . . ?
O10 V2 C31 91.60(9) . . ?
O5 V2 C31 29.89(10) . . ?
O4 V2 C31 31.02(10) . . ?
C112 C135 C110 104.5(6) . . ?
C112 C135 H13K 110.9 . . ?
C110 C135 H13K 110.9 . . ?
C112 C135 H13L 110.9 . . ?
C110 C135 H13L 110.9 . . ?
H13K C135 H13L 108.9 . . ?
C110 C136 C112 102.1(6) . . ?
C110 C136 H13M 111.3 . . ?
C112 C136 H13M 111.3 . . ?
C110 C136 H13N 111.3 . . ?
C112 C136 H13N 111.3 . . ?
H13M C136 H13N 109.2 . . ?
C136 C110 C109 106.8(4) . . ?
C135 C110 C109 105.1(5) . . ?
C135 C110 H11P 110.7 . . ?
C109 C110 H11P 110.7 . . ?
C135 C110 H11R 110.7 . . ?
C109 C110 H11R 110.7 . . ?
H11P C110 H11R 108.8 . . ?
C136 C110 H11S 110.4 . . ?
C109 C110 H11S 110.4 . . ?
C136 C110 H11T 110.4 . . ?
C109 C110 H11T 110.4 . . ?
H11S C110 H11T 108.6 . . ?
O10 C112 C135 105.7(5) . . ?
O10 C112 C136 102.7(4) . . ?
O10 C112 H12P 110.6 . . ?
C135 C112 H12P 110.6 . . ?
O10 C112 H12R 110.6 . . ?
C135 C112 H12R 110.6 . . ?
H12P C112 H12R 108.7 . . ?
O10 C112 H12S 111.2 . . ?
C136 C112 H12S 111.2 . . ?
O10 C112 H12T 111.2 . . ?
C136 C112 H12T 111.2 . . ?
H12S C112 H12T 109.1 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H95D C95 H95E 109.5 . . ?
H95D C95 H95F 109.5 . . ?
H95E C95 H95F 109.5 . . ?
C93 C95A H95G 109.5 . . ?
C93 C95A H95H 109.5 . . ?
H95G C95A H95H 109.5 . . ?
C93 C95A H95I 109.5 . . ?
H95G C95A H95I 109.5 . . ?
H95H C95A H95I 109.5 . . ?
H95J C95A H95K 109.5 . . ?
H95J C95A H95L 109.5 . . ?
H95K C95A H95L 109.5 . . ?
C106 C107 H10J 109.5 . . ?
C106 C107 H10K 109.4 . . ?
H10J C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
H10R C107 H10S 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C106 C777 H77A 109.4 . . ?
C106 C777 H77B 109.4 . . ?
H77A C777 H77B 109.5 . . ?
C106 C777 H77C 109.5 . . ?
H77A C777 H77C 109.5 . . ?
H77B C777 H77C 109.5 . . ?
H77D C777 H77E 109.5 . . ?
H77D C777 H77F 109.5 . . ?
H77E C777 H77F 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C24 C26A H26G 109.5 . . ?
C24 C26A H26H 109.5 . . ?
H26G C26A H26H 109.5 . . ?
C24 C26A H26I 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
H26J C26A H26K 109.5 . . ?
H26J C26A H26L 109.5 . . ?
H26K C26A H26L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 0.2(6) . . . . ?
N1 C2 C3 C4 177.8(4) . . . . ?
C7 C2 C3 C8 178.2(4) . . . . ?
N1 C2 C3 C8 -4.3(6) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C8 C3 C4 C5 -178.3(5) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C5 C6 C7 C2 -0.1(8) . . . . ?
C5 C6 C7 C11 -179.0(5) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
N1 C2 C7 C6 -177.5(4) . . . . ?
C3 C2 C7 C11 178.8(4) . . . . ?
N1 C2 C7 C11 1.3(6) . . . . ?
C4 C3 C8 C9 -52.8(5) . . . . ?
C2 C3 C8 C9 129.2(4) . . . . ?
C4 C3 C8 C10 69.9(6) . . . . ?
C2 C3 C8 C10 -108.1(5) . . . . ?
C6 C7 C11 C12 65.5(5) . . . . ?
C2 C7 C11 C12 -113.3(5) . . . . ?
C6 C7 C11 C13 -55.6(6) . . . . ?
C2 C7 C11 C13 125.5(5) . . . . ?
C20 C15 C16 C17 -3.1(6) . . . . ?
N2 C15 C16 C17 179.0(3) . . . . ?
C20 C15 C16 C21 177.2(4) . . . . ?
N2 C15 C16 C21 -0.7(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C21 C16 C17 C18 -178.3(4) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C18 C19 C20 C24 177.4(4) . . . . ?
C16 C15 C20 C19 2.3(6) . . . . ?
N2 C15 C20 C19 -179.9(4) . . . . ?
C16 C15 C20 C24 -175.4(4) . . . . ?
N2 C15 C20 C24 2.4(6) . . . . ?
C17 C16 C21 C22 -77.0(5) . . . . ?
C15 C16 C21 C22 102.6(4) . . . . ?
C17 C16 C21 C23 47.8(6) . . . . ?
C15 C16 C21 C23 -132.5(4) . . . . ?
C19 C20 C24 C26 49.3(6) . . . . ?
C15 C20 C24 C26 -133.0(5) . . . . ?
C19 C20 C24 C26A 36(3) . . . . ?
C15 C20 C24 C26A -146(2) . . . . ?
C19 C20 C24 C25 -76.9(6) . . . . ?
C15 C20 C24 C25 100.8(5) . . . . ?
O3 C27 C28 C29 -3.8(6) . . . . ?
C27 C28 C29 C30 20.5(6) . . . . ?
C28 C29 C30 O3 -29.9(5) . . . . ?
C37 C32 C33 C34 2.4(5) . . . . ?
N3 C32 C33 C34 -178.4(3) . . . . ?
C37 C32 C33 C38 179.7(3) . . . . ?
N3 C32 C33 C38 -1.1(5) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C38 C33 C34 C35 -178.5(4) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C32 0.4(6) . . . . ?
C35 C36 C37 C41 -178.5(4) . . . . ?
C33 C32 C37 C36 -2.0(5) . . . . ?
N3 C32 C37 C36 178.8(3) . . . . ?
C33 C32 C37 C41 176.9(3) . . . . ?
N3 C32 C37 C41 -2.3(5) . . . . ?
C34 C33 C38 C40 77.9(4) . . . . ?
C32 C33 C38 C40 -99.3(4) . . . . ?
C34 C33 C38 C39 -45.4(5) . . . . ?
C32 C33 C38 C39 137.4(4) . . . . ?
C36 C37 C41 C42 67.2(5) . . . . ?
C32 C37 C41 C42 -111.7(4) . . . . ?
C36 C37 C41 C43 -56.1(5) . . . . ?
C32 C37 C41 C43 125.0(4) . . . . ?
C50 C45 C46 C47 0.9(6) . . . . ?
N4 C45 C46 C47 175.9(4) . . . . ?
C50 C45 C46 C51 -178.9(4) . . . . ?
N4 C45 C46 C51 -3.9(6) . . . . ?
C45 C46 C47 C48 -0.1(6) . . . . ?
C51 C46 C47 C48 179.7(4) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C48 C49 C50 C45 0.9(6) . . . . ?
C48 C49 C50 C54 -179.4(4) . . . . ?
C46 C45 C50 C49 -1.4(6) . . . . ?
N4 C45 C50 C49 -176.6(4) . . . . ?
C46 C45 C50 C54 179.0(4) . . . . ?
N4 C45 C50 C54 3.7(5) . . . . ?
C47 C46 C51 C53 75.9(5) . . . . ?
C45 C46 C51 C53 -104.3(4) . . . . ?
C47 C46 C51 C52 -49.2(5) . . . . ?
C45 C46 C51 C52 130.6(4) . . . . ?
C49 C50 C54 C55 -28.2(6) . . . . ?
C45 C50 C54 C55 151.5(5) . . . . ?
C49 C50 C54 C56 100.7(5) . . . . ?
C45 C50 C54 C56 -79.7(5) . . . . ?
C63 C58 C59 C60 1.4(6) . . . . ?
N5 C58 C59 C60 -179.5(3) . . . . ?
C63 C58 C59 C64 -177.0(4) . . . . ?
N5 C58 C59 C64 2.0(5) . . . . ?
C58 C59 C60 C61 -1.9(6) . . . . ?
C64 C59 C60 C61 176.5(4) . . . . ?
C59 C60 C61 C62 1.8(6) . . . . ?
C60 C61 C62 C63 -1.2(6) . . . . ?
C61 C62 C63 C58 0.7(5) . . . . ?
C61 C62 C63 C67 -179.2(3) . . . . ?
C59 C58 C63 C62 -0.8(5) . . . . ?
N5 C58 C63 C62 -179.9(3) . . . . ?
C59 C58 C63 C67 179.0(3) . . . . ?
N5 C58 C63 C67 0.0(5) . . . . ?
C58 C59 C64 C65 89.2(5) . . . . ?
C60 C59 C64 C65 -89.2(5) . . . . ?
C58 C59 C64 C66 -144.8(4) . . . . ?
C60 C59 C64 C66 36.8(6) . . . . ?
C62 C63 C67 C69 -58.0(4) . . . . ?
C58 C63 C67 C69 122.2(4) . . . . ?
C62 C63 C67 C68 65.0(5) . . . . ?
C58 C63 C67 C68 -114.9(4) . . . . ?
C76 C71 C72 C73 -2.9(5) . . . . ?
N6 C71 C72 C73 -179.5(3) . . . . ?
C76 C71 C72 C77 178.2(3) . . . . ?
N6 C71 C72 C77 1.5(5) . . . . ?
C71 C72 C73 C74 1.1(6) . . . . ?
C77 C72 C73 C74 -179.9(4) . . . . ?
C72 C73 C74 C75 1.2(6) . . . . ?
C73 C74 C75 C76 -1.8(6) . . . . ?
C72 C71 C76 C75 2.3(5) . . . . ?
N6 C71 C76 C75 178.9(3) . . . . ?
C72 C71 C76 C80 -178.4(3) . . . . ?
N6 C71 C76 C80 -1.7(5) . . . . ?
C74 C75 C76 C71 0.1(5) . . . . ?
C74 C75 C76 C80 -179.3(4) . . . . ?
C73 C72 C77 C78 -76.8(5) . . . . ?
C71 C72 C77 C78 102.1(4) . . . . ?
C73 C72 C77 C79 48.4(5) . . . . ?
C71 C72 C77 C79 -132.6(4) . . . . ?
C71 C76 C80 C81 -113.3(4) . . . . ?
C75 C76 C80 C81 66.0(5) . . . . ?
C71 C76 C80 C82 123.2(4) . . . . ?
C75 C76 C80 C82 -57.5(5) . . . . ?
C89 C84 C85 C86 -3.2(5) . . . . ?
N7 C84 C85 C86 175.8(3) . . . . ?
C89 C84 C85 C90 176.4(3) . . . . ?
N7 C84 C85 C90 -4.5(5) . . . . ?
C84 C85 C86 C87 1.0(6) . . . . ?
C90 C85 C86 C87 -178.7(4) . . . . ?
C85 C86 C87 C88 0.5(6) . . . . ?
C86 C87 C88 C89 0.3(7) . . . . ?
C87 C88 C89 C84 -2.4(6) . . . . ?
C87 C88 C89 C93 177.8(4) . . . . ?
C85 C84 C89 C88 3.9(5) . . . . ?
N7 C84 C89 C88 -175.2(3) . . . . ?
C85 C84 C89 C93 -176.3(3) . . . . ?
N7 C84 C89 C93 4.6(5) . . . . ?
C86 C85 C90 C91 -84.2(4) . . . . ?
C84 C85 C90 C91 96.2(4) . . . . ?
C86 C85 C90 C92 39.2(5) . . . . ?
C84 C85 C90 C92 -140.4(3) . . . . ?
C88 C89 C93 C94 71.6(5) . . . . ?
C84 C89 C93 C94 -108.2(4) . . . . ?
C88 C89 C93 C95 -60.3(11) . . . . ?
C84 C89 C93 C95 119.8(11) . . . . ?
C88 C89 C93 C95A -38.7(12) . . . . ?
C84 C89 C93 C95A 141.4(12) . . . . ?
C102 C97 C98 C99 4.1(7) . . . . ?
N8 C97 C98 C99 -179.4(4) . . . . ?
C102 C97 C98 C103 -176.5(4) . . . . ?
N8 C97 C98 C103 0.0(6) . . . . ?
C97 C98 C99 C100 -0.7(8) . . . . ?
C103 C98 C99 C100 179.9(5) . . . . ?
C98 C99 C100 C101 -2.5(10) . . . . ?
C99 C100 C101 C102 2.5(10) . . . . ?
C100 C101 C102 C97 0.8(9) . . . . ?
C100 C101 C102 C106 -175.5(6) . . . . ?
C98 C97 C102 C101 -4.2(7) . . . . ?
N8 C97 C102 C101 179.4(4) . . . . ?
C98 C97 C102 C106 172.1(4) . . . . ?
N8 C97 C102 C106 -4.4(7) . . . . ?
C99 C98 C103 C104 88.5(5) . . . . ?
C97 C98 C103 C104 -90.8(5) . . . . ?
C99 C98 C103 C105 -36.4(6) . . . . ?
C97 C98 C103 C105 144.3(4) . . . . ?
C101 C102 C106 C108 -28.4(7) . . . . ?
C97 C102 C106 C108 155.4(5) . . . . ?
C101 C102 C106 C777 81.7(13) . . . . ?
C97 C102 C106 C777 -94.4(12) . . . . ?
C101 C102 C106 C107 106.2(12) . . . . ?
C97 C102 C106 C107 -69.9(12) . . . . ?
C137 C138 C139 C140 -177.0(14) . . . . ?
C138 C139 C140 C141 173.8(13) . . . . ?
N2 C14 N1 C1 -178.4(3) . . . . ?
N2 C14 N1 C2 -3.7(6) . . . . ?
O2 C1 N1 C14 170.6(3) . . . . ?
O1 C1 N1 C14 -7.2(5) . . . . ?
O2 C1 N1 C2 -4.2(5) . . . . ?
O1 C1 N1 C2 178.0(3) . . . . ?
C3 C2 N1 C14 85.2(4) . . . . ?
C7 C2 N1 C14 -97.3(4) . . . . ?
C3 C2 N1 C1 -100.3(4) . . . . ?
C7 C2 N1 C1 77.2(4) . . . . ?
N1 C14 N2 C15 171.8(3) . . . . ?
C20 C15 N2 C14 93.0(4) . . . . ?
C16 C15 N2 C14 -89.1(4) . . . . ?
O5 C31 N3 C44 -173.0(3) . . . . ?
O4 C31 N3 C44 5.1(4) . . . . ?
O5 C31 N3 C32 7.6(4) . . . . ?
O4 C31 N3 C32 -174.3(3) . . . . ?
N4 C44 N3 C31 174.1(3) . . . . ?
N4 C44 N3 C32 -6.5(4) . . . . ?
C37 C32 N3 C31 -94.4(4) . . . . ?
C33 C32 N3 C31 86.3(4) . . . . ?
C37 C32 N3 C44 86.1(4) . . . . ?
C33 C32 N3 C44 -93.1(4) . . . . ?
N3 C44 N4 C45 -179.1(3) . . . . ?
C46 C45 N4 C44 66.1(5) . . . . ?
C50 C45 N4 C44 -118.7(3) . . . . ?
N6 C70 N5 C57 7.4(7) . . . . ?
N6 C70 N5 C58 -169.2(4) . . . . ?
O7 C57 N5 C70 174.7(4) . . . . ?
O6 C57 N5 C70 -4.5(6) . . . . ?
O7 C57 N5 C58 -8.7(6) . . . . ?
O6 C57 N5 C58 172.0(3) . . . . ?
C59 C58 N5 C70 78.9(5) . . . . ?
C63 C58 N5 C70 -102.0(4) . . . . ?
C59 C58 N5 C57 -98.2(4) . . . . ?
C63 C58 N5 C57 80.9(5) . . . . ?
N5 C70 N6 C71 -173.3(4) . . . . ?
N5 C70 N6 V2 -4.7(6) . . . . ?
C76 C71 N6 C70 75.1(4) . . . . ?
C72 C71 N6 C70 -108.1(4) . . . . ?
C76 C71 N6 V2 -94.2(3) . . . . ?
C72 C71 N6 V2 82.5(4) . . . . ?
N8 C96 N7 C83 174.7(3) . . . . ?
N8 C96 N7 C84 -1.7(5) . . . . ?
O8 C83 N7 C96 -1.9(4) . . . . ?
O9 C83 N7 C96 179.6(3) . . . . ?
O8 C83 N7 C84 174.5(3) . . . . ?
O9 C83 N7 C84 -4.0(4) . . . . ?
C89 C84 N7 C96 -93.5(4) . . . . ?
C85 C84 N7 C96 87.4(4) . . . . ?
C89 C84 N7 C83 90.2(4) . . . . ?
C85 C84 N7 C83 -88.9(4) . . . . ?
N7 C96 N8 C97 -178.4(3) . . . . ?
C98 C97 N8 C96 99.2(4) . . . . ?
C102 C97 N8 C96 -84.2(5) . . . . ?
O2 C1 O1 V1 2.1(3) . . . . ?
N1 C1 O1 V1 179.8(3) . . . . ?
O1 C1 O2 V1 -2.1(3) . . . . ?
N1 C1 O2 V1 -179.9(3) . . . . ?
C29 C30 O3 C27 28.0(5) . . . . ?
C29 C30 O3 V1 -177.4(3) . . . . ?
C28 C27 O3 C30 -15.2(5) . . . . ?
C28 C27 O3 V1 -170.4(3) . . . . ?
O5 C31 O4 V1 -90.6(3) . . . . ?
N3 C31 O4 V1 91.3(3) . . . . ?
V2 C31 O4 V1 -88.83(16) . . . . ?
O5 C31 O4 V2 -1.8(3) . . . . ?
N3 C31 O4 V2 -179.8(2) . . . . ?
O4 C31 O5 V2 1.8(3) . . . . ?
N3 C31 O5 V2 179.9(2) . . . . ?
O7 C57 O6 V2 -179.3(3) . . . . ?
N5 C57 O6 V2 -0.2(5) . . . . ?
O7 C57 O6 V1 10.1(6) . . . . ?
N5 C57 O6 V1 -170.7(2) . . . . ?
O9 C83 O8 V2 8.0(5) . . . . ?
N7 C83 O8 V2 -170.3(2) . . . . ?
O8 C83 O9 V1 20.0(5) . . . . ?
N7 C83 O9 V1 -161.6(2) . . . . ?
C110 C109 O10 C112 0.1(4) . . . . ?
C110 C109 O10 V2 152.0(3) . . . . ?
C112 C136 C110 C109 35.1(7) . . . . ?
C112 C135 C110 C109 -29.9(8) . . . . ?
O10 C109 C110 C136 -23.6(7) . . . . ?
O10 C109 C110 C135 18.6(6) . . . . ?
C109 O10 C112 C135 -18.9(6) . . . . ?
V2 O10 C112 C135 -174.2(5) . . . . ?
C109 O10 C112 C136 20.5(5) . . . . ?
V2 O10 C112 C136 -134.8(4) . . . . ?
C110 C135 C112 O10 30.1(8) . . . . ?
C110 C136 C112 O10 -34.4(6) . . . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2161492'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent Resd 2 C Ueq(max)/Ueq(min) Range 7.9 Ratio
RESPONSE: Unresolvable disorder due to limited resolution of crystals data.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 37 Note
RESPONSE: The unit cell is reasonable large and these low angle 
reflections are probably missing due to the beamstop.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C221 H304 Fe4 N16 O14'
_chemical_formula_weight         3632.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.00932(15)
_cell_length_b                   64.6462(8)
_cell_length_c                   25.1469(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.0129(11)
_cell_angle_gamma                90
_cell_volume                     22760.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31346
_cell_measurement_theta_min      2.3320
_cell_measurement_theta_max      28.0970

_exptl_crystal_description       block
_exptl_crystal_colour            'pale beige'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             7832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            96823
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -85
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             50059
_reflns_number_gt                38802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., OLEX2: 
(2009). J. Appl. Cryst., 42, 339-341
;
_refine_special_details          
;
The FREE command was used to removed the connectivity bonds Fe1 C1; Fe3 C108 from the list.

 The solvents molecules appear to be highly disordered and it was difficult to model their positions 
and distribution reliably. Therefore,  the MASK function in Olex was used to eliminate the contribution
of the electron density in the solvent region from the intensity data.

l _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 0.342 0.059 0.540 261.9 51.7 '1 C6H14'
 2 -0.896 0.133 0.936 610.6 78.8 '1.5 C6H14'
 3 -0.237 0.367 0.436 610.6 79.3 '1.5 C6H14'
 4 -0.158 0.441 0.040 261.9 51.5 '1 C6H14'
 5 0.158 0.559 -0.040 261.9 51.0 '1 C6H14'
 6 -0.929 0.633 0.564 610.6 79.4 '1.5 C6H14'
 7 0.380 0.867 0.064 610.6 80.0 '1.5 C6H14'
 8 -0.342 0.941 0.460 261.9 50.8 '1 C6H14'
 
A solvent mask was calculated and 535 electrons were found in a volume of 3492 A per unit cell. 
This is consistent with the presence of 1[C6H14], 1.5[C6H14] per Unit Cell which account for 500 electrons.

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+42.1718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         50059
_refine_ls_number_parameters     2387
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32472(19) 0.16821(4) 0.64835(11) 0.0133(5) Uani 1 1 d . . . . .
C2 C 0.30210(19) 0.13249(4) 0.61634(12) 0.0170(6) Uani 1 1 d . . . . .
C3 C 0.2830(2) 0.11834(5) 0.65622(12) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.2197(2) 0.10225(5) 0.64329(14) 0.0279(7) Uani 1 1 d . . . . .
H4 H 0.204996 0.092344 0.669676 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1781(2) 0.10049(5) 0.59301(14) 0.0304(8) Uani 1 1 d . . . . .
H5 H 0.133823 0.089673 0.585304 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2009(2) 0.11448(5) 0.55369(13) 0.0245(7) Uani 1 1 d . . . . .
H6 H 0.173173 0.112941 0.518887 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2638(2) 0.13080(5) 0.56444(12) 0.0182(6) Uani 1 1 d . . . . .
C8 C 0.3283(2) 0.11981(5) 0.71154(12) 0.0249(7) Uani 1 1 d . . . . .
H8 H 0.372739 0.131914 0.712027 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3876(3) 0.10051(5) 0.72538(15) 0.0347(8) Uani 1 1 d . . . . .
H9A H 0.345657 0.088378 0.725698 0.052 Uiso 1 1 calc R U . . .
H9B H 0.418839 0.102249 0.760569 0.052 Uiso 1 1 calc R U . . .
H9C H 0.436143 0.098563 0.698720 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2531(3) 0.12389(6) 0.75268(14) 0.0364(9) Uani 1 1 d . . . . .
H10A H 0.217151 0.136412 0.742905 0.055 Uiso 1 1 calc R U . . .
H10B H 0.284467 0.125771 0.787778 0.055 Uiso 1 1 calc R U . . .
H10C H 0.209218 0.112092 0.753778 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2873(2) 0.14616(5) 0.52125(11) 0.0195(6) Uani 1 1 d . . . . .
H11 H 0.348831 0.153055 0.532095 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3005(2) 0.13611(6) 0.46704(13) 0.0300(8) Uani 1 1 d . . . . .
H12A H 0.348339 0.125102 0.470508 0.045 Uiso 1 1 calc R U . . .
H12B H 0.321904 0.146556 0.441854 0.045 Uiso 1 1 calc R U . . .
H12C H 0.239560 0.130237 0.453965 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2102(2) 0.16295(5) 0.51692(13) 0.0277(7) Uani 1 1 d . . . . .
H13A H 0.148822 0.156625 0.506297 0.042 Uiso 1 1 calc R U . . .
H13B H 0.227700 0.173178 0.490215 0.042 Uiso 1 1 calc R U . . .
H13C H 0.204610 0.169770 0.551472 0.042 Uiso 1 1 calc R U . . .
C14 C 0.46169(19) 0.14810(4) 0.62420(11) 0.0153(6) Uani 1 1 d . . . . .
H14 H 0.501604 0.159739 0.631159 0.018 Uiso 1 1 calc R U . . .
C15 C 0.6003(2) 0.13070(5) 0.60527(12) 0.0200(6) Uani 1 1 d . . . . .
C16 C 0.6621(2) 0.13017(5) 0.65056(13) 0.0227(7) Uani 1 1 d . . . . .
C17 C 0.7603(2) 0.12984(5) 0.64265(13) 0.0281(7) Uani 1 1 d . . . . .
H17 H 0.803668 0.129952 0.672570 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7954(2) 0.12934(6) 0.59203(14) 0.0322(8) Uani 1 1 d . . . . .
H18 H 0.862444 0.129506 0.587439 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7335(2) 0.12860(5) 0.54793(14) 0.0294(8) Uani 1 1 d . . . . .
H19 H 0.758466 0.127779 0.513358 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6346(2) 0.12906(5) 0.55371(13) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.6257(2) 0.12939(5) 0.70693(13) 0.0250(7) Uani 1 1 d . . . . .
H21 H 0.554374 0.129005 0.703995 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6586(3) 0.10954(7) 0.73461(18) 0.0558(13) Uani 1 1 d . . . . .
H22A H 0.640389 0.097623 0.712413 0.084 Uiso 1 1 calc R U . . .
H22B H 0.628420 0.108419 0.769058 0.084 Uiso 1 1 calc R U . . .
H22C H 0.728192 0.109816 0.740165 0.084 Uiso 1 1 calc R U . . .
C23 C 0.6537(3) 0.14831(7) 0.73932(16) 0.0519(11) Uani 1 1 d . . . . .
H23A H 0.723427 0.149471 0.741699 0.078 Uiso 1 1 calc R U . . .
H23B H 0.629003 0.147019 0.775157 0.078 Uiso 1 1 calc R U . . .
H23C H 0.626639 0.160689 0.722071 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5657(2) 0.12829(5) 0.50574(13) 0.0259(7) Uani 1 1 d . . . . .
H24 H 0.501966 0.124221 0.519093 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5933(3) 0.11193(7) 0.46513(16) 0.0513(12) Uani 1 1 d . . . . .
H25A H 0.653472 0.115883 0.449232 0.077 Uiso 1 1 calc R U . . .
H25B H 0.542920 0.110900 0.437201 0.077 Uiso 1 1 calc R U . . .
H25C H 0.601061 0.098523 0.482944 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5534(3) 0.14936(5) 0.47985(15) 0.0340(8) Uani 1 1 d . . . . .
H26A H 0.528048 0.159125 0.505590 0.051 Uiso 1 1 calc R U . . .
H26B H 0.508891 0.148252 0.449047 0.051 Uiso 1 1 calc R U . . .
H26C H 0.615414 0.154302 0.468181 0.051 Uiso 1 1 calc R U . . .
C27 C 0.14831(18) 0.22909(5) 0.59898(11) 0.0156(6) Uani 1 1 d . . . . .
C28 C 0.05161(19) 0.25015(4) 0.53552(11) 0.0156(6) Uani 1 1 d . . . . .
C29 C -0.0456(2) 0.25167(5) 0.54756(12) 0.0193(6) Uani 1 1 d . . . . .
C30 C -0.0913(2) 0.27039(5) 0.53651(13) 0.0278(7) Uani 1 1 d . . . . .
H30 H -0.156474 0.271953 0.544858 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0445(2) 0.28664(5) 0.51388(13) 0.0299(8) Uani 1 1 d . . . . .
H31 H -0.077300 0.299250 0.506735 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0501(2) 0.28464(5) 0.50152(14) 0.0300(8) Uani 1 1 d . . . . .
H32 H 0.081557 0.295865 0.485162 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1005(2) 0.26649(5) 0.51255(13) 0.0226(7) Uani 1 1 d . . . . .
C34 C -0.0985(2) 0.23392(5) 0.57278(13) 0.0267(7) Uani 1 1 d . . . . .
H34 H -0.061002 0.220962 0.567552 0.032 Uiso 1 1 calc R U . . .
C35 C -0.1053(3) 0.23762(7) 0.63254(15) 0.0441(10) Uani 1 1 d . . . . .
H35A H -0.040848 0.238570 0.648833 0.066 Uiso 1 1 calc R U . . .
H35B H -0.139550 0.226101 0.648547 0.066 Uiso 1 1 calc R U . . .
H35C H -0.139747 0.250550 0.638557 0.066 Uiso 1 1 calc R U . . .
C36 C -0.1985(2) 0.23079(6) 0.54731(16) 0.0372(9) Uani 1 1 d . . . . .
H36A H -0.240124 0.242166 0.557693 0.056 Uiso 1 1 calc R U . . .
H36B H -0.224864 0.217639 0.559468 0.056 Uiso 1 1 calc R U . . .
H36C H -0.194354 0.230553 0.508496 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2067(2) 0.26531(6) 0.50137(17) 0.0400(10) Uani 1 1 d . . . . .
H37 H 0.229576 0.250926 0.508963 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2631(3) 0.28049(9) 0.53850(17) 0.0640(15) Uani 1 1 d . . . . .
H38A H 0.244846 0.294742 0.529541 0.096 Uiso 1 1 calc R U . . .
H38B H 0.331702 0.278680 0.533819 0.096 Uiso 1 1 calc R U . . .
H38C H 0.248240 0.277642 0.575586 0.096 Uiso 1 1 calc R U . . .
C39 C 0.2257(3) 0.27047(7) 0.44354(16) 0.0494(11) Uani 1 1 d . . . . .
H39A H 0.185833 0.261681 0.420038 0.074 Uiso 1 1 calc R U . . .
H39B H 0.293170 0.268026 0.436721 0.074 Uiso 1 1 calc R U . . .
H39C H 0.210179 0.285037 0.436673 0.074 Uiso 1 1 calc R U . . .
C40 C 0.10084(19) 0.21472(4) 0.51328(11) 0.0159(6) Uani 1 1 d . . . . .
H40 H 0.137272 0.202681 0.521613 0.019 Uiso 1 1 calc R U . . .
C41 C 0.0540(2) 0.19839(4) 0.43432(11) 0.0162(6) Uani 1 1 d . . . . .
C42 C -0.0227(2) 0.18419(5) 0.43370(12) 0.0192(6) Uani 1 1 d . . . . .
C43 C -0.0278(2) 0.16947(5) 0.39381(13) 0.0256(7) Uani 1 1 d . . . . .
H43 H -0.079688 0.159988 0.392554 0.031 Uiso 1 1 calc R U . . .
C44 C 0.0414(2) 0.16819(5) 0.35533(13) 0.0290(7) Uani 1 1 d . . . . .
H44 H 0.035844 0.158181 0.327744 0.035 Uiso 1 1 calc R U . . .
C45 C 0.1175(2) 0.18157(5) 0.35780(12) 0.0253(7) Uani 1 1 d . . . . .
H45 H 0.165396 0.180426 0.332158 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1263(2) 0.19678(5) 0.39686(11) 0.0192(6) Uani 1 1 d . . . . .
C47 C -0.0969(2) 0.18555(5) 0.47646(12) 0.0217(6) Uani 1 1 d . . . . .
H47 H -0.110716 0.200550 0.482168 0.026 Uiso 1 1 calc R U . . .
C48 C -0.0606(2) 0.17666(5) 0.52992(12) 0.0260(7) Uani 1 1 d . . . . .
H48A H -0.047483 0.161868 0.525903 0.039 Uiso 1 1 calc R U . . .
H48B H -0.109336 0.178606 0.556513 0.039 Uiso 1 1 calc R U . . .
H48C H -0.001902 0.183834 0.541538 0.039 Uiso 1 1 calc R U . . .
C49 C -0.1916(2) 0.17503(5) 0.46106(15) 0.0316(8) Uani 1 1 d . . . . .
H49A H -0.212737 0.179498 0.425317 0.047 Uiso 1 1 calc R U . . .
H49B H -0.239769 0.178857 0.486600 0.047 Uiso 1 1 calc R U . . .
H49C H -0.182882 0.159988 0.461371 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2103(2) 0.21166(5) 0.39688(12) 0.0206(6) Uani 1 1 d . . . . .
H50 H 0.212237 0.219273 0.431520 0.025 Uiso 1 1 calc R U . . .
C51 C 0.3061(2) 0.20077(6) 0.39142(13) 0.0293(8) Uani 1 1 d . . . . .
H51A H 0.314313 0.190344 0.419496 0.044 Uiso 1 1 calc R U . . .
H51B H 0.357885 0.210944 0.394717 0.044 Uiso 1 1 calc R U . . .
H51C H 0.307753 0.194042 0.356548 0.044 Uiso 1 1 calc R U . . .
C52 C 0.1965(2) 0.22759(5) 0.35201(14) 0.0318(8) Uani 1 1 d . . . . .
H52A H 0.191554 0.220424 0.317684 0.048 Uiso 1 1 calc R U . . .
H52B H 0.251217 0.237042 0.352341 0.048 Uiso 1 1 calc R U . . .
H52C H 0.137880 0.235485 0.357352 0.048 Uiso 1 1 calc R U . . .
C53 C 0.39979(19) 0.24507(4) 0.65546(11) 0.0139(6) Uani 1 1 d . . . . .
C54 C 0.54282(19) 0.22561(4) 0.62862(12) 0.0159(6) Uani 1 1 d . . . . .
C55 C 0.5408(2) 0.21477(5) 0.58079(12) 0.0194(6) Uani 1 1 d . . . . .
C56 C 0.5947(2) 0.19667(5) 0.57819(14) 0.0254(7) Uani 1 1 d . . . . .
H56 H 0.594196 0.188922 0.546083 0.030 Uiso 1 1 calc R U . . .
C57 C 0.6488(2) 0.18989(5) 0.62174(15) 0.0293(8) Uani 1 1 d . . . . .
H57 H 0.685026 0.177518 0.619375 0.035 Uiso 1 1 calc R U . . .
C58 C 0.6506(2) 0.20095(5) 0.66859(13) 0.0225(7) Uani 1 1 d . . . . .
H58 H 0.688027 0.196115 0.698285 0.027 Uiso 1 1 calc R U . . .
C59 C 0.59812(19) 0.21916(5) 0.67288(12) 0.0188(6) Uani 1 1 d . . . . .
C60 C 0.4807(2) 0.22188(5) 0.53307(12) 0.0233(7) Uani 1 1 d . . . . .
H60 H 0.474438 0.237258 0.535447 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5255(2) 0.21685(6) 0.47972(13) 0.0333(8) Uani 1 1 d . . . . .
H61A H 0.592101 0.221541 0.480578 0.050 Uiso 1 1 calc R U . . .
H61B H 0.489770 0.223923 0.450890 0.050 Uiso 1 1 calc R U . . .
H61C H 0.523364 0.201881 0.473667 0.050 Uiso 1 1 calc R U . . .
C62 C 0.3793(2) 0.21260(6) 0.53421(13) 0.0307(8) Uani 1 1 d . . . . .
H62A H 0.383073 0.197502 0.531494 0.046 Uiso 1 1 calc R U . . .
H62B H 0.340408 0.218031 0.504193 0.046 Uiso 1 1 calc R U . . .
H62C H 0.349921 0.216376 0.567655 0.046 Uiso 1 1 calc R U . . .
C63 C 0.6035(2) 0.23117(5) 0.72480(12) 0.0225(7) Uani 1 1 d . . . . .
H63 H 0.564455 0.244025 0.719944 0.027 Uiso 1 1 calc R U . . .
C64 C 0.5619(3) 0.21864(7) 0.76999(15) 0.0447(10) Uani 1 1 d . . . . .
H64A H 0.496524 0.214415 0.759918 0.067 Uiso 1 1 calc R U . . .
H64B H 0.561144 0.227140 0.802237 0.067 Uiso 1 1 calc R U . . .
H64C H 0.601219 0.206323 0.776785 0.067 Uiso 1 1 calc R U . . .
C65 C 0.7067(2) 0.23762(6) 0.73842(15) 0.0374(9) Uani 1 1 d . . . . .
H65A H 0.746138 0.225244 0.744101 0.056 Uiso 1 1 calc R U . . .
H65B H 0.708471 0.246021 0.770882 0.056 Uiso 1 1 calc R U . . .
H65C H 0.731492 0.245722 0.709002 0.056 Uiso 1 1 calc R U . . .
C66 C 0.52719(19) 0.26318(4) 0.61398(11) 0.0157(6) Uani 1 1 d . . . . .
H66 H 0.489843 0.275443 0.614586 0.019 Uiso 1 1 calc R U . . .
C67 C 0.64654(19) 0.28331(4) 0.57817(12) 0.0179(6) Uani 1 1 d . . . . .
C68 C 0.6541(2) 0.28583(5) 0.52285(13) 0.0210(6) Uani 1 1 d . . . . .
C69 C 0.6952(2) 0.30396(5) 0.50439(14) 0.0291(7) Uani 1 1 d . . . . .
H69 H 0.698907 0.306162 0.467168 0.035 Uiso 1 1 calc R U . . .
C70 C 0.7306(3) 0.31879(5) 0.53935(15) 0.0344(8) Uani 1 1 d . . . . .
H70 H 0.759800 0.330926 0.526172 0.041 Uiso 1 1 calc R U . . .
C71 C 0.7234(2) 0.31597(5) 0.59317(15) 0.0314(8) Uani 1 1 d . . . . .
H71 H 0.747341 0.326357 0.616814 0.038 Uiso 1 1 calc R U . . .
C72 C 0.6818(2) 0.29820(5) 0.61412(13) 0.0227(7) Uani 1 1 d . . . . .
C73 C 0.6151(2) 0.26963(6) 0.48493(13) 0.0266(7) Uani 1 1 d . . . . .
H73 H 0.614403 0.256230 0.504765 0.032 Uiso 1 1 calc R U . . .
C74 C 0.5123(2) 0.27464(7) 0.46823(16) 0.0459(11) Uani 1 1 d . . . . .
H74A H 0.474615 0.276497 0.499969 0.069 Uiso 1 1 calc R U . . .
H74B H 0.485502 0.263242 0.446777 0.069 Uiso 1 1 calc R U . . .
H74C H 0.510613 0.287392 0.447158 0.069 Uiso 1 1 calc R U . . .
C75 C 0.6751(2) 0.26637(6) 0.43604(13) 0.0344(8) Uani 1 1 d . . . . .
H75A H 0.673088 0.278889 0.414067 0.052 Uiso 1 1 calc R U . . .
H75B H 0.649424 0.254679 0.415253 0.052 Uiso 1 1 calc R U . . .
H75C H 0.741356 0.263433 0.447444 0.052 Uiso 1 1 calc R U . . .
C76 C 0.6759(2) 0.29559(5) 0.67356(13) 0.0267(7) Uani 1 1 d . . . . .
H76 H 0.666708 0.280541 0.681042 0.032 Uiso 1 1 calc R U . . .
C77 C 0.7674(3) 0.30264(6) 0.70362(15) 0.0368(9) Uani 1 1 d . . . . .
H77A H 0.822664 0.295737 0.688681 0.055 Uiso 1 1 calc R U . . .
H77B H 0.763597 0.299040 0.741343 0.055 Uiso 1 1 calc R U . . .
H77C H 0.774376 0.317658 0.700042 0.055 Uiso 1 1 calc R U . . .
C78 C 0.5900(2) 0.30729(6) 0.69469(15) 0.0387(9) Uani 1 1 d . . . . .
H78A H 0.595515 0.322014 0.686090 0.058 Uiso 1 1 calc R U . . .
H78B H 0.588434 0.305578 0.733377 0.058 Uiso 1 1 calc R U . . .
H78C H 0.530966 0.301751 0.678128 0.058 Uiso 1 1 calc R U . . .
C79 C 0.1831(2) 0.18752(4) 0.77591(11) 0.0170(6) Uani 1 1 d . . . . .
C80 C 0.2479(2) 0.17906(5) 0.81417(12) 0.0215(6) Uani 1 1 d . . . . .
C81 C 0.2173(2) 0.16271(5) 0.84534(13) 0.0307(8) Uani 1 1 d . . . . .
H81 H 0.259354 0.157104 0.872077 0.037 Uiso 1 1 calc R U . . .
C82 C 0.1274(2) 0.15456(5) 0.83803(15) 0.0334(8) Uani 1 1 d . . . . .
H82 H 0.107118 0.143675 0.860363 0.040 Uiso 1 1 calc R U . . .
C83 C 0.0664(2) 0.16206(6) 0.79861(16) 0.0380(9) Uani 1 1 d . . . . .
H83 H 0.005265 0.155896 0.793208 0.046 Uiso 1 1 calc R U . . .
C84 C 0.0925(2) 0.17852(5) 0.76636(14) 0.0346(8) Uani 1 1 d D U . . .
C85 C 0.3506(2) 0.18685(5) 0.82071(14) 0.0274(7) Uani 1 1 d . . . . .
H85 H 0.356784 0.199529 0.798301 0.033 Uiso 1 1 calc R U . . .
C86 C 0.3771(3) 0.19266(7) 0.87825(17) 0.0497(11) Uani 1 1 d . . . . .
H86A H 0.331967 0.203013 0.890753 0.075 Uiso 1 1 calc R U . . .
H86B H 0.441908 0.198394 0.880164 0.075 Uiso 1 1 calc R U . . .
H86C H 0.374478 0.180311 0.900743 0.075 Uiso 1 1 calc R U . . .
C87 C 0.4192(2) 0.17052(6) 0.80033(15) 0.0357(8) Uani 1 1 d . . . . .
H87A H 0.413347 0.157822 0.821272 0.054 Uiso 1 1 calc R U . . .
H87B H 0.484839 0.175690 0.803811 0.054 Uiso 1 1 calc R U . . .
H87C H 0.403276 0.167558 0.762834 0.054 Uiso 1 1 calc R U . . .
C91 C 0.19745(18) 0.22284(5) 0.77655(11) 0.0163(6) Uani 1 1 d . . . . .
H91 H 0.180431 0.220748 0.812395 0.020 Uiso 1 1 calc R U . . .
C92 C 0.19351(19) 0.25814(5) 0.80026(11) 0.0164(6) Uani 1 1 d . . . . .
C93 C 0.1002(2) 0.26538(5) 0.80892(11) 0.0188(6) Uani 1 1 d . . . . .
C94 C 0.0898(2) 0.28193(5) 0.84302(12) 0.0244(7) Uani 1 1 d . . . . .
H94 H 0.027470 0.286881 0.849513 0.029 Uiso 1 1 calc R U . . .
C95 C 0.1672(2) 0.29148(5) 0.86789(13) 0.0286(8) Uani 1 1 d . . . . .
H95 H 0.158009 0.303090 0.890289 0.034 Uiso 1 1 calc R U . . .
C96 C 0.2584(2) 0.28408(6) 0.86009(13) 0.0298(8) Uani 1 1 d . . . . .
H96 H 0.311568 0.290433 0.878030 0.036 Uiso 1 1 calc R U . . .
C97 C 0.2731(2) 0.26736(5) 0.82609(12) 0.0196(6) Uani 1 1 d . . . . .
C98 C 0.0122(2) 0.25508(5) 0.78333(13) 0.0234(7) Uani 1 1 d . . . . .
H98 H 0.032619 0.246942 0.751880 0.028 Uiso 1 1 calc R U . . .
C99 C -0.0329(2) 0.24019(6) 0.82239(15) 0.0365(9) Uani 1 1 d . . . . .
H99A H 0.013054 0.229311 0.832307 0.055 Uiso 1 1 calc R U . . .
H99B H -0.090109 0.233938 0.805599 0.055 Uiso 1 1 calc R U . . .
H99C H -0.050554 0.247784 0.854311 0.055 Uiso 1 1 calc R U . . .
C100 C -0.0628(2) 0.27066(5) 0.76431(14) 0.0287(7) Uani 1 1 d . . . . .
H10D H -0.091907 0.277060 0.795120 0.043 Uiso 1 1 calc R U . . .
H10E H -0.112167 0.263589 0.742537 0.043 Uiso 1 1 calc R U . . .
H10F H -0.032614 0.281360 0.743007 0.043 Uiso 1 1 calc R U . . .
C101 C 0.3751(2) 0.25953(5) 0.81905(13) 0.0251(7) Uani 1 1 d . . . . .
H101 H 0.371705 0.247335 0.794611 0.030 Uiso 1 1 calc R U . . .
C102 C 0.4199(2) 0.25236(6) 0.87200(14) 0.0324(8) Uani 1 1 d . . . . .
H10G H 0.427406 0.264213 0.896069 0.049 Uiso 1 1 calc R U . . .
H10H H 0.482579 0.246218 0.866062 0.049 Uiso 1 1 calc R U . . .
H10I H 0.378436 0.242020 0.887931 0.049 Uiso 1 1 calc R U . . .
C103 C 0.4360(2) 0.27612(6) 0.79312(14) 0.0318(8) Uani 1 1 d . . . . .
H10J H 0.405702 0.280269 0.759056 0.048 Uiso 1 1 calc R U . . .
H10K H 0.499758 0.270546 0.787029 0.048 Uiso 1 1 calc R U . . .
H10L H 0.441576 0.288174 0.816662 0.048 Uiso 1 1 calc R U . . .
C104 C 0.0769(3) 0.28705(6) 0.65054(15) 0.0365(9) Uani 1 1 d . . . . .
H10M H 0.019874 0.278695 0.658308 0.044 Uiso 1 1 calc R U . . .
H10N H 0.094086 0.284475 0.613261 0.044 Uiso 1 1 calc R U . . .
C105 C 0.0574(3) 0.30943(6) 0.65888(19) 0.0484(11) Uani 1 1 d . . . . .
H10O H -0.011385 0.311686 0.664563 0.058 Uiso 1 1 calc R U . . .
H10P H 0.075780 0.317543 0.627453 0.058 Uiso 1 1 calc R U . . .
C106 C 0.1164(3) 0.31597(5) 0.70759(16) 0.0390(9) Uani 1 1 d . . . . .
H10Q H 0.140033 0.330317 0.704032 0.047 Uiso 1 1 calc R U . . .
H10R H 0.079204 0.314885 0.740243 0.047 Uiso 1 1 calc R U . . .
C107 C 0.1973(2) 0.30061(5) 0.70809(16) 0.0328(8) Uani 1 1 d . . . . .
H10S H 0.249359 0.305521 0.685645 0.039 Uiso 1 1 calc R U . . .
H10T H 0.223341 0.298455 0.744783 0.039 Uiso 1 1 calc R U . . .
C108 C 0.2218(2) 0.40869(5) 0.68211(11) 0.0184(6) Uani 1 1 d . . . . .
C109 C 0.2418(2) 0.37114(5) 0.69399(15) 0.0292(8) Uani 1 1 d . . . . .
C110 C 0.2704(2) 0.36492(5) 0.74496(17) 0.0347(9) Uani 1 1 d . . . . .
C111 C 0.3348(3) 0.34839(6) 0.7493(2) 0.0528(12) Uani 1 1 d . . . . .
H111 H 0.356077 0.343706 0.783514 0.063 Uiso 1 1 calc R U . . .
C112 C 0.3676(3) 0.33890(7) 0.7047(3) 0.0695(18) Uani 1 1 d . . . . .
H112 H 0.413424 0.328104 0.708326 0.083 Uiso 1 1 calc R U . . .
C113 C 0.3353(4) 0.34475(6) 0.6550(3) 0.0694(18) Uani 1 1 d . . . . .
H113 H 0.357195 0.337604 0.624749 0.083 Uiso 1 1 calc R U . . .
C114 C 0.2700(3) 0.36125(6) 0.64788(18) 0.0495(12) Uani 1 1 d . . . . .
C115 C 0.2351(3) 0.37484(6) 0.79502(16) 0.0392(9) Uani 1 1 d . . . . .
H115 H 0.175945 0.382758 0.784805 0.047 Uiso 1 1 calc R U . . .
C116 C 0.3087(3) 0.39052(7) 0.8175(2) 0.0600(13) Uani 1 1 d . . . . .
H11A H 0.368653 0.383354 0.826795 0.090 Uiso 1 1 calc R U . . .
H11B H 0.284014 0.397047 0.849433 0.090 Uiso 1 1 calc R U . . .
H11C H 0.320298 0.401142 0.790720 0.090 Uiso 1 1 calc R U . . .
C117 C 0.2084(3) 0.35935(7) 0.83716(18) 0.0549(12) Uani 1 1 d . . . . .
H11D H 0.161958 0.349484 0.821899 0.082 Uiso 1 1 calc R U . . .
H11E H 0.180272 0.366646 0.866974 0.082 Uiso 1 1 calc R U . . .
H11F H 0.265722 0.351913 0.849880 0.082 Uiso 1 1 calc R U . . .
C118 C 0.2350(4) 0.36753(7) 0.59301(18) 0.0667(16) Uani 1 1 d . . . . .
H118 H 0.187366 0.378850 0.597785 0.080 Uiso 1 1 calc R U . . .
C119 C 0.1827(5) 0.35025(8) 0.5630(2) 0.093(2) Uani 1 1 d . . . . .
H11G H 0.225774 0.338447 0.559106 0.139 Uiso 1 1 calc R U . . .
H11H H 0.161576 0.355230 0.527666 0.139 Uiso 1 1 calc R U . . .
H11I H 0.127034 0.345955 0.582772 0.139 Uiso 1 1 calc R U . . .
C120 C 0.3148(5) 0.37668(10) 0.5609(3) 0.116(3) Uani 1 1 d . . . . .
H12D H 0.340492 0.389002 0.579047 0.174 Uiso 1 1 calc R U . . .
H12E H 0.289606 0.380514 0.525410 0.174 Uiso 1 1 calc R U . . .
H12F H 0.365755 0.366423 0.557567 0.174 Uiso 1 1 calc R U . . .
C121 C 0.0815(2) 0.38720(5) 0.68589(12) 0.0199(6) Uani 1 1 d . . . . .
H121 H 0.043034 0.399296 0.684619 0.024 Uiso 1 1 calc R U . . .
C122 C -0.0604(2) 0.36921(4) 0.68345(13) 0.0217(7) Uani 1 1 d . . . . .
C123 C -0.1066(2) 0.36228(4) 0.72906(13) 0.0219(7) Uani 1 1 d . . . . .
C124 C -0.2061(2) 0.36187(5) 0.72746(14) 0.0286(7) Uani 1 1 d . . . . .
H124 H -0.238477 0.357684 0.758232 0.034 Uiso 1 1 calc R U . . .
C125 C -0.2586(2) 0.36739(5) 0.68244(15) 0.0330(8) Uani 1 1 d . . . . .
H125 H -0.326373 0.367032 0.682311 0.040 Uiso 1 1 calc R U . . .
C126 C -0.2124(3) 0.37342(5) 0.63749(15) 0.0328(8) Uani 1 1 d . . . . .
H126 H -0.249120 0.377045 0.606396 0.039 Uiso 1 1 calc R U . . .
C127 C -0.1126(2) 0.37434(5) 0.63664(13) 0.0294(8) Uani 1 1 d . . . . .
C128 C -0.0482(2) 0.35645(5) 0.77861(13) 0.0244(7) Uani 1 1 d . . . . .
H128 H 0.016971 0.352493 0.767155 0.029 Uiso 1 1 calc R U . . .
C129 C -0.0366(3) 0.37509(6) 0.81575(15) 0.0358(8) Uani 1 1 d . . . . .
H12G H -0.003996 0.386266 0.797321 0.054 Uiso 1 1 calc R U . . .
H12H H 0.001312 0.371078 0.847591 0.054 Uiso 1 1 calc R U . . .
H12I H -0.099666 0.379861 0.826135 0.054 Uiso 1 1 calc R U . . .
C130 C -0.0882(3) 0.33811(6) 0.80853(15) 0.0374(9) Uani 1 1 d . . . . .
H13D H -0.149316 0.341973 0.823515 0.056 Uiso 1 1 calc R U . . .
H13E H -0.043058 0.334075 0.837336 0.056 Uiso 1 1 calc R U . . .
H13F H -0.097978 0.326457 0.783997 0.056 Uiso 1 1 calc R U . . .
C131 C -0.0645(3) 0.38000(6) 0.58521(14) 0.0391(9) Uani 1 1 d . . . . .
H131 H 0.006118 0.379442 0.592256 0.047 Uiso 1 1 calc R U . . .
C132 C -0.0898(4) 0.40185(7) 0.56730(18) 0.0605(13) Uani 1 1 d . . . . .
H13G H -0.159235 0.403090 0.562342 0.091 Uiso 1 1 calc R U . . .
H13H H -0.059407 0.404800 0.533611 0.091 Uiso 1 1 calc R U . . .
H13I H -0.066951 0.411741 0.594406 0.091 Uiso 1 1 calc R U . . .
C133 C -0.0896(4) 0.36435(8) 0.54115(17) 0.0753(18) Uani 1 1 d . . . . .
H13J H -0.072826 0.350388 0.553465 0.113 Uiso 1 1 calc R U . . .
H13K H -0.053848 0.367646 0.509452 0.113 Uiso 1 1 calc R U . . .
H13L H -0.158277 0.364991 0.532368 0.113 Uiso 1 1 calc R U . . .
C134 C 0.15261(19) 0.48329(4) 0.72473(11) 0.0151(6) Uani 1 1 d . . . . .
C135 C 0.00715(19) 0.46262(4) 0.73968(11) 0.0161(6) Uani 1 1 d . . . . .
C136 C 0.0025(2) 0.44802(5) 0.78077(12) 0.0191(6) Uani 1 1 d . . . . .
C137 C -0.0558(2) 0.43085(5) 0.77154(13) 0.0247(7) Uani 1 1 d . . . . .
H137 H -0.060026 0.420625 0.798497 0.030 Uiso 1 1 calc R U . . .
C138 C -0.1076(2) 0.42828(5) 0.72442(14) 0.0275(7) Uani 1 1 d . . . . .
H138 H -0.146768 0.416422 0.719126 0.033 Uiso 1 1 calc R U . . .
C139 C -0.1022(2) 0.44303(5) 0.68486(13) 0.0255(7) Uani 1 1 d . . . . .
H139 H -0.138033 0.441193 0.652425 0.031 Uiso 1 1 calc R U . . .
C140 C -0.0450(2) 0.46061(5) 0.69175(12) 0.0186(6) Uani 1 1 d . . . . .
C141 C 0.0622(2) 0.45010(5) 0.83178(12) 0.0243(7) Uani 1 1 d . . . . .
H141 H 0.069722 0.465210 0.839324 0.029 Uiso 1 1 calc R U . . .
C142 C 0.1618(2) 0.44127(6) 0.82382(15) 0.0370(9) Uani 1 1 d . . . . .
H14A H 0.157223 0.426332 0.817646 0.055 Uiso 1 1 calc R U . . .
H14B H 0.202325 0.443901 0.855672 0.055 Uiso 1 1 calc R U . . .
H14C H 0.189887 0.447924 0.793018 0.055 Uiso 1 1 calc R U . . .
C143 C 0.0174(3) 0.44022(6) 0.88039(14) 0.0388(9) Uani 1 1 d . . . . .
H14D H -0.048095 0.445283 0.883420 0.058 Uiso 1 1 calc R U . . .
H14E H 0.055105 0.443909 0.912573 0.058 Uiso 1 1 calc R U . . .
H14F H 0.016632 0.425143 0.876268 0.058 Uiso 1 1 calc R U . . .
C144 C -0.0404(2) 0.47632(5) 0.64742(12) 0.0215(6) Uani 1 1 d . . . . .
H144 H 0.006298 0.487241 0.659146 0.026 Uiso 1 1 calc R U . . .
C145 C -0.0023(2) 0.46619(6) 0.59734(13) 0.0330(8) Uani 1 1 d . . . . .
H14G H 0.059606 0.459721 0.605883 0.050 Uiso 1 1 calc R U . . .
H14H H 0.005351 0.476730 0.569812 0.050 Uiso 1 1 calc R U . . .
H14I H -0.047548 0.455630 0.584286 0.050 Uiso 1 1 calc R U . . .
C146 C -0.1373(2) 0.48696(5) 0.63645(13) 0.0279(7) Uani 1 1 d . . . . .
H14J H -0.183661 0.476780 0.622636 0.042 Uiso 1 1 calc R U . . .
H14K H -0.129906 0.497983 0.610153 0.042 Uiso 1 1 calc R U . . .
H14L H -0.159950 0.492900 0.669560 0.042 Uiso 1 1 calc R U . . .
C147 C 0.02750(19) 0.49787(4) 0.77558(11) 0.0153(6) Uani 1 1 d . . . . .
H147 H 0.066494 0.509625 0.782869 0.018 Uiso 1 1 calc R U . . .
C148 C -0.09436(19) 0.51582(5) 0.81538(12) 0.0180(6) Uani 1 1 d . . . . .
C149 C -0.1136(2) 0.53385(5) 0.78648(12) 0.0219(6) Uani 1 1 d . . . . .
C150 C -0.1602(2) 0.54997(5) 0.81190(14) 0.0312(8) Uani 1 1 d . . . . .
H150 H -0.175383 0.562267 0.792715 0.037 Uiso 1 1 calc R U . . .
C151 C -0.1845(3) 0.54833(6) 0.86445(14) 0.0347(8) Uani 1 1 d . . . . .
H151 H -0.216485 0.559437 0.880995 0.042 Uiso 1 1 calc R U . . .
C152 C -0.1626(2) 0.53067(5) 0.89306(13) 0.0281(7) Uani 1 1 d . . . . .
H152 H -0.178146 0.529862 0.929473 0.034 Uiso 1 1 calc R U . . .
C153 C -0.1182(2) 0.51404(5) 0.86926(12) 0.0200(6) Uani 1 1 d . . . . .
C154 C -0.0823(2) 0.53678(5) 0.72940(13) 0.0243(7) Uani 1 1 d . . . . .
H154 H -0.066399 0.522845 0.714865 0.029 Uiso 1 1 calc R U . . .
C155 C -0.1601(3) 0.54632(6) 0.69287(14) 0.0373(9) Uani 1 1 d . . . . .
H15A H -0.219504 0.538493 0.695982 0.056 Uiso 1 1 calc R U . . .
H15B H -0.139916 0.545848 0.655958 0.056 Uiso 1 1 calc R U . . .
H15C H -0.170560 0.560728 0.703271 0.056 Uiso 1 1 calc R U . . .
C156 C 0.0083(2) 0.55011(6) 0.72856(15) 0.0343(8) Uani 1 1 d . . . . .
H15D H -0.004664 0.563709 0.743923 0.051 Uiso 1 1 calc R U . . .
H15E H 0.027777 0.551807 0.691762 0.051 Uiso 1 1 calc R U . . .
H15F H 0.059701 0.543320 0.749466 0.051 Uiso 1 1 calc R U . . .
C157 C -0.0890(2) 0.49484(5) 0.90042(12) 0.0236(7) Uani 1 1 d . . . . .
H157 H -0.088195 0.483040 0.874733 0.028 Uiso 1 1 calc R U . . .
C158 C -0.1568(2) 0.48894(6) 0.94465(13) 0.0326(8) Uani 1 1 d . . . . .
H15G H -0.152308 0.499298 0.973081 0.049 Uiso 1 1 calc R U . . .
H15H H -0.138769 0.475352 0.959077 0.049 Uiso 1 1 calc R U . . .
H15I H -0.222499 0.488399 0.930020 0.049 Uiso 1 1 calc R U . . .
C159 C 0.0131(2) 0.49755(6) 0.92357(13) 0.0284(7) Uani 1 1 d . . . . .
H15J H 0.056183 0.500653 0.894767 0.043 Uiso 1 1 calc R U . . .
H15K H 0.033650 0.484758 0.941473 0.043 Uiso 1 1 calc R U . . .
H15L H 0.014544 0.508958 0.949239 0.043 Uiso 1 1 calc R U . . .
C160 C 0.40402(18) 0.46267(4) 0.76739(11) 0.0147(6) Uani 1 1 d . . . . .
C161 C 0.49415(19) 0.47754(4) 0.84340(11) 0.0146(6) Uani 1 1 d . . . . .
C162 C 0.4469(2) 0.48826(5) 0.88341(12) 0.0196(6) Uani 1 1 d . . . . .
C163 C 0.4927(2) 0.50542(5) 0.90599(13) 0.0278(7) Uani 1 1 d . . . . .
H163 H 0.462726 0.512953 0.933232 0.033 Uiso 1 1 calc R U . . .
C164 C 0.5813(2) 0.51164(5) 0.88919(14) 0.0302(8) Uani 1 1 d . . . . .
H164 H 0.611059 0.523524 0.904589 0.036 Uiso 1 1 calc R U . . .
C165 C 0.6267(2) 0.50073(5) 0.85028(13) 0.0239(7) Uani 1 1 d . . . . .
H165 H 0.687385 0.505200 0.839137 0.029 Uiso 1 1 calc R U . . .
C166 C 0.5846(2) 0.48325(5) 0.82714(11) 0.0178(6) Uani 1 1 d . . . . .
C167 C 0.3485(2) 0.48157(5) 0.90026(12) 0.0233(7) Uani 1 1 d . . . . .
H167 H 0.343096 0.466315 0.894369 0.028 Uiso 1 1 calc R U . . .
C168 C 0.3316(3) 0.48573(6) 0.95912(14) 0.0395(9) Uani 1 1 d . . . . .
H16A H 0.383791 0.479655 0.980913 0.059 Uiso 1 1 calc R U . . .
H16B H 0.270874 0.479518 0.968826 0.059 Uiso 1 1 calc R U . . .
H16C H 0.329499 0.500691 0.965302 0.059 Uiso 1 1 calc R U . . .
C169 C 0.2710(2) 0.49205(6) 0.86527(15) 0.0342(8) Uani 1 1 d . . . . .
H16D H 0.273796 0.507056 0.870710 0.051 Uiso 1 1 calc R U . . .
H16E H 0.208076 0.486914 0.874905 0.051 Uiso 1 1 calc R U . . .
H16F H 0.281443 0.488900 0.827809 0.051 Uiso 1 1 calc R U . . .
C170 C 0.6383(2) 0.47120(5) 0.78599(12) 0.0243(7) Uani 1 1 d . . . . .
H170 H 0.596527 0.459485 0.773613 0.029 Uiso 1 1 calc R U . . .
C171 C 0.7307(2) 0.46190(6) 0.81024(16) 0.0404(10) Uani 1 1 d . . . . .
H17A H 0.775448 0.473047 0.819822 0.061 Uiso 1 1 calc R U . . .
H17B H 0.759490 0.452736 0.784228 0.061 Uiso 1 1 calc R U . . .
H17C H 0.716073 0.453971 0.842162 0.061 Uiso 1 1 calc R U . . .
C172 C 0.6583(3) 0.48458(7) 0.73761(15) 0.0475(11) Uani 1 1 d . . . . .
H17D H 0.597804 0.489736 0.721924 0.071 Uiso 1 1 calc R U . . .
H17E H 0.691140 0.476299 0.711239 0.071 Uiso 1 1 calc R U . . .
H17F H 0.698660 0.496308 0.748625 0.071 Uiso 1 1 calc R U . . .
C174 C 0.45249(19) 0.44064(4) 0.84143(11) 0.0151(6) Uani 1 1 d . . . . .
H174 H 0.424440 0.429084 0.823548 0.018 Uiso 1 1 calc R U . . .
C175 C 0.49951(19) 0.41782(4) 0.90749(11) 0.0163(6) Uani 1 1 d . . . . .
C176 C 0.5542(2) 0.40217(5) 0.88376(12) 0.0192(6) Uani 1 1 d . . . . .
C177 C 0.5563(2) 0.38267(5) 0.90704(12) 0.0217(6) Uani 1 1 d . . . . .
H177 H 0.592074 0.371941 0.891326 0.026 Uiso 1 1 calc R U . . .
C178 C 0.5072(2) 0.37857(5) 0.95262(12) 0.0226(7) Uani 1 1 d . . . . .
H178 H 0.507864 0.365036 0.967343 0.027 Uiso 1 1 calc R U . . .
C179 C 0.4570(2) 0.39420(5) 0.97674(12) 0.0229(7) Uani 1 1 d . . . . .
H179 H 0.424906 0.391347 1.008572 0.027 Uiso 1 1 calc R U . . .
C180 C 0.4527(2) 0.41395(5) 0.95539(12) 0.0190(6) Uani 1 1 d . . . . .
C181 C 0.6142(2) 0.40591(6) 0.83529(14) 0.0333(8) Uani 1 1 d . . . . .
H181 H 0.602628 0.420452 0.823111 0.040 Uiso 1 1 calc R U . . .
C182 C 0.7199(3) 0.40380(10) 0.8503(2) 0.085(2) Uani 1 1 d . . . . .
H18A H 0.736196 0.413068 0.880095 0.128 Uiso 1 1 calc R U . . .
H18B H 0.757843 0.407500 0.819693 0.128 Uiso 1 1 calc R U . . .
H18C H 0.733780 0.389484 0.860758 0.128 Uiso 1 1 calc R U . . .
C183 C 0.5847(4) 0.39143(7) 0.78923(17) 0.0744(17) Uani 1 1 d . . . . .
H18D H 0.596854 0.377056 0.799856 0.112 Uiso 1 1 calc R U . . .
H18E H 0.621947 0.394745 0.758075 0.112 Uiso 1 1 calc R U . . .
H18F H 0.516565 0.393237 0.780355 0.112 Uiso 1 1 calc R U . . .
C184 C 0.3970(2) 0.43095(5) 0.98181(12) 0.0252(7) Uani 1 1 d . . . . .
H184 H 0.417812 0.444518 0.967033 0.030 Uiso 1 1 calc R U . . .
C185 C 0.2906(3) 0.42840(6) 0.96873(18) 0.0448(10) Uani 1 1 d . . . . .
H18G H 0.279616 0.428216 0.930023 0.067 Uiso 1 1 calc R U . . .
H18H H 0.255453 0.439969 0.983920 0.067 Uiso 1 1 calc R U . . .
H18I H 0.268168 0.415368 0.983821 0.067 Uiso 1 1 calc R U . . .
C186 C 0.4142(3) 0.43149(6) 1.04216(14) 0.0415(9) Uani 1 1 d . . . . .
H18J H 0.393645 0.418358 1.057525 0.062 Uiso 1 1 calc R U . . .
H18K H 0.377691 0.442871 1.057204 0.062 Uiso 1 1 calc R U . . .
H18L H 0.482429 0.433568 1.050449 0.062 Uiso 1 1 calc R U . . .
C187 C 0.3782(2) 0.43990(5) 0.57400(11) 0.0181(6) Uani 1 1 d . . . . .
C188 C 0.3208(2) 0.43465(5) 0.52907(12) 0.0233(7) Uani 1 1 d . . . . .
C189 C 0.3579(2) 0.42094(6) 0.49242(14) 0.0329(8) Uani 1 1 d . . . . .
H189 H 0.320986 0.417511 0.461254 0.039 Uiso 1 1 calc R U . . .
C190 C 0.4468(3) 0.41225(5) 0.50035(14) 0.0323(8) Uani 1 1 d . . . . .
H190 H 0.471221 0.403192 0.474375 0.039 Uiso 1 1 calc R U . . .
C191 C 0.5004(2) 0.41663(5) 0.54578(14) 0.0287(8) Uani 1 1 d . . . . .
H191 H 0.560015 0.409876 0.551934 0.034 Uiso 1 1 calc R U . . .
C192 C 0.4686(2) 0.43089(5) 0.58312(12) 0.0222(7) Uani 1 1 d . . . . .
C193 C 0.2191(2) 0.44281(6) 0.52035(12) 0.0265(7) Uani 1 1 d . . . . .
H193 H 0.210788 0.454883 0.544604 0.032 Uiso 1 1 calc R U . . .
C194 C 0.1473(2) 0.42610(6) 0.53522(14) 0.0358(9) Uani 1 1 d . . . . .
H19A H 0.156433 0.413809 0.513151 0.054 Uiso 1 1 calc R U . . .
H19B H 0.082187 0.431357 0.529195 0.054 Uiso 1 1 calc R U . . .
H19C H 0.157252 0.422433 0.572819 0.054 Uiso 1 1 calc R U . . .
C195 C 0.1985(3) 0.45009(6) 0.46322(14) 0.0389(9) Uani 1 1 d . . . . .
H19D H 0.245819 0.460510 0.453740 0.058 Uiso 1 1 calc R U . . .
H19E H 0.134422 0.456153 0.460394 0.058 Uiso 1 1 calc R U . . .
H19F H 0.202134 0.438287 0.438933 0.058 Uiso 1 1 calc R U . . .
C196 C 0.5327(2) 0.43640(6) 0.63119(13) 0.0326(8) Uani 1 1 d . . . . .
H196 H 0.499827 0.447496 0.651362 0.039 Uiso 1 1 calc R U . . .
C197 C 0.5492(3) 0.41820(8) 0.66881(17) 0.0568(13) Uani 1 1 d . . . . .
H19G H 0.487481 0.412698 0.679408 0.085 Uiso 1 1 calc R U . . .
H19H H 0.585969 0.422817 0.700479 0.085 Uiso 1 1 calc R U . . .
H19I H 0.584670 0.407355 0.650759 0.085 Uiso 1 1 calc R U . . .
C198 C 0.6291(3) 0.44500(7) 0.61487(16) 0.0455(10) Uani 1 1 d . . . . .
H19J H 0.666055 0.433989 0.598468 0.068 Uiso 1 1 calc R U . . .
H19K H 0.664336 0.450255 0.646399 0.068 Uiso 1 1 calc R U . . .
H19L H 0.618607 0.456280 0.589274 0.068 Uiso 1 1 calc R U . . .
C199 C 0.35824(19) 0.47433(4) 0.59332(11) 0.0150(6) Uani 1 1 d . . . . .
H199 H 0.378637 0.475609 0.557841 0.018 Uiso 1 1 calc R U . . .
C200 C 0.3558(2) 0.51061(4) 0.59008(11) 0.0162(6) Uani 1 1 d . . . . .
C201 C 0.4467(2) 0.51958(5) 0.58516(11) 0.0182(6) Uani 1 1 d . . . . .
C202 C 0.4524(2) 0.53855(5) 0.55810(12) 0.0234(7) Uani 1 1 d . . . . .
H202 H 0.513093 0.544806 0.554164 0.028 Uiso 1 1 calc R U . . .
C203 C 0.3721(2) 0.54829(5) 0.53715(13) 0.0265(7) Uani 1 1 d . . . . .
H203 H 0.377690 0.561168 0.519314 0.032 Uiso 1 1 calc R U . . .
C204 C 0.2829(2) 0.53922(5) 0.54220(13) 0.0253(7) Uani 1 1 d . . . . .
H204 H 0.227739 0.545972 0.527629 0.030 Uiso 1 1 calc R U . . .
C205 C 0.2733(2) 0.52034(5) 0.56837(11) 0.0193(6) Uani 1 1 d . . . . .
C206 C 0.5373(2) 0.50942(5) 0.60721(12) 0.0215(6) Uani 1 1 d . . . . .
H206 H 0.518842 0.497407 0.629711 0.026 Uiso 1 1 calc R U . . .
C207 C 0.5972(2) 0.50131(6) 0.56199(14) 0.0311(8) Uani 1 1 d . . . . .
H20A H 0.560927 0.490740 0.541963 0.047 Uiso 1 1 calc R U . . .
H20B H 0.656423 0.495248 0.576829 0.047 Uiso 1 1 calc R U . . .
H20C H 0.612511 0.512752 0.538191 0.047 Uiso 1 1 calc R U . . .
C208 C 0.5976(2) 0.52433(6) 0.64193(14) 0.0331(8) Uani 1 1 d . . . . .
H20D H 0.617751 0.536040 0.620284 0.050 Uiso 1 1 calc R U . . .
H20E H 0.654039 0.517065 0.656521 0.050 Uiso 1 1 calc R U . . .
H20F H 0.559454 0.529397 0.671151 0.050 Uiso 1 1 calc R U . . .
C209 C 0.1752(2) 0.51010(5) 0.56934(12) 0.0220(7) Uani 1 1 d . . . . .
H209 H 0.180651 0.497522 0.592389 0.026 Uiso 1 1 calc R U . . .
C210 C 0.0997(3) 0.52431(7) 0.59218(19) 0.0491(11) Uani 1 1 d . . . . .
H21A H 0.120744 0.528790 0.627936 0.074 Uiso 1 1 calc R U . . .
H21B H 0.039151 0.516822 0.594096 0.074 Uiso 1 1 calc R U . . .
H21C H 0.090956 0.536442 0.569147 0.074 Uiso 1 1 calc R U . . .
C211 C 0.1472(3) 0.50313(7) 0.51279(14) 0.0409(10) Uani 1 1 d . . . . .
H21D H 0.141166 0.515249 0.489518 0.061 Uiso 1 1 calc R U . . .
H21E H 0.085990 0.495789 0.513008 0.061 Uiso 1 1 calc R U . . .
H21F H 0.196477 0.493871 0.499625 0.061 Uiso 1 1 calc R U . . .
C213 C 0.4204(2) 0.52864(5) 0.77069(13) 0.0279(7) Uani 1 1 d . . . . .
H21G H 0.488156 0.532702 0.767658 0.034 Uiso 1 1 calc R U . . .
H21H H 0.417043 0.516387 0.794165 0.034 Uiso 1 1 calc R U . . .
C214 C 0.3627(3) 0.54619(6) 0.79176(14) 0.0394(9) Uani 1 1 d . . . . .
H21I H 0.399444 0.554135 0.819192 0.047 Uiso 1 1 calc R U . . .
H21J H 0.302636 0.541182 0.806909 0.047 Uiso 1 1 calc R U . . .
C215 C 0.3430(3) 0.55910(5) 0.74178(15) 0.0359(8) Uani 1 1 d . . . . .
H21K H 0.284682 0.567574 0.745090 0.043 Uiso 1 1 calc R U . . .
H21L H 0.397546 0.568324 0.734721 0.043 Uiso 1 1 calc R U . . .
C216 C 0.3299(3) 0.54321(5) 0.69873(14) 0.0320(8) Uani 1 1 d . . . . .
H21M H 0.261101 0.540689 0.691004 0.038 Uiso 1 1 calc R U . . .
H21N H 0.359439 0.547974 0.665702 0.038 Uiso 1 1 calc R U . . .
C217 C -0.1051(4) 0.08710(10) 0.8474(2) 0.0833(18) Uani 1 1 d . . . . .
H21O H -0.095341 0.100344 0.865789 0.125 Uiso 1 1 calc R U . . .
H21P H -0.063630 0.076577 0.864151 0.125 Uiso 1 1 calc R U . . .
H21Q H -0.171998 0.082863 0.849841 0.125 Uiso 1 1 calc R U . . .
C218 C -0.0813(3) 0.08942(7) 0.79015(16) 0.0451(10) Uani 1 1 d . . . . .
C219 C -0.0292(3) 0.10605(7) 0.77174(18) 0.0481(10) Uani 1 1 d . . . . .
H219 H -0.008704 0.116440 0.796305 0.058 Uiso 1 1 calc R U . . .
C220 C -0.0064(3) 0.10803(7) 0.72006(18) 0.0491(11) Uani 1 1 d . . . . .
H220 H 0.030846 0.119457 0.709161 0.059 Uiso 1 1 calc R U . . .
C221 C -0.0366(3) 0.09373(7) 0.68405(17) 0.0464(10) Uani 1 1 d . . . . .
H221 H -0.021393 0.095361 0.647763 0.056 Uiso 1 1 calc R U . . .
C222 C -0.0885(3) 0.07700(7) 0.69902(17) 0.0460(10) Uani 1 1 d . . . . .
H222 H -0.109115 0.066990 0.673425 0.055 Uiso 1 1 calc R U . . .
C223 C -0.1112(3) 0.07473(7) 0.75226(19) 0.0467(11) Uani 1 1 d . . . . .
H223 H -0.147209 0.063088 0.762913 0.056 Uiso 1 1 calc R U . . .
N1 N 0.36410(16) 0.14993(3) 0.62924(9) 0.0134(5) Uani 1 1 d . . . . .
N2 N 0.49876(16) 0.13108(4) 0.61039(10) 0.0183(5) Uani 1 1 d . . . . .
N3 N 0.10201(15) 0.23118(4) 0.54902(9) 0.0142(5) Uani 1 1 d . . . . .
N4 N 0.05226(16) 0.21546(4) 0.46993(9) 0.0155(5) Uani 1 1 d . . . . .
N5 N 0.48817(16) 0.24463(4) 0.63215(9) 0.0148(5) Uani 1 1 d . . . . .
N6 N 0.61067(16) 0.26402(4) 0.59684(10) 0.0181(5) Uani 1 1 d . . . . .
N7 N 0.20826(16) 0.20606(4) 0.74731(9) 0.0153(5) Uani 1 1 d . . . . .
N8 N 0.20787(15) 0.24221(4) 0.76108(9) 0.0143(5) Uani 1 1 d . . . . .
N9 N 0.18009(17) 0.38912(4) 0.68789(10) 0.0209(6) Uani 1 1 d . . . . .
N10 N 0.04172(18) 0.36950(4) 0.68572(11) 0.0234(6) Uani 1 1 d . . . . .
N11 N 0.06551(16) 0.48092(4) 0.74859(9) 0.0151(5) Uani 1 1 d . . . . .
N12 N -0.05781(16) 0.49773(4) 0.79034(9) 0.0163(5) Uani 1 1 d . . . . .
N13 N 0.44687(15) 0.46020(4) 0.81785(9) 0.0131(5) Uani 1 1 d . . . . .
N14 N 0.49441(17) 0.43816(4) 0.88620(9) 0.0169(5) Uani 1 1 d . . . . .
N15 N 0.34575(16) 0.45530(4) 0.61126(9) 0.0152(5) Uani 1 1 d . . . . .
N16 N 0.34524(16) 0.49170(4) 0.61968(9) 0.0132(5) Uani 1 1 d . . . . .
O1 O 0.38067(13) 0.18358(3) 0.65800(8) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.23754(13) 0.16937(3) 0.65547(8) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.18305(13) 0.21171(3) 0.61144(8) 0.0156(4) Uani 1 1 d . . . . .
O4 O 0.14954(14) 0.24518(3) 0.62694(8) 0.0221(5) Uani 1 1 d . . . . .
O5 O 0.36485(13) 0.22848(3) 0.67280(8) 0.0197(4) Uani 1 1 d . . . . .
O6 O 0.35724(13) 0.26241(3) 0.65912(8) 0.0181(4) Uani 1 1 d . . . . .
O7 O 0.15625(15) 0.28167(3) 0.68691(9) 0.0222(5) Uani 1 1 d . . . . .
O8 O 0.31066(14) 0.41024(3) 0.68048(9) 0.0235(5) Uani 1 1 d . . . . .
O9 O 0.16740(14) 0.42446(3) 0.67860(8) 0.0195(4) Uani 1 1 d . . . . .
O10 O 0.18615(13) 0.46895(3) 0.69759(8) 0.0188(4) Uani 1 1 d . . . . .
O11 O 0.19549(13) 0.50076(3) 0.73059(8) 0.0177(4) Uani 1 1 d . . . . .
O12 O 0.36669(13) 0.44716(3) 0.74518(8) 0.0172(4) Uani 1 1 d . . . . .
O13 O 0.40772(14) 0.48080(3) 0.74818(8) 0.0182(4) Uani 1 1 d . . . . .
O14 O 0.37653(14) 0.52432(3) 0.71845(8) 0.0190(4) Uani 1 1 d . . . . .
Fe1 Fe 0.27041(3) 0.20306(2) 0.67444(2) 0.01312(8) Uani 1 1 d . . . . .
Fe2 Fe 0.23136(3) 0.25373(2) 0.68922(2) 0.01332(9) Uani 1 1 d . . . . .
Fe3 Fe 0.28026(3) 0.44470(2) 0.67865(2) 0.01294(8) Uani 1 1 d . . . . .
Fe4 Fe 0.32074(3) 0.49558(2) 0.69684(2) 0.01281(8) Uani 1 1 d . . . . .
C88 C 0.0115(4) 0.19065(13) 0.7375(4) 0.0383(10) Uani 0.448(6) 1 d D U P A -1
H88 H 0.030341 0.205412 0.732344 0.046 Uiso 0.448(6) 1 calc R U P A -1
C89 C 0.0130(6) 0.17678(16) 0.6758(4) 0.0390(10) Uani 0.448(6) 1 d D U P A -1
H89A H 0.077270 0.177366 0.661696 0.059 Uiso 0.224(3) 1 calc R U P A -1
H89B H -0.004678 0.162317 0.681811 0.059 Uiso 0.224(3) 1 calc R U P A -1
H89C H -0.032705 0.183061 0.650235 0.059 Uiso 0.224(3) 1 calc R U P A -1
H89D H -0.050678 0.171130 0.667465 0.059 Uiso 0.224(3) 1 calc R U P A -1
H89E H 0.031269 0.186179 0.647350 0.059 Uiso 0.224(3) 1 calc R U P A -1
H89F H 0.059296 0.165435 0.678926 0.059 Uiso 0.224(3) 1 calc R U P A -1
C90 C -0.0873(5) 0.18927(14) 0.7572(4) 0.0376(11) Uani 0.448(6) 1 d . U P A -1
H90A H -0.130220 0.197809 0.734711 0.056 Uiso 0.224(3) 1 calc R U P A -1
H90B H -0.108867 0.174850 0.755743 0.056 Uiso 0.224(3) 1 calc R U P A -1
H90C H -0.088008 0.194242 0.793963 0.056 Uiso 0.224(3) 1 calc R U P A -1
H90D H -0.087843 0.180125 0.788234 0.056 Uiso 0.224(3) 1 calc R U P A -1
H90E H -0.109196 0.203084 0.767201 0.056 Uiso 0.224(3) 1 calc R U P A -1
H90F H -0.130055 0.183692 0.728982 0.056 Uiso 0.224(3) 1 calc R U P A -1
C88A C 0.0311(4) 0.18411(12) 0.7164(2) 0.0375(10) Uani 0.552(6) 1 d D U P A 2
H88A H 0.066249 0.194576 0.695297 0.045 Uiso 0.552(6) 1 calc R U P A 2
C89A C 0.0035(5) 0.16688(12) 0.6812(3) 0.0390(11) Uani 0.552(6) 1 d D U P A 2
H89G H 0.060940 0.159917 0.669188 0.059 Uiso 0.276(3) 1 calc R U P A 2
H89H H -0.035466 0.157029 0.700676 0.059 Uiso 0.276(3) 1 calc R U P A 2
H89I H -0.033582 0.172176 0.650387 0.059 Uiso 0.276(3) 1 calc R U P A 2
H89J H -0.066346 0.166164 0.677646 0.059 Uiso 0.276(3) 1 calc R U P A 2
H89K H 0.030061 0.169052 0.646158 0.059 Uiso 0.276(3) 1 calc R U P A 2
H89L H 0.028177 0.153905 0.696447 0.059 Uiso 0.276(3) 1 calc R U P A 2
C90A C -0.0596(5) 0.19301(11) 0.7312(3) 0.0402(10) Uani 0.552(6) 1 d D U P A 2
H90G H -0.047769 0.204797 0.755068 0.060 Uiso 0.276(3) 1 calc R U P A 2
H90H H -0.095179 0.197681 0.699198 0.060 Uiso 0.276(3) 1 calc R U P A 2
H90I H -0.097063 0.182534 0.749487 0.060 Uiso 0.276(3) 1 calc R U P A 2
H90J H -0.112239 0.185211 0.714101 0.060 Uiso 0.276(3) 1 calc R U P A 2
H90K H -0.064828 0.192327 0.769970 0.060 Uiso 0.276(3) 1 calc R U P A 2
H90L H -0.062944 0.207474 0.719682 0.060 Uiso 0.276(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.243(3) . ?
C1 O1 1.283(3) . ?
C1 N1 1.396(3) . ?
C2 C3 1.390(4) . ?
C2 C7 1.398(4) . ?
C2 N1 1.453(3) . ?
C3 C4 1.398(4) . ?
C3 C8 1.512(4) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C7 C11 1.516(4) . ?
C8 C10 1.525(5) . ?
C8 C9 1.532(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.527(4) . ?
C11 C13 1.532(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.271(4) . ?
C14 N1 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.403(4) . ?
C15 C16 1.407(4) . ?
C15 N2 1.432(4) . ?
C16 C17 1.397(4) . ?
C16 C21 1.524(4) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(4) . ?
C19 H19 0.9500 . ?
C20 C24 1.519(4) . ?
C21 C23 1.513(5) . ?
C21 C22 1.523(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.516(5) . ?
C24 C25 1.529(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O4 1.256(3) . ?
C27 O3 1.259(3) . ?
C27 N3 1.400(4) . ?
C28 C33 1.395(4) . ?
C28 C29 1.408(4) . ?
C28 N3 1.450(3) . ?
C29 C30 1.393(4) . ?
C29 C34 1.518(4) . ?
C30 C31 1.372(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C37 1.525(4) . ?
C34 C35 1.528(5) . ?
C34 C36 1.532(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.525(5) . ?
C37 C38 1.552(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N4 1.266(4) . ?
C40 N3 1.392(4) . ?
C40 H40 0.9500 . ?
C41 C46 1.412(4) . ?
C41 C42 1.413(4) . ?
C41 N4 1.422(4) . ?
C42 C43 1.383(4) . ?
C42 C47 1.524(4) . ?
C43 C44 1.396(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(4) . ?
C45 H45 0.9500 . ?
C46 C50 1.520(4) . ?
C47 C49 1.528(4) . ?
C47 C48 1.532(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.526(4) . ?
C50 C52 1.535(4) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O5 1.263(3) . ?
C53 O6 1.275(3) . ?
C53 N5 1.389(3) . ?
C54 C55 1.392(4) . ?
C54 C59 1.397(4) . ?
C54 N5 1.452(3) . ?
C55 C56 1.396(4) . ?
C55 C60 1.513(4) . ?
C56 C57 1.381(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(4) . ?
C58 H58 0.9500 . ?
C59 C63 1.519(4) . ?
C60 C61 1.536(4) . ?
C60 C62 1.544(4) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.528(5) . ?
C63 C65 1.531(4) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N6 1.262(3) . ?
C66 N5 1.401(3) . ?
C66 H66 0.9500 . ?
C67 C72 1.399(4) . ?
C67 C68 1.408(4) . ?
C67 N6 1.430(4) . ?
C68 C69 1.392(4) . ?
C68 C73 1.506(4) . ?
C69 C70 1.381(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(4) . ?
C71 H71 0.9500 . ?
C72 C76 1.509(4) . ?
C73 C74 1.520(5) . ?
C73 C75 1.529(4) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.532(5) . ?
C76 C77 1.535(4) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.409(4) . ?
C79 C84 1.410(4) . ?
C79 N7 1.448(4) . ?
C80 C81 1.393(4) . ?
C80 C85 1.528(4) . ?
C81 C82 1.372(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.374(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(4) . ?
C83 H83 0.9500 . ?
C84 C88 1.5396(10) . ?
C84 C88A 1.5409(10) . ?
C85 C86 1.528(5) . ?
C85 C87 1.528(5) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C91 N8 1.321(4) . ?
C91 N7 1.322(4) . ?
C91 H91 0.9500 . ?
C92 C97 1.403(4) . ?
C92 C93 1.412(4) . ?
C92 N8 1.444(4) . ?
C93 C94 1.382(4) . ?
C93 C98 1.525(4) . ?
C94 C95 1.378(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.385(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.398(4) . ?
C96 H96 0.9500 . ?
C97 C101 1.533(4) . ?
C98 C100 1.520(4) . ?
C98 C99 1.527(5) . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C102 1.524(5) . ?
C101 C103 1.530(5) . ?
C101 H101 1.0000 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 O7 1.456(4) . ?
C104 C105 1.488(5) . ?
C104 H10M 0.9900 . ?
C104 H10N 0.9900 . ?
C105 C106 1.513(6) . ?
C105 H10O 0.9900 . ?
C105 H10P 0.9900 . ?
C106 C107 1.507(5) . ?
C106 H10Q 0.9900 . ?
C106 H10R 0.9900 . ?
C107 O7 1.447(4) . ?
C107 H10S 0.9900 . ?
C107 H10T 0.9900 . ?
C108 O8 1.251(3) . ?
C108 O9 1.274(4) . ?
C108 N9 1.403(4) . ?
C109 C110 1.389(5) . ?
C109 C114 1.393(5) . ?
C109 N9 1.454(4) . ?
C110 C111 1.400(5) . ?
C110 C115 1.511(5) . ?
C111 C112 1.373(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.366(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.413(6) . ?
C113 H113 0.9500 . ?
C114 C118 1.504(7) . ?
C115 C117 1.514(6) . ?
C115 C116 1.540(5) . ?
C115 H115 1.0000 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 C120 1.522(6) . ?
C118 C119 1.522(7) . ?
C118 H118 1.0000 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 N10 1.273(4) . ?
C121 N9 1.385(4) . ?
C121 H121 0.9500 . ?
C122 C127 1.403(5) . ?
C122 C123 1.409(4) . ?
C122 N10 1.430(4) . ?
C123 C124 1.394(4) . ?
C123 C128 1.514(5) . ?
C124 C125 1.375(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.378(5) . ?
C125 H125 0.9500 . ?
C126 C127 1.401(5) . ?
C126 H126 0.9500 . ?
C127 C131 1.524(5) . ?
C128 C130 1.522(4) . ?
C128 C129 1.530(5) . ?
C128 H128 1.0000 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C131 C132 1.520(6) . ?
C131 C133 1.532(5) . ?
C131 H131 1.0000 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 O10 1.252(3) . ?
C134 O11 1.286(3) . ?
C134 N11 1.387(3) . ?
C135 C140 1.393(4) . ?
C135 C136 1.403(4) . ?
C135 N11 1.451(4) . ?
C136 C137 1.393(4) . ?
C136 C141 1.513(4) . ?
C137 C138 1.377(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.382(5) . ?
C138 H138 0.9500 . ?
C139 C140 1.398(4) . ?
C139 H139 0.9500 . ?
C140 C144 1.511(4) . ?
C141 C142 1.528(4) . ?
C141 C143 1.533(4) . ?
C141 H141 1.0000 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 C145 1.532(4) . ?
C144 C146 1.538(4) . ?
C144 H144 1.0000 . ?
C145 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 N12 1.264(3) . ?
C147 N11 1.403(4) . ?
C147 H147 0.9500 . ?
C148 C149 1.395(4) . ?
C148 C153 1.411(4) . ?
C148 N12 1.431(4) . ?
C149 C150 1.397(4) . ?
C149 C154 1.528(4) . ?
C150 C151 1.380(5) . ?
C150 H150 0.9500 . ?
C151 C152 1.378(5) . ?
C151 H151 0.9500 . ?
C152 C153 1.388(4) . ?
C152 H152 0.9500 . ?
C153 C157 1.516(4) . ?
C154 C155 1.530(5) . ?
C154 C156 1.535(5) . ?
C154 H154 1.0000 . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C157 C158 1.535(4) . ?
C157 C159 1.535(4) . ?
C157 H157 1.0000 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 O12 1.253(3) . ?
C160 O13 1.269(3) . ?
C160 N13 1.394(4) . ?
C161 C166 1.395(4) . ?
C161 C162 1.406(4) . ?
C161 N13 1.442(3) . ?
C162 C163 1.392(4) . ?
C162 C167 1.520(4) . ?
C163 C164 1.385(5) . ?
C163 H163 0.9500 . ?
C164 C165 1.379(4) . ?
C164 H164 0.9500 . ?
C165 C166 1.393(4) . ?
C165 H165 0.9500 . ?
C166 C170 1.516(4) . ?
C167 C168 1.531(4) . ?
C167 C169 1.531(5) . ?
C167 H167 1.0000 . ?
C168 H16A 0.9800 . ?
C168 H16B 0.9800 . ?
C168 H16C 0.9800 . ?
C169 H16D 0.9800 . ?
C169 H16E 0.9800 . ?
C169 H16F 0.9800 . ?
C170 C172 1.527(5) . ?
C170 C171 1.534(5) . ?
C170 H170 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C174 N14 1.262(4) . ?
C174 N13 1.397(3) . ?
C174 H174 0.9500 . ?
C175 C180 1.414(4) . ?
C175 C176 1.414(4) . ?
C175 N14 1.421(4) . ?
C176 C177 1.390(4) . ?
C176 C181 1.524(4) . ?
C177 C178 1.383(4) . ?
C177 H177 0.9500 . ?
C178 C179 1.383(4) . ?
C178 H178 0.9500 . ?
C179 C180 1.385(4) . ?
C179 H179 0.9500 . ?
C180 C184 1.516(4) . ?
C181 C182 1.522(5) . ?
C181 C183 1.535(6) . ?
C181 H181 1.0000 . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C184 C185 1.524(5) . ?
C184 C186 1.529(5) . ?
C184 H184 1.0000 . ?
C185 H18G 0.9800 . ?
C185 H18H 0.9800 . ?
C185 H18I 0.9800 . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C187 C188 1.405(4) . ?
C187 C192 1.406(4) . ?
C187 N15 1.451(4) . ?
C188 C189 1.393(4) . ?
C188 C193 1.527(5) . ?
C189 C190 1.374(5) . ?
C189 H189 0.9500 . ?
C190 C191 1.375(5) . ?
C190 H190 0.9500 . ?
C191 C192 1.400(4) . ?
C191 H191 0.9500 . ?
C192 C196 1.522(5) . ?
C193 C195 1.530(5) . ?
C193 C194 1.532(4) . ?
C193 H193 1.0000 . ?
C194 H19A 0.9800 . ?
C194 H19B 0.9800 . ?
C194 H19C 0.9800 . ?
C195 H19D 0.9800 . ?
C195 H19E 0.9800 . ?
C195 H19F 0.9800 . ?
C196 C197 1.523(5) . ?
C196 C198 1.530(5) . ?
C196 H196 1.0000 . ?
C197 H19G 0.9800 . ?
C197 H19H 0.9800 . ?
C197 H19I 0.9800 . ?
C198 H19J 0.9800 . ?
C198 H19K 0.9800 . ?
C198 H19L 0.9800 . ?
C199 N16 1.320(4) . ?
C199 N15 1.324(4) . ?
C199 H199 0.9500 . ?
C200 C201 1.409(4) . ?
C200 C205 1.409(4) . ?
C200 N16 1.441(3) . ?
C201 C202 1.406(4) . ?
C201 C206 1.516(4) . ?
C202 C203 1.377(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.390(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.396(4) . ?
C204 H204 0.9500 . ?
C205 C209 1.527(4) . ?
C206 C207 1.529(4) . ?
C206 C208 1.534(4) . ?
C206 H206 1.0000 . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C208 H20D 0.9800 . ?
C208 H20E 0.9800 . ?
C208 H20F 0.9800 . ?
C209 C210 1.528(5) . ?
C209 C211 1.530(5) . ?
C209 H209 1.0000 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C213 O14 1.458(4) . ?
C213 C214 1.501(5) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 C215 1.526(5) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.499(5) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 O14 1.463(4) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.497(6) . ?
C217 H21O 0.9800 . ?
C217 H21P 0.9800 . ?
C217 H21Q 0.9800 . ?
C218 C219 1.388(6) . ?
C218 C223 1.399(6) . ?
C219 C220 1.355(6) . ?
C219 H219 0.9500 . ?
C220 C221 1.352(6) . ?
C220 H220 0.9500 . ?
C221 C222 1.364(6) . ?
C221 H221 0.9500 . ?
C222 C223 1.394(6) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
N7 Fe1 2.065(2) . ?
N8 Fe2 1.993(2) . ?
N15 Fe3 2.072(2) . ?
N16 Fe4 1.998(2) . ?
O1 Fe1 2.0463(19) . ?
O2 Fe1 2.273(2) . ?
O3 Fe1 2.0456(19) . ?
O4 Fe2 1.986(2) . ?
O5 Fe1 2.111(2) . ?
O6 Fe2 2.0227(19) . ?
O7 Fe2 2.090(2) . ?
O8 Fe3 2.268(2) . ?
O9 Fe3 2.053(2) . ?
O10 Fe3 2.114(2) . ?
O11 Fe4 2.0040(19) . ?
O12 Fe3 2.037(2) . ?
O13 Fe4 1.988(2) . ?
O14 Fe4 2.080(2) . ?
C88 C90 1.489(10) . ?
C88 C89 1.793(12) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 H89D 0.9800 . ?
C89 H89E 0.9800 . ?
C89 H89F 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 H90D 0.9800 . ?
C90 H90E 0.9800 . ?
C90 H90F 0.9800 . ?
C88A C90A 1.456(9) . ?
C88A C89A 1.465(10) . ?
C88A H88A 1.0000 . ?
C89A H89G 0.9800 . ?
C89A H89H 0.9800 . ?
C89A H89I 0.9800 . ?
C89A H89J 0.9800 . ?
C89A H89K 0.9800 . ?
C89A H89L 0.9800 . ?
C90A H90G 0.9800 . ?
C90A H90H 0.9800 . ?
C90A H90I 0.9800 . ?
C90A H90J 0.9800 . ?
C90A H90K 0.9800 . ?
C90A H90L 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
O2 C1 O1 121.5(2) . . ?
O2 C1 N1 120.2(2) . . ?
O1 C1 N1 118.3(2) . . ?
C3 C2 C7 123.0(3) . . ?
C3 C2 N1 118.6(3) . . ?
C7 C2 N1 118.4(3) . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C8 122.5(3) . . ?
C4 C3 C8 120.2(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 117.3(3) . . ?
C6 C7 C11 120.5(3) . . ?
C2 C7 C11 122.1(3) . . ?
C3 C8 C10 110.9(3) . . ?
C3 C8 C9 111.4(3) . . ?
C10 C8 C9 111.6(3) . . ?
C3 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C12 113.4(3) . . ?
C7 C11 C13 110.2(2) . . ?
C12 C11 C13 110.2(3) . . ?
C7 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 N1 120.9(3) . . ?
N2 C14 H14 119.5 . . ?
N1 C14 H14 119.5 . . ?
C20 C15 C16 121.7(3) . . ?
C20 C15 N2 117.2(3) . . ?
C16 C15 N2 120.9(3) . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 C21 119.7(3) . . ?
C15 C16 C21 122.5(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 118.1(3) . . ?
C19 C20 C24 121.4(3) . . ?
C15 C20 C24 120.5(3) . . ?
C23 C21 C22 111.5(3) . . ?
C23 C21 C16 112.6(3) . . ?
C22 C21 C16 110.3(3) . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C16 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C20 111.8(3) . . ?
C26 C24 C25 111.2(3) . . ?
C20 C24 C25 112.6(3) . . ?
C26 C24 H24 107.0 . . ?
C20 C24 H24 107.0 . . ?
C25 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 O3 127.0(3) . . ?
O4 C27 N3 114.8(3) . . ?
O3 C27 N3 118.2(3) . . ?
C33 C28 C29 121.9(3) . . ?
C33 C28 N3 119.7(2) . . ?
C29 C28 N3 118.4(3) . . ?
C30 C29 C28 117.3(3) . . ?
C30 C29 C34 120.8(3) . . ?
C28 C29 C34 121.9(3) . . ?
C31 C30 C29 121.7(3) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 117.9(3) . . ?
C32 C33 C37 119.8(3) . . ?
C28 C33 C37 122.3(3) . . ?
C29 C34 C35 109.9(3) . . ?
C29 C34 C36 112.2(3) . . ?
C35 C34 C36 110.2(3) . . ?
C29 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C39 111.7(3) . . ?
C33 C37 C38 109.7(3) . . ?
C39 C37 C38 109.5(3) . . ?
C33 C37 H37 108.7 . . ?
C39 C37 H37 108.7 . . ?
C38 C37 H37 108.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 N3 121.4(3) . . ?
N4 C40 H40 119.3 . . ?
N3 C40 H40 119.3 . . ?
C46 C41 C42 120.6(3) . . ?
C46 C41 N4 120.4(3) . . ?
C42 C41 N4 118.8(2) . . ?
C43 C42 C41 118.4(3) . . ?
C43 C42 C47 122.2(3) . . ?
C41 C42 C47 119.5(3) . . ?
C42 C43 C44 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.8(3) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C41 118.3(3) . . ?
C45 C46 C50 119.8(3) . . ?
C41 C46 C50 121.8(3) . . ?
C42 C47 C49 113.7(3) . . ?
C42 C47 C48 112.6(2) . . ?
C49 C47 C48 108.3(3) . . ?
C42 C47 H47 107.3 . . ?
C49 C47 H47 107.3 . . ?
C48 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C51 113.0(3) . . ?
C46 C50 C52 110.3(3) . . ?
C51 C50 C52 109.4(3) . . ?
C46 C50 H50 108.0 . . ?
C51 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C53 O6 122.3(2) . . ?
O5 C53 N5 119.4(2) . . ?
O6 C53 N5 118.3(2) . . ?
C55 C54 C59 122.1(3) . . ?
C55 C54 N5 119.0(3) . . ?
C59 C54 N5 118.9(2) . . ?
C54 C55 C56 117.9(3) . . ?
C54 C55 C60 121.8(3) . . ?
C56 C55 C60 120.3(3) . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.7(3) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C54 118.0(3) . . ?
C58 C59 C63 119.2(3) . . ?
C54 C59 C63 122.8(3) . . ?
C55 C60 C61 113.3(3) . . ?
C55 C60 C62 110.7(3) . . ?
C61 C60 C62 109.8(3) . . ?
C55 C60 H60 107.6 . . ?
C61 C60 H60 107.6 . . ?
C62 C60 H60 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 C64 111.0(3) . . ?
C59 C63 C65 110.5(2) . . ?
C64 C63 C65 111.1(3) . . ?
C59 C63 H63 108.0 . . ?
C64 C63 H63 108.0 . . ?
C65 C63 H63 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N6 C66 N5 121.7(3) . . ?
N6 C66 H66 119.2 . . ?
N5 C66 H66 119.2 . . ?
C72 C67 C68 121.4(3) . . ?
C72 C67 N6 120.5(3) . . ?
C68 C67 N6 117.7(3) . . ?
C69 C68 C67 118.2(3) . . ?
C69 C68 C73 121.3(3) . . ?
C67 C68 C73 120.4(3) . . ?
C70 C69 C68 121.0(3) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 121.7(3) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C67 C72 C71 117.6(3) . . ?
C67 C72 C76 122.2(3) . . ?
C71 C72 C76 120.2(3) . . ?
C68 C73 C74 110.2(3) . . ?
C68 C73 C75 114.1(3) . . ?
C74 C73 C75 110.5(3) . . ?
C68 C73 H73 107.2 . . ?
C74 C73 H73 107.2 . . ?
C75 C73 H73 107.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 C78 111.1(3) . . ?
C72 C76 C77 112.4(3) . . ?
C78 C76 C77 109.6(3) . . ?
C72 C76 H76 107.9 . . ?
C78 C76 H76 107.9 . . ?
C77 C76 H76 107.9 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 120.7(3) . . ?
C80 C79 N7 119.9(2) . . ?
C84 C79 N7 119.4(3) . . ?
C81 C80 C79 118.4(3) . . ?
C81 C80 C85 119.8(3) . . ?
C79 C80 C85 121.8(3) . . ?
C82 C81 C80 121.0(3) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C81 C82 C83 120.4(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C82 C83 C84 121.3(3) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C83 C84 C79 117.9(3) . . ?
C83 C84 C88 117.3(4) . . ?
C79 C84 C88 121.0(4) . . ?
C83 C84 C88A 120.2(4) . . ?
C79 C84 C88A 121.1(4) . . ?
C86 C85 C80 112.3(3) . . ?
C86 C85 C87 110.7(3) . . ?
C80 C85 C87 109.7(3) . . ?
C86 C85 H85 108.0 . . ?
C80 C85 H85 108.0 . . ?
C87 C85 H85 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N8 C91 N7 126.7(3) . . ?
N8 C91 H91 116.6 . . ?
N7 C91 H91 116.6 . . ?
C97 C92 C93 120.8(3) . . ?
C97 C92 N8 119.4(2) . . ?
C93 C92 N8 119.6(2) . . ?
C94 C93 C92 118.1(3) . . ?
C94 C93 C98 119.9(3) . . ?
C92 C93 C98 122.0(3) . . ?
C95 C94 C93 122.0(3) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C94 C95 C96 119.7(3) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C95 C96 C97 120.6(3) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C96 C97 C92 118.7(3) . . ?
C96 C97 C101 118.9(3) . . ?
C92 C97 C101 122.4(3) . . ?
C100 C98 C93 112.5(3) . . ?
C100 C98 C99 108.8(3) . . ?
C93 C98 C99 110.5(3) . . ?
C100 C98 H98 108.3 . . ?
C93 C98 H98 108.3 . . ?
C99 C98 H98 108.3 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C102 C101 C103 111.6(3) . . ?
C102 C101 C97 110.9(3) . . ?
C103 C101 C97 110.7(3) . . ?
C102 C101 H101 107.8 . . ?
C103 C101 H101 107.8 . . ?
C97 C101 H101 107.8 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C101 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O7 C104 C105 106.5(3) . . ?
O7 C104 H10M 110.4 . . ?
C105 C104 H10M 110.4 . . ?
O7 C104 H10N 110.4 . . ?
C105 C104 H10N 110.4 . . ?
H10M C104 H10N 108.6 . . ?
C104 C105 C106 106.7(3) . . ?
C104 C105 H10O 110.4 . . ?
C106 C105 H10O 110.4 . . ?
C104 C105 H10P 110.4 . . ?
C106 C105 H10P 110.4 . . ?
H10O C105 H10P 108.6 . . ?
C107 C106 C105 102.2(3) . . ?
C107 C106 H10Q 111.3 . . ?
C105 C106 H10Q 111.3 . . ?
C107 C106 H10R 111.3 . . ?
C105 C106 H10R 111.3 . . ?
H10Q C106 H10R 109.2 . . ?
O7 C107 C106 105.4(3) . . ?
O7 C107 H10S 110.7 . . ?
C106 C107 H10S 110.7 . . ?
O7 C107 H10T 110.7 . . ?
C106 C107 H10T 110.7 . . ?
H10S C107 H10T 108.8 . . ?
O8 C108 O9 121.8(3) . . ?
O8 C108 N9 119.6(3) . . ?
O9 C108 N9 118.5(3) . . ?
C110 C109 C114 123.7(3) . . ?
C110 C109 N9 118.7(3) . . ?
C114 C109 N9 117.6(3) . . ?
C109 C110 C111 117.2(4) . . ?
C109 C110 C115 123.6(3) . . ?
C111 C110 C115 119.2(4) . . ?
C112 C111 C110 120.7(5) . . ?
C112 C111 H111 119.6 . . ?
C110 C111 H111 119.6 . . ?
C113 C112 C111 120.9(4) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C112 C113 C114 121.2(4) . . ?
C112 C113 H113 119.4 . . ?
C114 C113 H113 119.4 . . ?
C109 C114 C113 116.2(5) . . ?
C109 C114 C118 123.1(4) . . ?
C113 C114 C118 120.6(4) . . ?
C110 C115 C117 113.5(3) . . ?
C110 C115 C116 110.6(3) . . ?
C117 C115 C116 110.9(4) . . ?
C110 C115 H115 107.2 . . ?
C117 C115 H115 107.2 . . ?
C116 C115 H115 107.2 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C114 C118 C120 111.7(5) . . ?
C114 C118 C119 113.1(4) . . ?
C120 C118 C119 111.8(4) . . ?
C114 C118 H118 106.6 . . ?
C120 C118 H118 106.6 . . ?
C119 C118 H118 106.6 . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
N10 C121 N9 121.1(3) . . ?
N10 C121 H121 119.4 . . ?
N9 C121 H121 119.4 . . ?
C127 C122 C123 121.2(3) . . ?
C127 C122 N10 121.4(3) . . ?
C123 C122 N10 117.3(3) . . ?
C124 C123 C122 118.0(3) . . ?
C124 C123 C128 122.0(3) . . ?
C122 C123 C128 119.9(3) . . ?
C125 C124 C123 121.6(3) . . ?
C125 C124 H124 119.2 . . ?
C123 C124 H124 119.2 . . ?
C124 C125 C126 119.7(3) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C125 C126 C127 121.5(3) . . ?
C125 C126 H126 119.3 . . ?
C127 C126 H126 119.3 . . ?
C126 C127 C122 117.9(3) . . ?
C126 C127 C131 119.6(3) . . ?
C122 C127 C131 122.5(3) . . ?
C123 C128 C130 113.8(3) . . ?
C123 C128 C129 110.4(3) . . ?
C130 C128 C129 110.2(3) . . ?
C123 C128 H128 107.4 . . ?
C130 C128 H128 107.4 . . ?
C129 C128 H128 107.4 . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C128 C130 H13D 109.5 . . ?
C128 C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C128 C130 H13F 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C132 C131 C127 111.7(3) . . ?
C132 C131 C133 110.8(4) . . ?
C127 C131 C133 111.0(3) . . ?
C132 C131 H131 107.7 . . ?
C127 C131 H131 107.7 . . ?
C133 C131 H131 107.7 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C131 C133 H13J 109.5 . . ?
C131 C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
C131 C133 H13L 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
O10 C134 O11 122.0(2) . . ?
O10 C134 N11 120.5(3) . . ?
O11 C134 N11 117.5(2) . . ?
C140 C135 C136 122.5(3) . . ?
C140 C135 N11 119.0(3) . . ?
C136 C135 N11 118.4(3) . . ?
C137 C136 C135 117.1(3) . . ?
C137 C136 C141 121.1(3) . . ?
C135 C136 C141 121.7(3) . . ?
C138 C137 C136 121.8(3) . . ?
C138 C137 H137 119.1 . . ?
C136 C137 H137 119.1 . . ?
C137 C138 C139 119.8(3) . . ?
C137 C138 H138 120.1 . . ?
C139 C138 H138 120.1 . . ?
C138 C139 C140 121.1(3) . . ?
C138 C139 H139 119.4 . . ?
C140 C139 H139 119.4 . . ?
C135 C140 C139 117.6(3) . . ?
C135 C140 C144 122.8(3) . . ?
C139 C140 C144 119.6(3) . . ?
C136 C141 C142 109.7(3) . . ?
C136 C141 C143 114.2(3) . . ?
C142 C141 C143 110.5(3) . . ?
C136 C141 H141 107.4 . . ?
C142 C141 H141 107.4 . . ?
C143 C141 H141 107.4 . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C140 C144 C145 110.1(3) . . ?
C140 C144 C146 111.9(2) . . ?
C145 C144 C146 112.0(3) . . ?
C140 C144 H144 107.5 . . ?
C145 C144 H144 107.5 . . ?
C146 C144 H144 107.5 . . ?
C144 C145 H14G 109.5 . . ?
C144 C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C144 C145 H14I 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C144 C146 H14J 109.5 . . ?
C144 C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C144 C146 H14L 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
N12 C147 N11 121.0(3) . . ?
N12 C147 H147 119.5 . . ?
N11 C147 H147 119.5 . . ?
C149 C148 C153 121.3(3) . . ?
C149 C148 N12 121.3(3) . . ?
C153 C148 N12 117.1(3) . . ?
C148 C149 C150 118.0(3) . . ?
C148 C149 C154 122.5(3) . . ?
C150 C149 C154 119.5(3) . . ?
C151 C150 C149 121.0(3) . . ?
C151 C150 H150 119.5 . . ?
C149 C150 H150 119.5 . . ?
C152 C151 C150 120.4(3) . . ?
C152 C151 H151 119.8 . . ?
C150 C151 H151 119.8 . . ?
C151 C152 C153 120.7(3) . . ?
C151 C152 H152 119.6 . . ?
C153 C152 H152 119.6 . . ?
C152 C153 C148 118.4(3) . . ?
C152 C153 C157 121.9(3) . . ?
C148 C153 C157 119.6(3) . . ?
C149 C154 C155 113.1(3) . . ?
C149 C154 C156 110.3(3) . . ?
C155 C154 C156 109.7(3) . . ?
C149 C154 H154 107.8 . . ?
C155 C154 H154 107.8 . . ?
C156 C154 H154 107.8 . . ?
C154 C155 H15A 109.5 . . ?
C154 C155 H15B 109.5 . . ?
H15A C155 H15B 109.5 . . ?
C154 C155 H15C 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C154 C156 H15D 109.5 . . ?
C154 C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
C154 C156 H15F 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C153 C157 C158 114.6(3) . . ?
C153 C157 C159 109.5(3) . . ?
C158 C157 C159 110.2(3) . . ?
C153 C157 H157 107.4 . . ?
C158 C157 H157 107.4 . . ?
C159 C157 H157 107.4 . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C157 C159 H15J 109.5 . . ?
C157 C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C157 C159 H15L 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
O12 C160 O13 126.2(3) . . ?
O12 C160 N13 118.3(3) . . ?
O13 C160 N13 115.5(2) . . ?
C166 C161 C162 122.3(3) . . ?
C166 C161 N13 118.9(2) . . ?
C162 C161 N13 118.8(2) . . ?
C163 C162 C161 117.6(3) . . ?
C163 C162 C167 121.5(3) . . ?
C161 C162 C167 120.9(3) . . ?
C164 C163 C162 120.8(3) . . ?
C164 C163 H163 119.6 . . ?
C162 C163 H163 119.6 . . ?
C165 C164 C163 120.5(3) . . ?
C165 C164 H164 119.7 . . ?
C163 C164 H164 119.7 . . ?
C164 C165 C166 120.8(3) . . ?
C164 C165 H165 119.6 . . ?
C166 C165 H165 119.6 . . ?
C165 C166 C161 117.9(3) . . ?
C165 C166 C170 119.3(3) . . ?
C161 C166 C170 122.8(3) . . ?
C162 C167 C168 113.1(3) . . ?
C162 C167 C169 110.2(3) . . ?
C168 C167 C169 110.4(3) . . ?
C162 C167 H167 107.7 . . ?
C168 C167 H167 107.7 . . ?
C169 C167 H167 107.7 . . ?
C167 C168 H16A 109.5 . . ?
C167 C168 H16B 109.5 . . ?
H16A C168 H16B 109.5 . . ?
C167 C168 H16C 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
C167 C169 H16D 109.5 . . ?
C167 C169 H16E 109.5 . . ?
H16D C169 H16E 109.5 . . ?
C167 C169 H16F 109.5 . . ?
H16D C169 H16F 109.5 . . ?
H16E C169 H16F 109.5 . . ?
C166 C170 C172 111.2(3) . . ?
C166 C170 C171 111.2(3) . . ?
C172 C170 C171 111.3(3) . . ?
C166 C170 H170 107.6 . . ?
C172 C170 H170 107.6 . . ?
C171 C170 H170 107.6 . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C170 C172 H17D 109.5 . . ?
C170 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C170 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
N14 C174 N13 120.7(3) . . ?
N14 C174 H174 119.6 . . ?
N13 C174 H174 119.6 . . ?
C180 C175 C176 120.5(3) . . ?
C180 C175 N14 117.8(3) . . ?
C176 C175 N14 121.6(3) . . ?
C177 C176 C175 118.4(3) . . ?
C177 C176 C181 118.5(3) . . ?
C175 C176 C181 123.1(3) . . ?
C178 C177 C176 121.3(3) . . ?
C178 C177 H177 119.4 . . ?
C176 C177 H177 119.4 . . ?
C179 C178 C177 119.9(3) . . ?
C179 C178 H178 120.0 . . ?
C177 C178 H178 120.0 . . ?
C178 C179 C180 121.3(3) . . ?
C178 C179 H179 119.4 . . ?
C180 C179 H179 119.4 . . ?
C179 C180 C175 118.6(3) . . ?
C179 C180 C184 121.0(3) . . ?
C175 C180 C184 120.4(3) . . ?
C182 C181 C176 110.3(3) . . ?
C182 C181 C183 111.5(4) . . ?
C176 C181 C183 111.4(3) . . ?
C182 C181 H181 107.8 . . ?
C176 C181 H181 107.8 . . ?
C183 C181 H181 107.8 . . ?
C181 C182 H18A 109.5 . . ?
C181 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C181 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C181 C183 H18D 109.5 . . ?
C181 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C181 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C180 C184 C185 110.0(3) . . ?
C180 C184 C186 112.7(3) . . ?
C185 C184 C186 109.7(3) . . ?
C180 C184 H184 108.1 . . ?
C185 C184 H184 108.1 . . ?
C186 C184 H184 108.1 . . ?
C184 C185 H18G 109.5 . . ?
C184 C185 H18H 109.5 . . ?
H18G C185 H18H 109.5 . . ?
C184 C185 H18I 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
C184 C186 H18J 109.5 . . ?
C184 C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
C184 C186 H18L 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
C188 C187 C192 121.2(3) . . ?
C188 C187 N15 120.1(3) . . ?
C192 C187 N15 118.7(3) . . ?
C189 C188 C187 118.0(3) . . ?
C189 C188 C193 119.5(3) . . ?
C187 C188 C193 122.4(3) . . ?
C190 C189 C188 121.5(3) . . ?
C190 C189 H189 119.3 . . ?
C188 C189 H189 119.3 . . ?
C189 C190 C191 120.2(3) . . ?
C189 C190 H190 119.9 . . ?
C191 C190 H190 119.9 . . ?
C190 C191 C192 121.0(3) . . ?
C190 C191 H191 119.5 . . ?
C192 C191 H191 119.5 . . ?
C191 C192 C187 118.0(3) . . ?
C191 C192 C196 119.6(3) . . ?
C187 C192 C196 122.4(3) . . ?
C188 C193 C195 112.7(3) . . ?
C188 C193 C194 109.8(3) . . ?
C195 C193 C194 110.0(3) . . ?
C188 C193 H193 108.1 . . ?
C195 C193 H193 108.1 . . ?
C194 C193 H193 108.1 . . ?
C193 C194 H19A 109.5 . . ?
C193 C194 H19B 109.5 . . ?
H19A C194 H19B 109.5 . . ?
C193 C194 H19C 109.5 . . ?
H19A C194 H19C 109.5 . . ?
H19B C194 H19C 109.5 . . ?
C193 C195 H19D 109.5 . . ?
C193 C195 H19E 109.5 . . ?
H19D C195 H19E 109.5 . . ?
C193 C195 H19F 109.5 . . ?
H19D C195 H19F 109.5 . . ?
H19E C195 H19F 109.5 . . ?
C197 C196 C192 112.6(3) . . ?
C197 C196 C198 109.4(3) . . ?
C192 C196 C198 111.9(3) . . ?
C197 C196 H196 107.6 . . ?
C192 C196 H196 107.6 . . ?
C198 C196 H196 107.6 . . ?
C196 C197 H19G 109.5 . . ?
C196 C197 H19H 109.5 . . ?
H19G C197 H19H 109.5 . . ?
C196 C197 H19I 109.5 . . ?
H19G C197 H19I 109.5 . . ?
H19H C197 H19I 109.5 . . ?
C196 C198 H19J 109.5 . . ?
C196 C198 H19K 109.5 . . ?
H19J C198 H19K 109.5 . . ?
C196 C198 H19L 109.5 . . ?
H19J C198 H19L 109.5 . . ?
H19K C198 H19L 109.5 . . ?
N16 C199 N15 126.7(2) . . ?
N16 C199 H199 116.7 . . ?
N15 C199 H199 116.7 . . ?
C201 C200 C205 120.9(3) . . ?
C201 C200 N16 120.3(3) . . ?
C205 C200 N16 118.7(2) . . ?
C202 C201 C200 117.9(3) . . ?
C202 C201 C206 119.6(3) . . ?
C200 C201 C206 122.5(3) . . ?
C203 C202 C201 121.7(3) . . ?
C203 C202 H202 119.2 . . ?
C201 C202 H202 119.2 . . ?
C202 C203 C204 119.8(3) . . ?
C202 C203 H203 120.1 . . ?
C204 C203 H203 120.1 . . ?
C203 C204 C205 120.9(3) . . ?
C203 C204 H204 119.5 . . ?
C205 C204 H204 119.5 . . ?
C204 C205 C200 118.8(3) . . ?
C204 C205 C209 119.2(3) . . ?
C200 C205 C209 121.8(3) . . ?
C201 C206 C207 110.5(3) . . ?
C201 C206 C208 111.9(3) . . ?
C207 C206 C208 109.5(3) . . ?
C201 C206 H206 108.3 . . ?
C207 C206 H206 108.3 . . ?
C208 C206 H206 108.3 . . ?
C206 C207 H20A 109.5 . . ?
C206 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
C206 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C206 C208 H20D 109.5 . . ?
C206 C208 H20E 109.5 . . ?
H20D C208 H20E 109.5 . . ?
C206 C208 H20F 109.5 . . ?
H20D C208 H20F 109.5 . . ?
H20E C208 H20F 109.5 . . ?
C205 C209 C210 112.4(3) . . ?
C205 C209 C211 108.3(2) . . ?
C210 C209 C211 111.6(3) . . ?
C205 C209 H209 108.1 . . ?
C210 C209 H209 108.1 . . ?
C211 C209 H209 108.1 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
O14 C213 C214 104.3(3) . . ?
O14 C213 H21G 110.9 . . ?
C214 C213 H21G 110.9 . . ?
O14 C213 H21H 110.9 . . ?
C214 C213 H21H 110.9 . . ?
H21G C213 H21H 108.9 . . ?
C213 C214 C215 101.9(3) . . ?
C213 C214 H21I 111.4 . . ?
C215 C214 H21I 111.4 . . ?
C213 C214 H21J 111.4 . . ?
C215 C214 H21J 111.4 . . ?
H21I C214 H21J 109.2 . . ?
C216 C215 C214 103.5(3) . . ?
C216 C215 H21K 111.1 . . ?
C214 C215 H21K 111.1 . . ?
C216 C215 H21L 111.1 . . ?
C214 C215 H21L 111.1 . . ?
H21K C215 H21L 109.0 . . ?
O14 C216 C215 106.6(3) . . ?
O14 C216 H21M 110.4 . . ?
C215 C216 H21M 110.4 . . ?
O14 C216 H21N 110.4 . . ?
C215 C216 H21N 110.4 . . ?
H21M C216 H21N 108.6 . . ?
C218 C217 H21O 109.5 . . ?
C218 C217 H21P 109.5 . . ?
H21O C217 H21P 109.5 . . ?
C218 C217 H21Q 109.5 . . ?
H21O C217 H21Q 109.5 . . ?
H21P C217 H21Q 109.5 . . ?
C219 C218 C223 116.5(4) . . ?
C219 C218 C217 122.4(4) . . ?
C223 C218 C217 121.0(4) . . ?
C220 C219 C218 122.5(4) . . ?
C220 C219 H219 118.7 . . ?
C218 C219 H219 118.7 . . ?
C221 C220 C219 119.9(4) . . ?
C221 C220 H220 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C221 C222 121.0(4) . . ?
C220 C221 H221 119.5 . . ?
C222 C221 H221 119.5 . . ?
C221 C222 C223 119.3(4) . . ?
C221 C222 H222 120.3 . . ?
C223 C222 H222 120.3 . . ?
C222 C223 C218 120.7(4) . . ?
C222 C223 H223 119.7 . . ?
C218 C223 H223 119.7 . . ?
C14 N1 C1 120.5(2) . . ?
C14 N1 C2 119.9(2) . . ?
C1 N1 C2 119.6(2) . . ?
C14 N2 C15 117.1(2) . . ?
C40 N3 C27 120.0(2) . . ?
C40 N3 C28 120.1(2) . . ?
C27 N3 C28 119.9(2) . . ?
C40 N4 C41 119.5(2) . . ?
C53 N5 C66 118.9(2) . . ?
C53 N5 C54 121.5(2) . . ?
C66 N5 C54 119.5(2) . . ?
C66 N6 C67 119.3(2) . . ?
C91 N7 C79 111.6(2) . . ?
C91 N7 Fe1 129.1(2) . . ?
C79 N7 Fe1 118.71(18) . . ?
C91 N8 C92 117.1(2) . . ?
C91 N8 Fe2 130.19(19) . . ?
C92 N8 Fe2 112.53(18) . . ?
C121 N9 C108 119.7(3) . . ?
C121 N9 C109 121.4(2) . . ?
C108 N9 C109 118.9(2) . . ?
C121 N10 C122 116.7(3) . . ?
C134 N11 C147 118.5(2) . . ?
C134 N11 C135 121.5(2) . . ?
C147 N11 C135 119.3(2) . . ?
C147 N12 C148 118.7(2) . . ?
C160 N13 C174 120.4(2) . . ?
C160 N13 C161 119.5(2) . . ?
C174 N13 C161 119.8(2) . . ?
C174 N14 C175 118.0(2) . . ?
C199 N15 C187 111.7(2) . . ?
C199 N15 Fe3 130.82(19) . . ?
C187 N15 Fe3 117.31(18) . . ?
C199 N16 C200 116.3(2) . . ?
C199 N16 Fe4 128.74(19) . . ?
C200 N16 Fe4 114.81(17) . . ?
C1 O1 Fe1 93.11(15) . . ?
C1 O2 Fe1 83.99(16) . . ?
C27 O3 Fe1 130.70(18) . . ?
C27 O4 Fe2 131.94(19) . . ?
C53 O5 Fe1 156.7(2) . . ?
C53 O6 Fe2 101.48(17) . . ?
C107 O7 C104 108.3(2) . . ?
C107 O7 Fe2 121.87(18) . . ?
C104 O7 Fe2 126.62(19) . . ?
C108 O8 Fe3 83.87(17) . . ?
C108 O9 Fe3 92.93(17) . . ?
C134 O10 Fe3 157.05(19) . . ?
C134 O11 Fe4 102.54(17) . . ?
C160 O12 Fe3 130.93(19) . . ?
C160 O13 Fe4 131.18(18) . . ?
C213 O14 C216 108.3(2) . . ?
C213 O14 Fe4 123.31(17) . . ?
C216 O14 Fe4 119.86(19) . . ?
O3 Fe1 O1 116.57(8) . . ?
O3 Fe1 N7 113.70(8) . . ?
O1 Fe1 N7 125.58(9) . . ?
O3 Fe1 O5 97.48(8) . . ?
O1 Fe1 O5 89.83(8) . . ?
N7 Fe1 O5 103.19(9) . . ?
O3 Fe1 O2 89.32(8) . . ?
O1 Fe1 O2 61.11(7) . . ?
N7 Fe1 O2 100.82(8) . . ?
O5 Fe1 O2 149.79(7) . . ?
O4 Fe2 N8 120.12(9) . . ?
O4 Fe2 O6 105.59(9) . . ?
N8 Fe2 O6 128.10(9) . . ?
O4 Fe2 O7 86.71(8) . . ?
N8 Fe2 O7 104.44(9) . . ?
O6 Fe2 O7 101.22(8) . . ?
O12 Fe3 O9 119.07(8) . . ?
O12 Fe3 N15 112.25(9) . . ?
O9 Fe3 N15 125.00(9) . . ?
O12 Fe3 O10 96.58(8) . . ?
O9 Fe3 O10 89.23(8) . . ?
N15 Fe3 O10 103.69(9) . . ?
O12 Fe3 O8 87.37(8) . . ?
O9 Fe3 O8 61.17(8) . . ?
N15 Fe3 O8 104.67(9) . . ?
O10 Fe3 O8 147.36(8) . . ?
O13 Fe4 N16 116.61(9) . . ?
O13 Fe4 O11 109.34(8) . . ?
N16 Fe4 O11 127.96(9) . . ?
O13 Fe4 O14 92.50(8) . . ?
N16 Fe4 O14 106.85(9) . . ?
O11 Fe4 O14 93.81(8) . . ?
C90 C88 C84 119.5(6) . . ?
C90 C88 C89 107.3(7) . . ?
C84 C88 C89 97.0(5) . . ?
C90 C88 H88 110.7 . . ?
C84 C88 H88 110.7 . . ?
C89 C88 H88 110.7 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C89 H89D 109.5 . . ?
H89A C89 H89D 141.1 . . ?
H89B C89 H89D 56.3 . . ?
H89C C89 H89D 56.3 . . ?
C88 C89 H89E 109.5 . . ?
H89A C89 H89E 56.3 . . ?
H89B C89 H89E 141.1 . . ?
H89C C89 H89E 56.3 . . ?
H89D C89 H89E 109.5 . . ?
C88 C89 H89F 109.5 . . ?
H89A C89 H89F 56.3 . . ?
H89B C89 H89F 56.3 . . ?
H89C C89 H89F 141.1 . . ?
H89D C89 H89F 109.5 . . ?
H89E C89 H89F 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C90 H90D 109.5 . . ?
H90A C90 H90D 141.1 . . ?
H90B C90 H90D 56.3 . . ?
H90C C90 H90D 56.3 . . ?
C88 C90 H90E 109.5 . . ?
H90A C90 H90E 56.3 . . ?
H90B C90 H90E 141.1 . . ?
H90C C90 H90E 56.3 . . ?
H90D C90 H90E 109.5 . . ?
C88 C90 H90F 109.5 . . ?
H90A C90 H90F 56.3 . . ?
H90B C90 H90F 56.3 . . ?
H90C C90 H90F 141.1 . . ?
H90D C90 H90F 109.5 . . ?
H90E C90 H90F 109.5 . . ?
C90A C88A C89A 103.9(5) . . ?
C90A C88A C84 110.5(5) . . ?
C89A C88A C84 116.2(6) . . ?
C90A C88A H88A 108.6 . . ?
C89A C88A H88A 108.6 . . ?
C84 C88A H88A 108.6 . . ?
C88A C89A H89G 109.5 . . ?
C88A C89A H89H 109.5 . . ?
H89G C89A H89H 109.5 . . ?
C88A C89A H89I 109.5 . . ?
H89G C89A H89I 109.5 . . ?
H89H C89A H89I 109.5 . . ?
C88A C89A H89J 109.5 . . ?
H89G C89A H89J 141.1 . . ?
H89H C89A H89J 56.3 . . ?
H89I C89A H89J 56.3 . . ?
C88A C89A H89K 109.5 . . ?
H89G C89A H89K 56.3 . . ?
H89H C89A H89K 141.1 . . ?
H89I C89A H89K 56.3 . . ?
H89J C89A H89K 109.5 . . ?
C88A C89A H89L 109.5 . . ?
H89G C89A H89L 56.3 . . ?
H89H C89A H89L 56.3 . . ?
H89I C89A H89L 141.1 . . ?
H89J C89A H89L 109.5 . . ?
H89K C89A H89L 109.5 . . ?
C88A C90A H90G 109.5 . . ?
C88A C90A H90H 109.5 . . ?
H90G C90A H90H 109.5 . . ?
C88A C90A H90I 109.5 . . ?
H90G C90A H90I 109.5 . . ?
H90H C90A H90I 109.5 . . ?
C88A C90A H90J 109.5 . . ?
H90G C90A H90J 141.1 . . ?
H90H C90A H90J 56.3 . . ?
H90I C90A H90J 56.3 . . ?
C88A C90A H90K 109.5 . . ?
H90G C90A H90K 56.3 . . ?
H90H C90A H90K 141.1 . . ?
H90I C90A H90K 56.3 . . ?
H90J C90A H90K 109.5 . . ?
C88A C90A H90L 109.5 . . ?
H90G C90A H90L 56.3 . . ?
H90H C90A H90L 56.3 . . ?
H90I C90A H90L 141.1 . . ?
H90J C90A H90L 109.5 . . ?
H90K C90A H90L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 -2.4(4) . . . . ?
N1 C2 C3 C4 177.1(3) . . . . ?
C7 C2 C3 C8 177.2(3) . . . . ?
N1 C2 C3 C8 -3.3(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C8 C3 C4 C5 -179.5(3) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C5 C6 C7 C11 -179.3(3) . . . . ?
C3 C2 C7 C6 2.5(4) . . . . ?
N1 C2 C7 C6 -177.0(2) . . . . ?
C3 C2 C7 C11 -178.7(3) . . . . ?
N1 C2 C7 C11 1.8(4) . . . . ?
C2 C3 C8 C10 115.5(3) . . . . ?
C4 C3 C8 C10 -65.0(4) . . . . ?
C2 C3 C8 C9 -119.5(3) . . . . ?
C4 C3 C8 C9 60.0(4) . . . . ?
C6 C7 C11 C12 -40.6(4) . . . . ?
C2 C7 C11 C12 140.7(3) . . . . ?
C6 C7 C11 C13 83.4(3) . . . . ?
C2 C7 C11 C13 -95.3(3) . . . . ?
C20 C15 C16 C17 5.7(5) . . . . ?
N2 C15 C16 C17 -180.0(3) . . . . ?
C20 C15 C16 C21 -172.7(3) . . . . ?
N2 C15 C16 C21 1.7(5) . . . . ?
C15 C16 C17 C18 -2.1(5) . . . . ?
C21 C16 C17 C18 176.3(3) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C17 C18 C19 C20 2.2(5) . . . . ?
C18 C19 C20 C15 1.2(5) . . . . ?
C18 C19 C20 C24 179.9(3) . . . . ?
C16 C15 C20 C19 -5.3(5) . . . . ?
N2 C15 C20 C19 -179.8(3) . . . . ?
C16 C15 C20 C24 176.0(3) . . . . ?
N2 C15 C20 C24 1.5(4) . . . . ?
C17 C16 C21 C23 65.0(4) . . . . ?
C15 C16 C21 C23 -116.7(4) . . . . ?
C17 C16 C21 C22 -60.3(4) . . . . ?
C15 C16 C21 C22 118.0(4) . . . . ?
C19 C20 C24 C26 -81.2(4) . . . . ?
C15 C20 C24 C26 97.4(4) . . . . ?
C19 C20 C24 C25 44.8(5) . . . . ?
C15 C20 C24 C25 -136.5(3) . . . . ?
C33 C28 C29 C30 -1.1(4) . . . . ?
N3 C28 C29 C30 177.1(3) . . . . ?
C33 C28 C29 C34 -179.7(3) . . . . ?
N3 C28 C29 C34 -1.5(4) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C34 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C31 C32 C33 -1.3(5) . . . . ?
C31 C32 C33 C28 1.4(5) . . . . ?
C31 C32 C33 C37 -176.3(3) . . . . ?
C29 C28 C33 C32 -0.1(5) . . . . ?
N3 C28 C33 C32 -178.3(3) . . . . ?
C29 C28 C33 C37 177.5(3) . . . . ?
N3 C28 C33 C37 -0.6(5) . . . . ?
C30 C29 C34 C35 -78.7(4) . . . . ?
C28 C29 C34 C35 99.8(3) . . . . ?
C30 C29 C34 C36 44.3(4) . . . . ?
C28 C29 C34 C36 -137.2(3) . . . . ?
C32 C33 C37 C39 -55.8(5) . . . . ?
C28 C33 C37 C39 126.6(3) . . . . ?
C32 C33 C37 C38 65.7(4) . . . . ?
C28 C33 C37 C38 -111.9(4) . . . . ?
C46 C41 C42 C43 -3.5(4) . . . . ?
N4 C41 C42 C43 170.5(3) . . . . ?
C46 C41 C42 C47 176.7(3) . . . . ?
N4 C41 C42 C47 -9.3(4) . . . . ?
C41 C42 C43 C44 1.1(5) . . . . ?
C47 C42 C43 C44 -179.1(3) . . . . ?
C42 C43 C44 C45 1.5(5) . . . . ?
C43 C44 C45 C46 -1.7(5) . . . . ?
C44 C45 C46 C41 -0.6(5) . . . . ?
C44 C45 C46 C50 -178.1(3) . . . . ?
C42 C41 C46 C45 3.3(4) . . . . ?
N4 C41 C46 C45 -170.7(3) . . . . ?
C42 C41 C46 C50 -179.3(3) . . . . ?
N4 C41 C46 C50 6.8(4) . . . . ?
C43 C42 C47 C49 -20.2(4) . . . . ?
C41 C42 C47 C49 159.6(3) . . . . ?
C43 C42 C47 C48 103.4(3) . . . . ?
C41 C42 C47 C48 -76.8(4) . . . . ?
C45 C46 C50 C51 -48.7(4) . . . . ?
C41 C46 C50 C51 133.9(3) . . . . ?
C45 C46 C50 C52 74.1(4) . . . . ?
C41 C46 C50 C52 -103.3(3) . . . . ?
C59 C54 C55 C56 1.4(4) . . . . ?
N5 C54 C55 C56 179.3(2) . . . . ?
C59 C54 C55 C60 -180.0(3) . . . . ?
N5 C54 C55 C60 -2.0(4) . . . . ?
C54 C55 C56 C57 -0.5(4) . . . . ?
C60 C55 C56 C57 -179.1(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C57 C58 C59 -0.1(5) . . . . ?
C57 C58 C59 C54 0.9(4) . . . . ?
C57 C58 C59 C63 -178.7(3) . . . . ?
C55 C54 C59 C58 -1.6(4) . . . . ?
N5 C54 C59 C58 -179.5(2) . . . . ?
C55 C54 C59 C63 178.0(3) . . . . ?
N5 C54 C59 C63 0.1(4) . . . . ?
C54 C55 C60 C61 147.3(3) . . . . ?
C56 C55 C60 C61 -34.1(4) . . . . ?
C54 C55 C60 C62 -88.9(3) . . . . ?
C56 C55 C60 C62 89.8(3) . . . . ?
C58 C59 C63 C64 -64.6(4) . . . . ?
C54 C59 C63 C64 115.7(3) . . . . ?
C58 C59 C63 C65 59.1(4) . . . . ?
C54 C59 C63 C65 -120.5(3) . . . . ?
C72 C67 C68 C69 -2.0(4) . . . . ?
N6 C67 C68 C69 -175.5(3) . . . . ?
C72 C67 C68 C73 -179.7(3) . . . . ?
N6 C67 C68 C73 6.8(4) . . . . ?
C67 C68 C69 C70 2.1(5) . . . . ?
C73 C68 C69 C70 179.8(3) . . . . ?
C68 C69 C70 C71 -1.6(5) . . . . ?
C69 C70 C71 C72 0.7(6) . . . . ?
C68 C67 C72 C71 1.2(4) . . . . ?
N6 C67 C72 C71 174.6(3) . . . . ?
C68 C67 C72 C76 -178.9(3) . . . . ?
N6 C67 C72 C76 -5.6(4) . . . . ?
C70 C71 C72 C67 -0.6(5) . . . . ?
C70 C71 C72 C76 179.6(3) . . . . ?
C69 C68 C73 C74 -86.3(4) . . . . ?
C67 C68 C73 C74 91.3(4) . . . . ?
C69 C68 C73 C75 38.7(4) . . . . ?
C67 C68 C73 C75 -143.7(3) . . . . ?
C67 C72 C76 C78 -97.9(4) . . . . ?
C71 C72 C76 C78 82.0(4) . . . . ?
C67 C72 C76 C77 138.9(3) . . . . ?
C71 C72 C76 C77 -41.2(4) . . . . ?
C84 C79 C80 C81 -5.3(5) . . . . ?
N7 C79 C80 C81 172.6(3) . . . . ?
C84 C79 C80 C85 172.6(3) . . . . ?
N7 C79 C80 C85 -9.6(4) . . . . ?
C79 C80 C81 C82 1.9(5) . . . . ?
C85 C80 C81 C82 -175.9(3) . . . . ?
C80 C81 C82 C83 1.8(6) . . . . ?
C81 C82 C83 C84 -2.4(6) . . . . ?
C82 C83 C84 C79 -0.9(6) . . . . ?
C82 C83 C84 C88 -159.3(6) . . . . ?
C82 C83 C84 C88A 169.0(5) . . . . ?
C80 C79 C84 C83 4.7(5) . . . . ?
N7 C79 C84 C83 -173.1(3) . . . . ?
C80 C79 C84 C88 162.3(5) . . . . ?
N7 C79 C84 C88 -15.5(6) . . . . ?
C80 C79 C84 C88A -165.1(5) . . . . ?
N7 C79 C84 C88A 17.0(6) . . . . ?
C81 C80 C85 C86 -54.6(4) . . . . ?
C79 C80 C85 C86 127.7(3) . . . . ?
C81 C80 C85 C87 68.9(4) . . . . ?
C79 C80 C85 C87 -108.9(3) . . . . ?
C97 C92 C93 C94 0.8(4) . . . . ?
N8 C92 C93 C94 -174.1(3) . . . . ?
C97 C92 C93 C98 -177.3(3) . . . . ?
N8 C92 C93 C98 7.9(4) . . . . ?
C92 C93 C94 C95 0.6(5) . . . . ?
C98 C93 C94 C95 178.7(3) . . . . ?
C93 C94 C95 C96 -1.9(5) . . . . ?
C94 C95 C96 C97 1.8(5) . . . . ?
C95 C96 C97 C92 -0.4(5) . . . . ?
C95 C96 C97 C101 -179.4(3) . . . . ?
C93 C92 C97 C96 -0.9(5) . . . . ?
N8 C92 C97 C96 174.0(3) . . . . ?
C93 C92 C97 C101 178.1(3) . . . . ?
N8 C92 C97 C101 -7.1(4) . . . . ?
C94 C93 C98 C100 41.9(4) . . . . ?
C92 C93 C98 C100 -140.1(3) . . . . ?
C94 C93 C98 C99 -80.0(4) . . . . ?
C92 C93 C98 C99 98.0(3) . . . . ?
C96 C97 C101 C102 60.2(4) . . . . ?
C92 C97 C101 C102 -118.8(3) . . . . ?
C96 C97 C101 C103 -64.2(4) . . . . ?
C92 C97 C101 C103 116.8(3) . . . . ?
O7 C104 C105 C106 -9.5(4) . . . . ?
C104 C105 C106 C107 25.9(4) . . . . ?
C105 C106 C107 O7 -33.1(4) . . . . ?
C114 C109 C110 C111 3.3(5) . . . . ?
N9 C109 C110 C111 -175.9(3) . . . . ?
C114 C109 C110 C115 -176.2(3) . . . . ?
N9 C109 C110 C115 4.7(5) . . . . ?
C109 C110 C111 C112 -0.1(5) . . . . ?
C115 C110 C111 C112 179.4(3) . . . . ?
C110 C111 C112 C113 -2.7(6) . . . . ?
C111 C112 C113 C114 2.4(7) . . . . ?
C110 C109 C114 C113 -3.5(5) . . . . ?
N9 C109 C114 C113 175.7(3) . . . . ?
C110 C109 C114 C118 177.1(4) . . . . ?
N9 C109 C114 C118 -3.8(5) . . . . ?
C112 C113 C114 C109 0.6(6) . . . . ?
C112 C113 C114 C118 -180.0(4) . . . . ?
C109 C110 C115 C117 135.7(4) . . . . ?
C111 C110 C115 C117 -43.7(5) . . . . ?
C109 C110 C115 C116 -99.0(4) . . . . ?
C111 C110 C115 C116 81.6(4) . . . . ?
C109 C114 C118 C120 112.4(5) . . . . ?
C113 C114 C118 C120 -67.0(5) . . . . ?
C109 C114 C118 C119 -120.4(5) . . . . ?
C113 C114 C118 C119 60.2(6) . . . . ?
C127 C122 C123 C124 -3.9(4) . . . . ?
N10 C122 C123 C124 -179.9(3) . . . . ?
C127 C122 C123 C128 178.7(3) . . . . ?
N10 C122 C123 C128 2.7(4) . . . . ?
C122 C123 C124 C125 2.1(5) . . . . ?
C128 C123 C124 C125 179.4(3) . . . . ?
C123 C124 C125 C126 0.2(5) . . . . ?
C124 C125 C126 C127 -0.8(5) . . . . ?
C125 C126 C127 C122 -1.0(5) . . . . ?
C125 C126 C127 C131 176.8(3) . . . . ?
C123 C122 C127 C126 3.3(5) . . . . ?
N10 C122 C127 C126 179.2(3) . . . . ?
C123 C122 C127 C131 -174.4(3) . . . . ?
N10 C122 C127 C131 1.5(5) . . . . ?
C124 C123 C128 C130 39.4(4) . . . . ?
C122 C123 C128 C130 -143.3(3) . . . . ?
C124 C123 C128 C129 -85.1(4) . . . . ?
C122 C123 C128 C129 92.2(3) . . . . ?
C126 C127 C131 C132 63.5(4) . . . . ?
C122 C127 C131 C132 -118.9(4) . . . . ?
C126 C127 C131 C133 -60.7(5) . . . . ?
C122 C127 C131 C133 117.0(4) . . . . ?
C140 C135 C136 C137 1.2(4) . . . . ?
N11 C135 C136 C137 178.6(2) . . . . ?
C140 C135 C136 C141 177.8(3) . . . . ?
N11 C135 C136 C141 -4.8(4) . . . . ?
C135 C136 C137 C138 -0.6(4) . . . . ?
C141 C136 C137 C138 -177.2(3) . . . . ?
C136 C137 C138 C139 0.0(5) . . . . ?
C137 C138 C139 C140 0.0(5) . . . . ?
C136 C135 C140 C139 -1.2(4) . . . . ?
N11 C135 C140 C139 -178.6(2) . . . . ?
C136 C135 C140 C144 179.8(3) . . . . ?
N11 C135 C140 C144 2.5(4) . . . . ?
C138 C139 C140 C135 0.6(4) . . . . ?
C138 C139 C140 C144 179.6(3) . . . . ?
C137 C136 C141 C142 92.8(3) . . . . ?
C135 C136 C141 C142 -83.6(4) . . . . ?
C137 C136 C141 C143 -31.8(4) . . . . ?
C135 C136 C141 C143 151.7(3) . . . . ?
C135 C140 C144 C145 118.6(3) . . . . ?
C139 C140 C144 C145 -60.3(4) . . . . ?
C135 C140 C144 C146 -116.1(3) . . . . ?
C139 C140 C144 C146 64.9(4) . . . . ?
C153 C148 C149 C150 -2.0(4) . . . . ?
N12 C148 C149 C150 172.1(3) . . . . ?
C153 C148 C149 C154 175.5(3) . . . . ?
N12 C148 C149 C154 -10.3(4) . . . . ?
C148 C149 C150 C151 1.5(5) . . . . ?
C154 C149 C150 C151 -176.1(3) . . . . ?
C149 C150 C151 C152 0.3(6) . . . . ?
C150 C151 C152 C153 -1.7(6) . . . . ?
C151 C152 C153 C148 1.2(5) . . . . ?
C151 C152 C153 C157 177.0(3) . . . . ?
C149 C148 C153 C152 0.7(4) . . . . ?
N12 C148 C153 C152 -173.7(3) . . . . ?
C149 C148 C153 C157 -175.2(3) . . . . ?
N12 C148 C153 C157 10.4(4) . . . . ?
C148 C149 C154 C155 136.1(3) . . . . ?
C150 C149 C154 C155 -46.3(4) . . . . ?
C148 C149 C154 C156 -100.6(4) . . . . ?
C150 C149 C154 C156 77.0(4) . . . . ?
C152 C153 C157 C158 34.4(4) . . . . ?
C148 C153 C157 C158 -149.8(3) . . . . ?
C152 C153 C157 C159 -89.9(3) . . . . ?
C148 C153 C157 C159 85.9(3) . . . . ?
C166 C161 C162 C163 1.6(4) . . . . ?
N13 C161 C162 C163 -177.6(3) . . . . ?
C166 C161 C162 C167 -179.8(3) . . . . ?
N13 C161 C162 C167 0.9(4) . . . . ?
C161 C162 C163 C164 0.3(5) . . . . ?
C167 C162 C163 C164 -178.3(3) . . . . ?
C162 C163 C164 C165 -1.0(5) . . . . ?
C163 C164 C165 C166 -0.1(5) . . . . ?
C164 C165 C166 C161 1.9(5) . . . . ?
C164 C165 C166 C170 -177.7(3) . . . . ?
C162 C161 C166 C165 -2.7(4) . . . . ?
N13 C161 C166 C165 176.5(3) . . . . ?
C162 C161 C166 C170 176.9(3) . . . . ?
N13 C161 C166 C170 -3.8(4) . . . . ?
C163 C162 C167 C168 -33.5(4) . . . . ?
C161 C162 C167 C168 148.0(3) . . . . ?
C163 C162 C167 C169 90.6(4) . . . . ?
C161 C162 C167 C169 -87.9(4) . . . . ?
C165 C166 C170 C172 -61.3(4) . . . . ?
C161 C166 C170 C172 119.1(3) . . . . ?
C165 C166 C170 C171 63.4(4) . . . . ?
C161 C166 C170 C171 -116.2(3) . . . . ?
C180 C175 C176 C177 3.6(4) . . . . ?
N14 C175 C176 C177 179.6(3) . . . . ?
C180 C175 C176 C181 -173.8(3) . . . . ?
N14 C175 C176 C181 2.2(4) . . . . ?
C175 C176 C177 C178 -0.7(4) . . . . ?
C181 C176 C177 C178 176.8(3) . . . . ?
C176 C177 C178 C179 -1.9(5) . . . . ?
C177 C178 C179 C180 1.7(5) . . . . ?
C178 C179 C180 C175 1.1(5) . . . . ?
C178 C179 C180 C184 179.5(3) . . . . ?
C176 C175 C180 C179 -3.8(4) . . . . ?
N14 C175 C180 C179 -179.9(3) . . . . ?
C176 C175 C180 C184 177.9(3) . . . . ?
N14 C175 C180 C184 1.7(4) . . . . ?
C177 C176 C181 C182 -64.4(5) . . . . ?
C175 C176 C181 C182 113.0(4) . . . . ?
C177 C176 C181 C183 60.0(4) . . . . ?
C175 C176 C181 C183 -122.6(4) . . . . ?
C179 C180 C184 C185 -78.3(4) . . . . ?
C175 C180 C184 C185 100.0(3) . . . . ?
C179 C180 C184 C186 44.4(4) . . . . ?
C175 C180 C184 C186 -137.3(3) . . . . ?
C192 C187 C188 C189 -2.9(4) . . . . ?
N15 C187 C188 C189 175.3(3) . . . . ?
C192 C187 C188 C193 174.9(3) . . . . ?
N15 C187 C188 C193 -6.9(4) . . . . ?
C187 C188 C189 C190 1.9(5) . . . . ?
C193 C188 C189 C190 -176.0(3) . . . . ?
C188 C189 C190 C191 1.5(5) . . . . ?
C189 C190 C191 C192 -3.9(5) . . . . ?
C190 C191 C192 C187 2.8(5) . . . . ?
C190 C191 C192 C196 -176.1(3) . . . . ?
C188 C187 C192 C191 0.6(4) . . . . ?
N15 C187 C192 C191 -177.6(3) . . . . ?
C188 C187 C192 C196 179.5(3) . . . . ?
N15 C187 C192 C196 1.2(4) . . . . ?
C189 C188 C193 C195 -46.5(4) . . . . ?
C187 C188 C193 C195 135.7(3) . . . . ?
C189 C188 C193 C194 76.5(4) . . . . ?
C187 C188 C193 C194 -101.2(3) . . . . ?
C191 C192 C196 C197 -66.0(4) . . . . ?
C187 C192 C196 C197 115.2(4) . . . . ?
C191 C192 C196 C198 57.8(4) . . . . ?
C187 C192 C196 C198 -121.1(3) . . . . ?
C205 C200 C201 C202 0.2(4) . . . . ?
N16 C200 C201 C202 -176.9(3) . . . . ?
C205 C200 C201 C206 -179.0(3) . . . . ?
N16 C200 C201 C206 3.9(4) . . . . ?
C200 C201 C202 C203 0.4(4) . . . . ?
C206 C201 C202 C203 179.6(3) . . . . ?
C201 C202 C203 C204 -0.6(5) . . . . ?
C202 C203 C204 C205 0.1(5) . . . . ?
C203 C204 C205 C200 0.5(5) . . . . ?
C203 C204 C205 C209 -175.4(3) . . . . ?
C201 C200 C205 C204 -0.6(4) . . . . ?
N16 C200 C205 C204 176.5(3) . . . . ?
C201 C200 C205 C209 175.1(3) . . . . ?
N16 C200 C205 C209 -7.8(4) . . . . ?
C202 C201 C206 C207 -70.2(4) . . . . ?
C200 C201 C206 C207 109.0(3) . . . . ?
C202 C201 C206 C208 52.0(4) . . . . ?
C200 C201 C206 C208 -128.8(3) . . . . ?
C204 C205 C209 C210 -55.6(4) . . . . ?
C200 C205 C209 C210 128.7(3) . . . . ?
C204 C205 C209 C211 68.2(4) . . . . ?
C200 C205 C209 C211 -107.5(3) . . . . ?
O14 C213 C214 C215 -38.0(3) . . . . ?
C213 C214 C215 C216 36.2(4) . . . . ?
C214 C215 C216 O14 -21.3(4) . . . . ?
C223 C218 C219 C220 -1.1(6) . . . . ?
C217 C218 C219 C220 179.0(4) . . . . ?
C218 C219 C220 C221 1.6(7) . . . . ?
C219 C220 C221 C222 -1.2(7) . . . . ?
C220 C221 C222 C223 0.4(6) . . . . ?
C221 C222 C223 C218 0.1(6) . . . . ?
C219 C218 C223 C222 0.2(6) . . . . ?
C217 C218 C223 C222 -179.9(4) . . . . ?
N2 C14 N1 C1 175.1(3) . . . . ?
N2 C14 N1 C2 -2.8(4) . . . . ?
O2 C1 N1 C14 -176.2(2) . . . . ?
O1 C1 N1 C14 4.1(4) . . . . ?
O2 C1 N1 C2 1.7(4) . . . . ?
O1 C1 N1 C2 -178.0(2) . . . . ?
C3 C2 N1 C14 89.1(3) . . . . ?
C7 C2 N1 C14 -91.4(3) . . . . ?
C3 C2 N1 C1 -88.8(3) . . . . ?
C7 C2 N1 C1 90.7(3) . . . . ?
N1 C14 N2 C15 178.9(2) . . . . ?
C20 C15 N2 C14 -109.7(3) . . . . ?
C16 C15 N2 C14 75.8(4) . . . . ?
N4 C40 N3 C27 173.4(2) . . . . ?
N4 C40 N3 C28 -3.8(4) . . . . ?
O4 C27 N3 C40 176.3(2) . . . . ?
O3 C27 N3 C40 -4.2(4) . . . . ?
O4 C27 N3 C28 -6.5(4) . . . . ?
O3 C27 N3 C28 172.9(2) . . . . ?
C33 C28 N3 C40 -94.4(3) . . . . ?
C29 C28 N3 C40 87.3(3) . . . . ?
C33 C28 N3 C27 88.4(3) . . . . ?
C29 C28 N3 C27 -89.8(3) . . . . ?
N3 C40 N4 C41 179.3(2) . . . . ?
C46 C41 N4 C40 -85.9(3) . . . . ?
C42 C41 N4 C40 100.1(3) . . . . ?
O5 C53 N5 C66 -178.8(2) . . . . ?
O6 C53 N5 C66 0.4(4) . . . . ?
O5 C53 N5 C54 -1.9(4) . . . . ?
O6 C53 N5 C54 177.3(2) . . . . ?
N6 C66 N5 C53 173.6(3) . . . . ?
N6 C66 N5 C54 -3.4(4) . . . . ?
C55 C54 N5 C53 100.1(3) . . . . ?
C59 C54 N5 C53 -81.9(3) . . . . ?
C55 C54 N5 C66 -83.0(3) . . . . ?
C59 C54 N5 C66 95.0(3) . . . . ?
N5 C66 N6 C67 179.2(3) . . . . ?
C72 C67 N6 C66 80.0(4) . . . . ?
C68 C67 N6 C66 -106.4(3) . . . . ?
N8 C91 N7 C79 -175.0(3) . . . . ?
N8 C91 N7 Fe1 13.9(4) . . . . ?
C80 C79 N7 C91 -78.4(3) . . . . ?
C84 C79 N7 C91 99.4(3) . . . . ?
C80 C79 N7 Fe1 93.7(3) . . . . ?
C84 C79 N7 Fe1 -88.5(3) . . . . ?
N7 C91 N8 C92 -179.3(3) . . . . ?
N7 C91 N8 Fe2 6.0(4) . . . . ?
C97 C92 N8 C91 100.2(3) . . . . ?
C93 C92 N8 C91 -84.9(3) . . . . ?
C97 C92 N8 Fe2 -84.2(3) . . . . ?
C93 C92 N8 Fe2 90.7(3) . . . . ?
N10 C121 N9 C108 173.0(3) . . . . ?
N10 C121 N9 C109 -4.8(5) . . . . ?
O8 C108 N9 C121 -175.4(3) . . . . ?
O9 C108 N9 C121 4.5(4) . . . . ?
O8 C108 N9 C109 2.4(4) . . . . ?
O9 C108 N9 C109 -177.7(3) . . . . ?
C110 C109 N9 C121 -90.9(4) . . . . ?
C114 C109 N9 C121 89.9(4) . . . . ?
C110 C109 N9 C108 91.3(3) . . . . ?
C114 C109 N9 C108 -87.9(4) . . . . ?
N9 C121 N10 C122 -179.9(3) . . . . ?
C127 C122 N10 C121 72.5(4) . . . . ?
C123 C122 N10 C121 -111.5(3) . . . . ?
O10 C134 N11 C147 -175.7(2) . . . . ?
O11 C134 N11 C147 2.7(4) . . . . ?
O10 C134 N11 C135 -4.9(4) . . . . ?
O11 C134 N11 C135 173.5(2) . . . . ?
N12 C147 N11 C134 168.2(3) . . . . ?
N12 C147 N11 C135 -2.8(4) . . . . ?
C140 C135 N11 C134 -76.4(3) . . . . ?
C136 C135 N11 C134 106.2(3) . . . . ?
C140 C135 N11 C147 94.3(3) . . . . ?
C136 C135 N11 C147 -83.1(3) . . . . ?
N11 C147 N12 C148 -177.0(2) . . . . ?
C149 C148 N12 C147 71.3(4) . . . . ?
C153 C148 N12 C147 -114.3(3) . . . . ?
O12 C160 N13 C174 3.6(4) . . . . ?
O13 C160 N13 C174 -175.9(2) . . . . ?
O12 C160 N13 C161 177.2(2) . . . . ?
O13 C160 N13 C161 -2.2(3) . . . . ?
N14 C174 N13 C160 177.3(2) . . . . ?
N14 C174 N13 C161 3.6(4) . . . . ?
C166 C161 N13 C160 -77.2(3) . . . . ?
C162 C161 N13 C160 102.0(3) . . . . ?
C166 C161 N13 C174 96.5(3) . . . . ?
C162 C161 N13 C174 -84.3(3) . . . . ?
N13 C174 N14 C175 -178.6(2) . . . . ?
C180 C175 N14 C174 -116.5(3) . . . . ?
C176 C175 N14 C174 67.3(4) . . . . ?
N16 C199 N15 C187 -172.7(3) . . . . ?
N16 C199 N15 Fe3 12.5(4) . . . . ?
C188 C187 N15 C199 -78.8(3) . . . . ?
C192 C187 N15 C199 99.5(3) . . . . ?
C188 C187 N15 Fe3 96.7(3) . . . . ?
C192 C187 N15 Fe3 -85.0(3) . . . . ?
N15 C199 N16 C200 -175.0(3) . . . . ?
N15 C199 N16 Fe4 9.3(4) . . . . ?
C201 C200 N16 C199 -85.7(3) . . . . ?
C205 C200 N16 C199 97.1(3) . . . . ?
C201 C200 N16 Fe4 90.6(3) . . . . ?
C205 C200 N16 Fe4 -86.5(3) . . . . ?
O2 C1 O1 Fe1 -5.6(3) . . . . ?
N1 C1 O1 Fe1 174.2(2) . . . . ?
O1 C1 O2 Fe1 5.1(3) . . . . ?
N1 C1 O2 Fe1 -174.7(2) . . . . ?
O4 C27 O3 Fe1 -10.1(4) . . . . ?
N3 C27 O3 Fe1 170.53(16) . . . . ?
O3 C27 O4 Fe2 20.1(4) . . . . ?
N3 C27 O4 Fe2 -160.52(18) . . . . ?
O6 C53 O5 Fe1 72.2(6) . . . . ?
N5 C53 O5 Fe1 -108.7(5) . . . . ?
O5 C53 O6 Fe2 -5.5(3) . . . . ?
N5 C53 O6 Fe2 175.4(2) . . . . ?
C106 C107 O7 C104 28.7(4) . . . . ?
C106 C107 O7 Fe2 -170.5(2) . . . . ?
C105 C104 O7 C107 -11.9(4) . . . . ?
C105 C104 O7 Fe2 -171.6(2) . . . . ?
O9 C108 O8 Fe3 4.5(3) . . . . ?
N9 C108 O8 Fe3 -175.6(3) . . . . ?
O8 C108 O9 Fe3 -4.9(3) . . . . ?
N9 C108 O9 Fe3 175.2(2) . . . . ?
O11 C134 O10 Fe3 71.9(6) . . . . ?
N11 C134 O10 Fe3 -109.8(5) . . . . ?
O10 C134 O11 Fe4 -7.5(3) . . . . ?
N11 C134 O11 Fe4 174.1(2) . . . . ?
O13 C160 O12 Fe3 -11.5(4) . . . . ?
N13 C160 O12 Fe3 169.06(16) . . . . ?
O12 C160 O13 Fe4 29.0(4) . . . . ?
N13 C160 O13 Fe4 -151.55(18) . . . . ?
C214 C213 O14 C216 25.7(3) . . . . ?
C214 C213 O14 Fe4 -122.0(2) . . . . ?
C215 C216 O14 C213 -2.4(4) . . . . ?
C215 C216 O14 Fe4 146.6(2) . . . . ?
C83 C84 C88 C90 19.4(11) . . . . ?
C79 C84 C88 C90 -138.3(7) . . . . ?
C83 C84 C88 C89 -95.0(6) . . . . ?
C79 C84 C88 C89 107.3(6) . . . . ?
C83 C84 C88A C90A 70.3(7) . . . . ?
C79 C84 C88A C90A -120.0(5) . . . . ?
C83 C84 C88A C89A -47.8(8) . . . . ?
C79 C84 C88A C89A 121.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 524 electrons were 
found in a volume of 3492Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C6H14], 1.5[C6H14] per Unit Cell 
which account for 500 electrons 
per unit cell.
;
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 0.342 0.059 0.540 261.9 51.7 '1 C6H14'
2 -0.896 0.133 0.936 610.6 78.8 '1.5 C6H14'
3 -0.237 0.367 0.436 610.6 79.3 '1.5 C6H14'
4 -0.158 0.441 0.040 261.9 51.5 '1 C6H14'
5 0.158 0.559 -0.040 261.9 51.0 '1 C6H14'
6 -0.929 0.633 0.564 610.6 79.4 '1.5 C6H14'
7 0.380 0.867 0.064 610.6 80.0 '1.5 C6H14'
8 -0.342 0.941 0.460 261.9 50.8 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2



_refine_diff_density_max         0.824
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_comp6(2)
_database_code_depnum_ccdc_archive 'CCDC 2161493'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_comp62              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 23 Note
RESPONSE:  The unit cell is reasonable large and these low angle 
reflections are probably missing due to the beamstop.
;
# end Validation Reply Form

_audit_creation_date             2022-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C129 H176 Fe2 N10 O8, 2(C6 H14)'
_chemical_formula_sum            'C141 H204 Fe2 N10 O8'
_chemical_formula_weight         2278.94
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   21.550(5)
_cell_length_b                   29.745(5)
_cell_length_c                   22.858(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.430(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     14639(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50407
_cell_measurement_theta_min      2.5250
_cell_measurement_theta_max      28.0340

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale beige'
_exptl_absorpt_coefficient_mu    0.251
_exptl_crystal_density_diffrn    1.0340
_exptl_crystal_F_000             4948.6578
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            256608
_diffrn_reflns_theta_full        26.4998
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.41
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974

_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -27
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -18
_reflns_number_gt                22994
_reflns_number_total             30281
_reflns_threshold_expression     I>=2u(I)

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_computing_structure_refinement  
;
olex2.refine (Bourhis et al., 2015)
SHELXL (Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.)
;
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, 
Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H., 
(2015). Acta Cryst. A71, 59-75.
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H., 
J. Appl. Cryst. 42, 339-341.
;

_refine_diff_density_max         0.5997
_refine_diff_density_min         -0.6588
_refine_diff_density_rms         0.0757
_refine_ls_d_res_high            0.7964
_refine_ls_d_res_low             8.4507
_refine_ls_goodness_of_fit_ref   1.0676
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    312
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         30281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.0676
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+15.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1356
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C23(H23), C33(H33), C36(H36), C46(H46), C49(H49),
 C59(H59), C62(H62), C72(H72), C75(H75), C85(H85), C88(H88), C98(H98),
 C101(H101), C111(H111), C114(H114), C124(H124), C127(H127)
2.b Secondary CH2 refined with riding coordinates:
 C145(H14d,H14e), C146(H14f,H14g), C147(H14h,H14i), C148(H14j,H14k), C151(H15d,
 H15e), C152(H15f,H15g), C153(H15h,H15i), C154(H15j,H15k)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C16(H16), C17(H17), C18(H18), C29(H29),
 C30(H30), C31(H31), C39(H39), C42(H42), C43(H43), C44(H44), C55(H55), C56(H56),
  C57(H57), C65(H65), C68(H68), C69(H69), C70(H70), C81(H81), C82(H82),
 C83(H83), C91(H91), C94(H94), C95(H95), C96(H96), C107(H107), C108(H108),
 C109(H109), C117(H117), C120(H120), C121(H121), C122(H122), N2(H2)
2.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c), C38(H38a,
 H38b,H38c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C50(H50a,H50b,H50c),
 C51(H51a,H51b,H51c), C60(H60a,H60b,H60c), C61(H61a,H61b,H61c), C63(H63a,H63b,
 H63c), C64(H64a,H64b,H64c), C73(H73a,H73b,H73c), C74(H74a,H74b,H74c), C76(H76a,
 H76b,H76c), C77(H77a,H77b,H77c), C86(H86a,H86b,H86c), C87(H87a,H87b,H87c),
 C89(H89a,H89b,H89c), C90(H90a,H90b,H90c), C99(H99a,H99b,H99c), C100(H10a,H10b,
 H10c), C102(H10d,H10e,H10f), C103(H10g,H10h,H10i), C112(H11d,H11e,H11f),
 C113(H11g,H11h,H11i), C115(H11j,H11k,H11l), C116(H11m,H11n,H11o), C125(H12d,
 H12e,H12f), C126(H12g,H12h,H12i), C128(H12j,H12k,H12l), C129(H12m,H12n,H12o),
 C144(H14a,H14b,H14c), C149(H14l,H14m,H14n), C150(H15a,H15b,H15c), C155(H15l,
 H15m,H15n)
FREE comand was used to removed the connectivity bond Fe1-C104 from the list.
;
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_refinement_flags_posn
C1 C 0.57635(10) 0.11405(7) 0.18595(9) 0.0210(4) Uani 1.000000 .
C2 C 0.53781(11) 0.08270(7) 0.15586(10) 0.0262(5) Uani 1.000000 .
C3 C 0.47466(12) 0.08288(9) 0.16680(12) 0.0360(6) Uani 1.000000 .
H3 H 0.44769(12) 0.06219(9) 0.14683(12) 0.0432(7) Uiso 1.000000 R
C4 C 0.45075(12) 0.11280(9) 0.20637(13) 0.0402(6) Uani 1.000000 .
H4 H 0.40772(12) 0.11212(9) 0.21382(13) 0.0483(8) Uiso 1.000000 R
C5 C 0.48888(11) 0.14352(9) 0.23501(12) 0.0332(6) Uani 1.000000 .
H5 H 0.47177(11) 0.16396(9) 0.26190(12) 0.0399(7) Uiso 1.000000 R
C6 C 0.55223(11) 0.14512(8) 0.22517(10) 0.0254(5) Uani 1.000000 .
C7 C 0.56259(11) 0.05179(8) 0.10903(10) 0.0289(5) Uani 1.000000 .
H7 H 0.60766(11) 0.04634(8) 0.11868(10) 0.0346(6) Uiso 1.000000 R
C8 C 0.55701(15) 0.07451(10) 0.04942(12) 0.0452(7) Uani 1.000000 .
H8a H 0.5734(9) 0.0545(3) 0.01972(19) 0.0677(11) Uiso 1.000000 GR
H8b H 0.51324(18) 0.0811(6) 0.0395(4) 0.0677(11) Uiso 1.000000 GR
H8c H 0.5808(8) 0.1026(4) 0.0506(3) 0.0677(11) Uiso 1.000000 GR
C9 C 0.53019(15) 0.00641(9) 0.10490(13) 0.0448(7) Uani 1.000000 .
H9a H 0.4871(3) 0.01062(11) 0.0905(8) 0.0672(11) Uiso 1.000000 GR
H9b H 0.5518(6) -0.0130(2) 0.0778(7) 0.0672(11) Uiso 1.000000 GR
H9c H 0.5308(8) -0.0076(3) 0.1437(2) 0.0672(11) Uiso 1.000000 GR
C10 C 0.59177(11) 0.18158(8) 0.25432(10) 0.0257(5) Uani 1.000000 .
H10 H 0.63627(11) 0.17510(8) 0.24686(10) 0.0308(6) Uiso 1.000000 R
C11 C 0.58450(12) 0.18277(9) 0.32065(11) 0.0349(6) Uani 1.000000 .
H11a H 0.5411(2) 0.1891(6) 0.32890(11) 0.0524(9) Uiso 1.000000 GR
H11b H 0.5966(8) 0.1536(2) 0.33755(15) 0.0524(9) Uiso 1.000000 GR
H11c H 0.6112(6) 0.2064(4) 0.33796(14) 0.0524(9) Uiso 1.000000 GR
C12 C 0.57476(12) 0.22696(8) 0.22620(11) 0.0303(5) Uani 1.000000 .
H12a H 0.5794(8) 0.22513(18) 0.18380(14) 0.0455(8) Uiso 1.000000 GR
H12b H 0.5316(3) 0.2344(3) 0.2342(6) 0.0455(8) Uiso 1.000000 GR
H12c H 0.6024(5) 0.25034(12) 0.2426(5) 0.0455(8) Uiso 1.000000 GR
C13 C 0.67819(10) 0.08700(7) 0.20343(9) 0.0209(4) Uani 1.000000 .
H13 H 0.72098(10) 0.08756(7) 0.19503(9) 0.0251(5) Uiso 1.000000 R
C14 C 0.70412(10) 0.02725(8) 0.27407(10) 0.0242(5) Uani 1.000000 .
C15 C 0.74763(11) 0.04454(8) 0.31543(10) 0.0269(5) Uani 1.000000 .
C16 C 0.79020(11) 0.01453(9) 0.34098(10) 0.0319(5) Uani 1.000000 .
H16 H 0.82134(11) 0.02542(9) 0.36804(10) 0.0383(7) Uiso 1.000000 R
C17 C 0.78816(12) -0.03085(9) 0.32781(11) 0.0342(6) Uani 1.000000 .
H17 H 0.81814(12) -0.05063(9) 0.34537(11) 0.0410(7) Uiso 1.000000 R
C18 C 0.74274(11) -0.04758(8) 0.28927(10) 0.0293(5) Uani 1.000000 .
H18 H 0.74055(11) -0.07900(8) 0.28201(10) 0.0352(6) Uiso 1.000000 R
C19 C 0.70017(11) -0.01893(8) 0.26094(10) 0.0257(5) Uani 1.000000 .
C20 C 0.65037(11) -0.03735(8) 0.21839(10) 0.0295(5) Uani 1.000000 .
H20 H 0.64570(11) -0.01596(8) 0.18474(10) 0.0354(6) Uiso 1.000000 R
C21 C 0.66638(14) -0.08358(9) 0.19395(12) 0.0391(6) Uani 1.000000 .
H21a H 0.7075(4) -0.08249(18) 0.1773(7) 0.0587(9) Uiso 1.000000 GR
H21b H 0.6665(9) -0.10588(14) 0.2255(2) 0.0587(9) Uiso 1.000000 GR
H21c H 0.6353(5) -0.0920(3) 0.1633(6) 0.0587(9) Uiso 1.000000 GR
C22 C 0.58782(12) -0.04006(9) 0.24773(12) 0.0355(6) Uani 1.000000 .
H22a H 0.5925(2) -0.0580(5) 0.2836(4) 0.0533(9) Uiso 1.000000 GR
H22b H 0.5739(4) -0.00969(10) 0.2575(7) 0.0533(9) Uiso 1.000000 GR
H22c H 0.5570(2) -0.0542(5) 0.2209(3) 0.0533(9) Uiso 1.000000 GR
C23 C 0.74508(12) 0.09289(8) 0.33721(11) 0.0334(6) Uani 1.000000 .
H23 H 0.73353(12) 0.11288(8) 0.30329(11) 0.0401(7) Uiso 1.000000 R
C24 C 0.80674(14) 0.10940(10) 0.36545(13) 0.0443(7) Uani 1.000000 .
H24a H 0.8162(5) 0.0924(5) 0.4015(5) 0.0664(10) Uiso 1.000000 GR
H24b H 0.8400(2) 0.1049(6) 0.3382(4) 0.0664(10) Uiso 1.000000 GR
H24c H 0.8034(3) 0.14145(19) 0.3748(8) 0.0664(10) Uiso 1.000000 GR
C25 C 0.69413(14) 0.09601(10) 0.38191(13) 0.0455(7) Uani 1.000000 .
H25a H 0.6543(2) 0.0869(7) 0.3633(3) 0.0682(10) Uiso 1.000000 GR
H25b H 0.7044(5) 0.0761(5) 0.4151(4) 0.0682(10) Uiso 1.000000 GR
H25c H 0.6911(7) 0.12704(17) 0.3959(7) 0.0682(10) Uiso 1.000000 GR
C26 C 0.78301(10) 0.12259(7) 0.05255(9) 0.0204(4) Uani 1.000000 .
C27 C 0.83646(10) 0.05909(8) 0.10170(9) 0.0240(5) Uani 1.000000 .
C28 C 0.86484(11) 0.07166(8) 0.15547(10) 0.0271(5) Uani 1.000000 .
C29 C 0.86767(12) 0.03898(9) 0.19955(10) 0.0325(6) Uani 1.000000 .
H29 H 0.88667(12) 0.04611(9) 0.23665(10) 0.0390(7) Uiso 1.000000 R
C30 C 0.84337(12) -0.00335(9) 0.19005(11) 0.0345(6) Uani 1.000000 .
H30 H 0.84607(12) -0.02504(9) 0.22055(11) 0.0414(7) Uiso 1.000000 R
C31 C 0.81516(11) -0.01460(8) 0.13678(11) 0.0311(5) Uani 1.000000 .
H31 H 0.79813(11) -0.04382(8) 0.13114(11) 0.0373(6) Uiso 1.000000 R
C32 C 0.81141(11) 0.01659(8) 0.09099(10) 0.0281(5) Uani 1.000000 .
C33 C 0.89047(11) 0.11841(8) 0.16758(10) 0.0290(5) Uani 1.000000 .
H33 H 0.89221(11) 0.13453(8) 0.12929(10) 0.0348(6) Uiso 1.000000 R
C34 C 0.84764(12) 0.14522(9) 0.20670(11) 0.0341(6) Uani 1.000000 .
H34a H 0.8062(2) 0.1474(5) 0.1876(4) 0.0512(8) Uiso 1.000000 GR
H34b H 0.8448(7) 0.1299(3) 0.2445(3) 0.0512(8) Uiso 1.000000 GR
H34c H 0.8646(4) 0.1755(2) 0.2130(6) 0.0512(8) Uiso 1.000000 GR
C35 C 0.95651(12) 0.11718(10) 0.19548(11) 0.0381(6) Uani 1.000000 .
H35a H 0.95550(17) 0.1039(6) 0.2347(3) 0.0572(9) Uiso 1.000000 GR
H35b H 0.9832(2) 0.0990(5) 0.1711(4) 0.0572(9) Uiso 1.000000 GR
H35c H 0.9730(3) 0.14784(11) 0.1985(7) 0.0572(9) Uiso 1.000000 GR
C36 C 0.77892(12) 0.00396(8) 0.03318(11) 0.0323(5) Uani 1.000000 .
H36 H 0.78801(12) 0.02810(8) 0.00432(11) 0.0388(7) Uiso 1.000000 R
C37 C 0.70868(13) 0.00258(10) 0.03910(13) 0.0455(7) Uani 1.000000 .
H37a H 0.69834(15) -0.0203(5) 0.0680(7) 0.0682(10) Uiso 1.000000 GR
H37b H 0.69414(18) 0.0320(2) 0.0519(9) 0.0682(10) Uiso 1.000000 GR
H37c H 0.68845(14) -0.0049(7) 0.0012(2) 0.0682(10) Uiso 1.000000 GR
C38 C 0.80275(15) -0.04047(9) 0.00876(12) 0.0433(7) Uani 1.000000 .
H38a H 0.84816(16) -0.0395(3) 0.0079(8) 0.0649(10) Uiso 1.000000 GR
H38b H 0.7903(8) -0.06533(11) 0.0338(5) 0.0649(10) Uiso 1.000000 GR
H38c H 0.7851(7) -0.0450(3) -0.0310(3) 0.0649(10) Uiso 1.000000 GR
C39 C 0.87952(11) 0.09627(8) 0.01604(9) 0.0241(5) Uani 1.000000 .
H39 H 0.87590(11) 0.11787(8) -0.01453(9) 0.0289(6) Uiso 1.000000 R
C40 C 0.97554(11) 0.08064(8) -0.01934(10) 0.0279(5) Uani 1.000000 .
C41 C 1.01797(11) 0.11496(9) -0.00587(11) 0.0326(6) Uani 1.000000 .
C42 C 1.06689(12) 0.12144(10) -0.04387(12) 0.0392(6) Uani 1.000000 .
H42 H 1.09641(12) 0.14461(10) -0.03600(12) 0.0471(8) Uiso 1.000000 R
C43 C 1.07235(13) 0.09447(10) -0.09239(12) 0.0438(7) Uani 1.000000 .
H43 H 1.10545(13) 0.09939(10) -0.11780(12) 0.0526(8) Uiso 1.000000 R
C44 C 1.03051(13) 0.06060(10) -0.10441(11) 0.0401(7) Uani 1.000000 .
H44 H 1.03545(13) 0.04203(10) -0.13770(11) 0.0481(8) Uiso 1.000000 R
C45 C 0.98061(12) 0.05300(8) -0.06831(10) 0.0325(6) Uani 1.000000 .
C46 C 1.01170(12) 0.14438(9) 0.04755(11) 0.0351(6) Uani 1.000000 .
H46 H 0.98740(12) 0.12688(9) 0.07610(11) 0.0421(7) Uiso 1.000000 R
C47 C 0.97445(13) 0.18681(9) 0.03245(13) 0.0399(6) Uani 1.000000 .
H47a H 0.9972(4) 0.2052(3) 0.0049(7) 0.0598(9) Uiso 1.000000 GR
H47b H 0.9340(4) 0.17840(9) 0.0145(8) 0.0598(9) Uiso 1.000000 GR
H47c H 0.9683(8) 0.2041(3) 0.06824(17) 0.0598(9) Uiso 1.000000 GR
C48 C 1.07376(13) 0.15676(10) 0.07867(13) 0.0466(7) Uani 1.000000 .
H48a H 1.0976(4) 0.12932(12) 0.0873(8) 0.0699(11) Uiso 1.000000 GR
H48b H 1.0974(4) 0.1763(6) 0.0533(4) 0.0699(11) Uiso 1.000000 GR
H48c H 1.06596(13) 0.1725(6) 0.1153(5) 0.0699(11) Uiso 1.000000 GR
C49 C 0.93259(13) 0.01679(9) -0.08141(11) 0.0380(6) Uani 1.000000 .
H49 H 0.91859(13) 0.00519(9) -0.04309(11) 0.0457(7) Uiso 1.000000 R
C50 C 0.87575(14) 0.03639(10) -0.11461(12) 0.0435(7) Uani 1.000000 .
H50a H 0.8579(6) 0.0605(5) -0.0913(4) 0.0652(10) Uiso 1.000000 GR
H50b H 0.8882(2) 0.0486(6) -0.1522(4) 0.0652(10) Uiso 1.000000 GR
H50c H 0.8447(4) 0.01269(18) -0.1216(8) 0.0652(10) Uiso 1.000000 GR
C51 C 0.95752(16) -0.02344(10) -0.11556(12) 0.0483(8) Uani 1.000000 .
H51a H 0.9664(9) -0.0139(2) -0.1554(3) 0.0724(11) Uiso 1.000000 GR
H51b H 0.9957(5) -0.0346(5) -0.0958(5) 0.0724(11) Uiso 1.000000 GR
H51c H 0.9263(4) -0.0474(3) -0.1173(8) 0.0724(11) Uiso 1.000000 GR
C52 C 0.64535(10) 0.20512(7) 0.00572(9) 0.0209(4) Uani 1.000000 .
C53 C 0.55674(11) 0.17636(8) -0.05464(10) 0.0259(5) Uani 1.000000 .
C54 C 0.49919(11) 0.18563(8) -0.03170(10) 0.0301(5) Uani 1.000000 .
C55 C 0.45190(12) 0.15421(9) -0.04120(12) 0.0368(6) Uani 1.000000 .
H55 H 0.41222(12) 0.15971(9) -0.02608(12) 0.0441(7) Uiso 1.000000 R
C56 C 0.46166(13) 0.11547(9) -0.07203(12) 0.0389(6) Uani 1.000000 .
H56 H 0.42898(13) 0.09426(9) -0.07762(12) 0.0467(8) Uiso 1.000000 R
C57 C 0.51886(13) 0.10717(9) -0.09499(11) 0.0358(6) Uani 1.000000 .
H57 H 0.52486(13) 0.08032(9) -0.11654(11) 0.0430(7) Uiso 1.000000 R
C58 C 0.56791(11) 0.13740(8) -0.08717(10) 0.0285(5) Uani 1.000000 .
C59 C 0.48712(11) 0.22721(9) 0.00420(12) 0.0370(6) Uani 1.000000 .
H59 H 0.52468(11) 0.24686(9) 0.00280(12) 0.0444(7) Uiso 1.000000 R
C60 C 0.43191(13) 0.25391(10) -0.02134(15) 0.0499(8) Uani 1.000000 .
H60a H 0.4386(5) 0.2608(6) -0.0625(3) 0.0748(11) Uiso 1.000000 GR
H60b H 0.3939(2) 0.2361(3) -0.0185(9) 0.0748(11) Uiso 1.000000 GR
H60c H 0.4278(6) 0.2820(4) 0.0006(6) 0.0748(11) Uiso 1.000000 GR
C61 C 0.47828(14) 0.21500(11) 0.06850(13) 0.0492(8) Uani 1.000000 .
H61a H 0.4416(6) 0.1957(6) 0.07125(16) 0.0739(11) Uiso 1.000000 GR
H61b H 0.5151(4) 0.1990(6) 0.0841(3) 0.0739(11) Uiso 1.000000 GR
H61c H 0.4725(10) 0.24252(12) 0.0912(2) 0.0739(11) Uiso 1.000000 GR
C62 C 0.63106(12) 0.12695(9) -0.11102(11) 0.0343(6) Uani 1.000000 .
H62 H 0.65401(12) 0.15598(9) -0.11448(11) 0.0412(7) Uiso 1.000000 R
C63 C 0.62676(16) 0.10511(10) -0.17185(12) 0.0482(7) Uani 1.000000 .
H63a H 0.6103(9) 0.0745(3) -0.16865(18) 0.0722(11) Uiso 1.000000 GR
H63b H 0.5991(8) 0.1229(4) -0.1979(3) 0.0722(11) Uiso 1.000000 GR
H63c H 0.6682(2) 0.1039(6) -0.1879(4) 0.0722(11) Uiso 1.000000 GR
C64 C 0.66913(13) 0.09660(10) -0.06901(12) 0.0409(6) Uani 1.000000 .
H64a H 0.6726(8) 0.1107(3) -0.0303(2) 0.0613(10) Uiso 1.000000 GR
H64b H 0.6484(5) 0.0674(2) -0.0660(7) 0.0613(10) Uiso 1.000000 GR
H64c H 0.7107(3) 0.0923(5) -0.0839(4) 0.0613(10) Uiso 1.000000 GR
C65 C 0.61869(10) 0.24068(8) -0.08672(9) 0.0240(5) Uani 1.000000 .
H65 H 0.65237(10) 0.26092(8) -0.08015(9) 0.0289(6) Uiso 1.000000 R
C66 C 0.59910(11) 0.27918(9) -0.17310(10) 0.0313(5) Uani 1.000000 .
C67 C 0.63433(11) 0.26852(9) -0.22166(10) 0.0340(6) Uani 1.000000 .
C68 C 0.64549(12) 0.30271(10) -0.26131(11) 0.0409(7) Uani 1.000000 .
H68 H 0.66965(12) 0.29643(10) -0.29414(11) 0.0491(8) Uiso 1.000000 R
C69 C 0.62251(13) 0.34529(11) -0.25426(12) 0.0443(7) Uani 1.000000 .
H69 H 0.63122(13) 0.36811(11) -0.28181(12) 0.0532(9) Uiso 1.000000 R
C70 C 0.58675(13) 0.35501(10) -0.20718(12) 0.0420(7) Uani 1.000000 .
H70 H 0.57069(13) 0.38451(10) -0.20279(12) 0.0504(8) Uiso 1.000000 R
C71 C 0.57391(11) 0.32207(9) -0.16599(11) 0.0349(6) Uani 1.000000 .
C72 C 0.65938(12) 0.22131(10) -0.22903(11) 0.0367(6) Uani 1.000000 .
H72 H 0.63002(12) 0.20031(10) -0.21013(11) 0.0441(7) Uiso 1.000000 R
C73 C 0.72294(12) 0.21567(10) -0.19723(12) 0.0395(6) Uani 1.000000 .
H73a H 0.7529(2) 0.2360(5) -0.2144(6) 0.0592(9) Uiso 1.000000 GR
H73b H 0.7195(2) 0.2228(6) -0.1556(2) 0.0592(9) Uiso 1.000000 GR
H73c H 0.7370(4) 0.18455(19) -0.2013(7) 0.0592(9) Uiso 1.000000 GR
C74 C 0.66281(16) 0.20695(12) -0.29302(12) 0.0546(8) Uani 1.000000 .
H74a H 0.6226(4) 0.2123(7) -0.3135(3) 0.0818(12) Uiso 1.000000 GR
H74b H 0.6950(7) 0.2245(6) -0.3117(3) 0.0818(12) Uiso 1.000000 GR
H74c H 0.6730(10) 0.1749(2) -0.29487(13) 0.0818(12) Uiso 1.000000 GR
C75 C 0.53398(13) 0.33334(10) -0.11478(12) 0.0415(7) Uani 1.000000 .
H75 H 0.52801(13) 0.30489(10) -0.09241(12) 0.0498(8) Uiso 1.000000 R
C76 C 0.5670(2) 0.36627(17) -0.07358(16) 0.0874(14) Uani 1.000000 .
H76a H 0.6085(6) 0.3547(5) -0.0625(11) 0.131(2) Uiso 1.000000 GR
H76b H 0.5709(13) 0.3954(3) -0.0932(5) 0.131(2) Uiso 1.000000 GR
H76c H 0.5431(8) 0.3700(9) -0.0384(7) 0.131(2) Uiso 1.000000 GR
C77 C 0.47042(16) 0.34996(16) -0.13464(16) 0.0777(13) Uani 1.000000 .
H77a H 0.4744(2) 0.3787(5) -0.1550(11) 0.1166(19) Uiso 1.000000 GR
H77b H 0.4506(6) 0.3279(5) -0.1613(10) 0.1166(19) Uiso 1.000000 GR
H77c H 0.4449(5) 0.3540(10) -0.1005(2) 0.1166(19) Uiso 1.000000 GR
C78 C 0.75094(10) 0.23659(7) 0.14209(9) 0.0193(4) Uani 1.000000 .
C79 C 0.71909(10) 0.30311(7) 0.19830(9) 0.0201(4) Uani 1.000000 .
C80 C 0.67157(10) 0.32734(7) 0.16866(10) 0.0235(5) Uani 1.000000 .
C81 C 0.63093(11) 0.35147(8) 0.20251(11) 0.0296(5) Uani 1.000000 .
H81 H 0.59838(11) 0.36838(8) 0.18380(11) 0.0355(6) Uiso 1.000000 R
C82 C 0.63722(12) 0.35121(8) 0.26274(11) 0.0346(6) Uani 1.000000 .
H82 H 0.60902(12) 0.36792(8) 0.28505(11) 0.0416(7) Uiso 1.000000 R
C83 C 0.68424(12) 0.32683(8) 0.29103(10) 0.0320(5) Uani 1.000000 .
H83 H 0.68788(12) 0.32697(8) 0.33260(10) 0.0384(7) Uiso 1.000000 R
C84 C 0.72627(11) 0.30211(8) 0.25947(10) 0.0247(5) Uani 1.000000 .
C85 C 0.66231(11) 0.32664(8) 0.10227(10) 0.0260(5) Uani 1.000000 .
H85 H 0.69833(11) 0.31043(8) 0.08587(10) 0.0312(6) Uiso 1.000000 R
C86 C 0.60322(11) 0.30092(8) 0.08428(11) 0.0314(5) Uani 1.000000 .
H86a H 0.6068(3) 0.26982(17) 0.0982(6) 0.0471(8) Uiso 1.000000 GR
H86b H 0.56746(15) 0.3153(3) 0.1016(6) 0.0471(8) Uiso 1.000000 GR
H86c H 0.5975(4) 0.3011(5) 0.04152(12) 0.0471(8) Uiso 1.000000 GR
C87 C 0.65993(13) 0.37379(8) 0.07600(11) 0.0349(6) Uani 1.000000 .
H87a H 0.6237(5) 0.3898(2) 0.0900(6) 0.0523(9) Uiso 1.000000 GR
H87b H 0.6978(4) 0.3902(2) 0.0880(6) 0.0523(9) Uiso 1.000000 GR
H87c H 0.6568(8) 0.37166(8) 0.03320(11) 0.0523(9) Uiso 1.000000 GR
C88 C 0.77645(11) 0.27407(8) 0.29037(10) 0.0287(5) Uani 1.000000 .
H88 H 0.80958(11) 0.26899(8) 0.26175(10) 0.0344(6) Uiso 1.000000 R
C89 C 0.75172(15) 0.22806(9) 0.30682(14) 0.0498(8) Uani 1.000000 .
H89a H 0.7191(7) 0.23165(10) 0.3351(7) 0.0748(12) Uiso 1.000000 GR
H89b H 0.7345(9) 0.2130(3) 0.2716(2) 0.0748(12) Uiso 1.000000 GR
H89c H 0.7856(3) 0.2099(3) 0.3243(9) 0.0748(12) Uiso 1.000000 GR
C90 C 0.80724(17) 0.29649(10) 0.34388(13) 0.0545(9) Uani 1.000000 .
H90a H 0.8236(10) 0.3259(4) 0.3328(2) 0.0818(13) Uiso 1.000000 GR
H90b H 0.7766(3) 0.3005(7) 0.3740(4) 0.0818(13) Uiso 1.000000 GR
H90c H 0.8414(7) 0.2776(4) 0.3593(6) 0.0818(13) Uiso 1.000000 GR
C91 C 0.81787(10) 0.30109(7) 0.14917(9) 0.0205(4) Uani 1.000000 .
H91 H 0.84639(10) 0.28592(7) 0.12548(9) 0.0245(5) Uiso 1.000000 R
C92 C 0.88978(10) 0.35824(7) 0.15342(10) 0.0244(5) Uani 1.000000 .
C93 C 0.89226(11) 0.39368(8) 0.11272(10) 0.0275(5) Uani 1.000000 .
C94 C 0.95030(12) 0.41204(8) 0.10207(12) 0.0364(6) Uani 1.000000 .
H94 H 0.95337(12) 0.43499(8) 0.07343(12) 0.0437(7) Uiso 1.000000 R
C95 C 1.00322(13) 0.39751(9) 0.13230(13) 0.0426(7) Uani 1.000000 .
H95 H 1.04217(13) 0.41088(9) 0.12497(13) 0.0511(8) Uiso 1.000000 R
C96 C 0.99980(12) 0.36365(9) 0.17314(12) 0.0393(6) Uani 1.000000 .
H96 H 1.03657(12) 0.35418(9) 0.19401(12) 0.0472(8) Uiso 1.000000 R
C97 C 0.94343(11) 0.34294(8) 0.18449(11) 0.0304(5) Uani 1.000000 .
C98 C 0.83348(12) 0.41020(8) 0.08167(10) 0.0289(5) Uani 1.000000 .
H98 H 0.79845(12) 0.40375(8) 0.10773(10) 0.0347(6) Uiso 1.000000 R
C99 C 0.82058(14) 0.38428(9) 0.02442(11) 0.0377(6) Uani 1.000000 .
H99a H 0.8547(4) 0.3892(5) -0.0018(3) 0.0565(9) Uiso 1.000000 GR
H99b H 0.8171(9) 0.35212(11) 0.03297(14) 0.0565(9) Uiso 1.000000 GR
H99c H 0.7817(5) 0.3950(4) 0.0055(4) 0.0565(9) Uiso 1.000000 GR
C100 C 0.83327(14) 0.46097(8) 0.06979(12) 0.0392(6) Uani 1.000000 .
H10a H 0.8432(9) 0.47714(9) 0.1064(2) 0.0588(10) Uiso 1.000000 GR
H10b H 0.8644(6) 0.46807(12) 0.0412(6) 0.0588(10) Uiso 1.000000 GR
H10c H 0.7921(3) 0.47012(13) 0.0543(8) 0.0588(10) Uiso 1.000000 GR
C101 C 0.94123(11) 0.30548(9) 0.22965(11) 0.0356(6) Uani 1.000000 .
H101 H 0.89663(11) 0.30021(9) 0.23797(11) 0.0428(7) Uiso 1.000000 R
C102 C 0.96719(16) 0.26157(10) 0.20649(14) 0.0499(8) Uani 1.000000 .
H10d H 0.9436(7) 0.2528(4) 0.1707(5) 0.0748(11) Uiso 1.000000 GR
H10e H 1.0110(3) 0.2657(2) 0.1978(9) 0.0748(11) Uiso 1.000000 GR
H10f H 0.9637(9) 0.2380(2) 0.2361(4) 0.0748(11) Uiso 1.000000 GR
C103 C 0.97495(15) 0.31834(11) 0.28722(13) 0.0519(8) Uani 1.000000 .
H10g H 1.0196(2) 0.3210(7) 0.2812(3) 0.0779(12) Uiso 1.000000 GR
H10h H 0.9590(7) 0.3472(4) 0.3008(5) 0.0779(12) Uiso 1.000000 GR
H10i H 0.9679(9) 0.2951(4) 0.3166(3) 0.0779(12) Uiso 1.000000 GR
C104 C 0.84663(10) 0.26332(7) -0.04581(9) 0.0194(4) Uani 1.000000 .
C105 C 0.87616(10) 0.28478(7) -0.14424(9) 0.0215(4) Uani 1.000000 .
C106 C 0.84136(10) 0.31788(7) -0.17473(10) 0.0235(5) Uani 1.000000 .
C107 C 0.83425(11) 0.31351(8) -0.23502(10) 0.0279(5) Uani 1.000000 .
H107 H 0.81065(11) 0.33523(8) -0.25679(10) 0.0334(6) Uiso 1.000000 R
C108 C 0.86089(11) 0.27809(9) -0.26404(10) 0.0321(5) Uani 1.000000 .
H108 H 0.85619(11) 0.27601(9) -0.30547(10) 0.0385(7) Uiso 1.000000 R
C109 C 0.89441(11) 0.24564(8) -0.23285(10) 0.0305(5) Uani 1.000000 .
H109 H 0.91238(11) 0.22138(8) -0.25319(10) 0.0366(6) Uiso 1.000000 R
C110 C 0.90220(10) 0.24801(8) -0.17209(10) 0.0247(5) Uani 1.000000 .
C111 C 0.81052(11) 0.35587(8) -0.14227(10) 0.0271(5) Uani 1.000000 .
H111 H 0.83793(11) 0.36340(8) -0.10724(10) 0.0326(6) Uiso 1.000000 R
C112 C 0.74761(11) 0.34102(9) -0.12020(11) 0.0320(5) Uani 1.000000 .
H11d H 0.7198(3) 0.3330(5) -0.15364(12) 0.0480(8) Uiso 1.000000 GR
H11e H 0.75346(15) 0.3148(4) -0.0945(6) 0.0480(8) Uiso 1.000000 GR
H11f H 0.7293(4) 0.3657(2) -0.0983(6) 0.0480(8) Uiso 1.000000 GR
C113 C 0.80215(13) 0.39872(9) -0.17876(12) 0.0404(6) Uani 1.000000 .
H11g H 0.8419(2) 0.4070(4) -0.1952(7) 0.0605(10) Uiso 1.000000 GR
H11h H 0.7712(7) 0.3934(2) -0.2107(5) 0.0605(10) Uiso 1.000000 GR
H11i H 0.7880(9) 0.42316(19) -0.1538(2) 0.0605(10) Uiso 1.000000 GR
C114 C 0.93646(11) 0.21047(8) -0.13866(10) 0.0281(5) Uani 1.000000 .
H114 H 0.94034(11) 0.21950(8) -0.09652(10) 0.0337(6) Uiso 1.000000 R
C115 C 1.00175(13) 0.20301(9) -0.15986(13) 0.0416(7) Uani 1.000000 .
H11j H 0.99935(13) 0.1947(6) -0.2014(3) 0.0623(10) Uiso 1.000000 GR
H11k H 1.0259(3) 0.2307(2) -0.1548(8) 0.0623(10) Uiso 1.000000 GR
H11l H 1.0220(4) 0.1788(5) -0.1370(6) 0.0623(10) Uiso 1.000000 GR
C116 C 0.89904(14) 0.16679(9) -0.14245(13) 0.0410(6) Uani 1.000000 .
H11m H 0.8580(3) 0.17173(19) -0.1266(8) 0.0616(10) Uiso 1.000000 GR
H11n H 0.8941(8) 0.1573(4) -0.18346(15) 0.0616(10) Uiso 1.000000 GR
H11o H 0.9210(5) 0.14333(19) -0.1197(7) 0.0616(10) Uiso 1.000000 GR
C117 C 0.92908(10) 0.31716(7) -0.05587(9) 0.0214(4) Uani 1.000000 .
H117 H 0.93255(10) 0.32006(7) -0.01448(9) 0.0257(5) Uiso 1.000000 R
C118 C 1.01023(11) 0.36757(8) -0.05755(10) 0.0269(5) Uani 1.000000 .
C119 C 1.00919(12) 0.41358(8) -0.07223(11) 0.0310(5) Uani 1.000000 .
C120 C 1.05141(14) 0.44216(9) -0.04350(12) 0.0404(6) Uani 1.000000 .
H120 H 1.04991(14) 0.47342(9) -0.05194(12) 0.0485(8) Uiso 1.000000 R
C121 C 1.09522(14) 0.42638(9) -0.00326(12) 0.0427(7) Uani 1.000000 .
H121 H 1.12316(14) 0.44662(9) 0.01634(12) 0.0512(8) Uiso 1.000000 R
C122 C 1.09840(13) 0.38102(9) 0.00850(11) 0.0387(6) Uani 1.000000 .
H122 H 1.12978(13) 0.37011(9) 0.03530(11) 0.0465(7) Uiso 1.000000 R
C123 C 1.05626(11) 0.35046(8) -0.01825(10) 0.0298(5) Uani 1.000000 .
C124 C 0.96392(12) 0.43220(8) -0.11826(11) 0.0343(6) Uani 1.000000 .
H124 H 0.93992(12) 0.40646(8) -0.13598(11) 0.0412(7) Uiso 1.000000 R
C125 C 0.91756(15) 0.46506(10) -0.09251(14) 0.0504(8) Uani 1.000000 .
H12d H 0.8927(7) 0.4493(2) -0.0641(7) 0.0756(11) Uiso 1.000000 GR
H12e H 0.94021(15) 0.4898(4) -0.0730(8) 0.0756(11) Uiso 1.000000 GR
H12f H 0.8901(7) 0.4771(6) -0.12403(19) 0.0756(11) Uiso 1.000000 GR
C126 C 0.99846(15) 0.45556(10) -0.16725(12) 0.0459(7) Uani 1.000000 .
H12g H 1.0218(8) 0.4813(4) -0.1510(2) 0.0688(11) Uiso 1.000000 GR
H12h H 1.0272(7) 0.4342(2) -0.1844(6) 0.0688(11) Uiso 1.000000 GR
H12i H 0.96838(16) 0.4661(6) -0.1976(4) 0.0688(11) Uiso 1.000000 GR
C127 C 1.06340(12) 0.30085(9) -0.00394(10) 0.0320(5) Uani 1.000000 .
H127 H 1.03202(12) 0.28385(9) -0.02866(10) 0.0384(6) Uiso 1.000000 R
C128 C 1.05065(16) 0.29192(10) 0.06020(12) 0.0469(7) Uani 1.000000 .
H12j H 1.0784(7) 0.3104(5) 0.08526(12) 0.0704(11) Uiso 1.000000 GR
H12k H 1.0074(3) 0.2995(7) 0.0674(2) 0.0704(11) Uiso 1.000000 GR
H12l H 1.0580(9) 0.26008(18) 0.0691(3) 0.0704(11) Uiso 1.000000 GR
C129 C 1.12800(13) 0.28356(11) -0.01810(14) 0.0476(7) Uani 1.000000 .
H12m H 1.1362(4) 0.2905(6) -0.0590(3) 0.0715(11) Uiso 1.000000 GR
H12n H 1.15935(15) 0.2982(5) 0.0077(6) 0.0715(11) Uiso 1.000000 GR
H12o H 1.1298(3) 0.25095(15) -0.0121(9) 0.0715(11) Uiso 1.000000 GR
C144 C 0.3922(4) 0.4998(3) -0.0113(3) 0.190(4) Uani 1.000000 .
H14a H 0.3855(10) 0.5283(13) -0.032(3) 0.285(6) Uiso 1.000000 GR
H14b H 0.4245(10) 0.504(3) 0.0198(4) 0.285(6) Uiso 1.000000 GR
H14c H 0.4055(18) 0.4768(11) -0.039(2) 0.285(6) Uiso 1.000000 GR
C145 C 0.3355(4) 0.4859(4) 0.0139(3) 0.179(4) Uani 1.000000 .
H14d H 0.3017(4) 0.4864(4) -0.0168(3) 0.215(4) Uiso 1.000000 R
H14e H 0.3402(4) 0.4545(4) 0.0279(3) 0.215(4) Uiso 1.000000 R
C146 C 0.3176(3) 0.5148(2) 0.0636(2) 0.121(2) Uani 1.000000 .
H14f H 0.3200(3) 0.5468(2) 0.0519(2) 0.146(3) Uiso 1.000000 R
H14g H 0.2740(3) 0.5083(2) 0.0729(2) 0.146(3) Uiso 1.000000 R
C147 C 0.3596(3) 0.5070(2) 0.1184(2) 0.1124(19) Uani 1.000000 .
H14h H 0.3627(3) 0.4743(2) 0.1258(2) 0.135(2) Uiso 1.000000 R
H14i H 0.4018(3) 0.5181(2) 0.1107(2) 0.135(2) Uiso 1.000000 R
C148 C 0.3380(2) 0.52953(18) 0.1725(2) 0.0955(15) Uani 1.000000 .
H14j H 0.3360(2) 0.56236(18) 0.1655(2) 0.1146(18) Uiso 1.000000 R
H14k H 0.2953(2) 0.51910(18) 0.1796(2) 0.1146(18) Uiso 1.000000 R
C149 C 0.3784(3) 0.52085(18) 0.2264(2) 0.1076(17) Uani 1.000000 .
H14l H 0.3786(15) 0.4886(2) 0.2351(10) 0.161(3) Uiso 1.000000 GR
H14m H 0.4208(5) 0.5309(12) 0.2198(6) 0.161(3) Uiso 1.000000 GR
H14n H 0.3621(11) 0.5374(11) 0.2595(4) 0.161(3) Uiso 1.000000 GR
C150 C 0.2093(3) 0.5236(2) 0.3205(3) 0.156(3) Uani 1.000000 .
H15a H 0.198(2) 0.5060(10) 0.3545(3) 0.234(4) Uiso 1.000000 GR
H15b H 0.1720(15) 0.5316(2) 0.297(2) 0.234(4) Uiso 1.000000 GR
H15c H 0.2371(10) 0.5056(10) 0.297(2) 0.234(4) Uiso 1.000000 GR
C151 C 0.2434(2) 0.56716(19) 0.3415(2) 0.0977(16) Uani 1.000000 .
H15d H 0.2830(2) 0.55831(19) 0.3619(2) 0.1173(19) Uiso 1.000000 R
H15e H 0.2540(2) 0.58467(19) 0.3065(2) 0.1173(19) Uiso 1.000000 R
C152 C 0.20909(19) 0.59781(19) 0.3817(2) 0.0952(16) Uani 1.000000 .
H15f H 0.17068(19) 0.60847(19) 0.3609(2) 0.1142(19) Uiso 1.000000 R
H15g H 0.19666(19) 0.58026(19) 0.4161(2) 0.1142(19) Uiso 1.000000 R
C153 C 0.24528(19) 0.63719(18) 0.4025(2) 0.0931(15) Uani 1.000000 .
H15h H 0.28471(19) 0.62663(18) 0.4216(2) 0.1118(17) Uiso 1.000000 R
H15i H 0.25581(19) 0.65565(18) 0.3683(2) 0.1118(17) Uiso 1.000000 R
C154 C 0.2117(3) 0.6664(3) 0.4451(4) 0.153(3) Uani 1.000000 .
H15j H 0.1744(3) 0.6793(3) 0.4246(4) 0.184(3) Uiso 1.000000 R
H15k H 0.1974(3) 0.6471(3) 0.4772(4) 0.184(3) Uiso 1.000000 R
C155 C 0.2472(3) 0.7014(3) 0.4694(5) 0.233(5) Uani 1.000000 .
H15l H 0.2876(18) 0.6898(7) 0.484(4) 0.350(8) Uiso 1.000000 GR
H15m H 0.253(4) 0.7244(16) 0.4395(12) 0.350(8) Uiso 1.000000 GR
H15n H 0.225(2) 0.715(2) 0.502(3) 0.350(8) Uiso 1.000000 GR
N1 N 0.64195(8) 0.11508(6) 0.17445(8) 0.0195(4) Uani 1.000000 .
N2 N 0.66096(9) 0.05753(6) 0.24378(8) 0.0234(4) Uani 1.000000 .
H2 H 0.62157(9) 0.05646(6) 0.25236(8) 0.0281(5) Uiso 1.000000 R
N3 N 0.83197(8) 0.09223(6) 0.05516(8) 0.0216(4) Uani 1.000000 .
N4 N 0.92740(9) 0.07173(6) 0.02045(8) 0.0270(4) Uani 1.000000 .
N5 N 0.60727(8) 0.20782(6) -0.04494(8) 0.0226(4) Uani 1.000000 .
N6 N 0.58506(9) 0.24395(7) -0.13306(8) 0.0289(4) Uani 1.000000 .
N7 N 0.76340(8) 0.27941(6) 0.16382(7) 0.0190(4) Uani 1.000000 .
N8 N 0.83018(8) 0.34048(6) 0.16672(8) 0.0214(4) Uani 1.000000 .
N9 N 0.88399(8) 0.28873(6) -0.08104(7) 0.0197(4) Uani 1.000000 .
N10 N 0.96554(8) 0.33920(6) -0.08713(8) 0.0231(4) Uani 1.000000 .
O1 O 0.74190(7) 0.11677(5) 0.08948(6) 0.0230(3) Uani 1.000000 .
O2 O 0.78317(7) 0.15239(5) 0.01335(6) 0.0225(3) Uani 1.000000 .
O3 O 0.62990(7) 0.17652(5) 0.04330(6) 0.0238(3) Uani 1.000000 .
O4 O 0.69088(7) 0.23157(5) 0.01080(6) 0.0213(3) Uani 1.000000 .
O5 O 0.70113(7) 0.21795(5) 0.15725(6) 0.0220(3) Uani 1.000000 .
O6 O 0.78942(7) 0.21870(5) 0.10912(6) 0.0198(3) Uani 1.000000 .
O7 O 0.80689(7) 0.23744(5) -0.06932(6) 0.0260(3) Uani 1.000000 .
O8 O 0.85363(7) 0.26634(5) 0.00967(6) 0.0216(3) Uani 1.000000 .
Fe2 Fe 0.678499(14) 0.160244(10) 0.116284(13) 0.01806(7) Uani 1.000000 .
Fe1 Fe 0.783327(14) 0.219709(10) 0.019145(13) 0.01802(7) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.409(3) . ?
C1 C6 1.403(3) . ?
C1 N1 1.449(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.525(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C10 1.516(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.521(3) . ?
C7 C9 1.521(3) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.531(3) . ?
C10 C12 1.533(3) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13 0.9500 . ?
C13 N1 1.305(3) . ?
C13 N2 1.336(3) . ?
C14 C15 1.401(3) . ?
C14 C19 1.408(3) . ?
C14 N2 1.449(3) . ?
C15 C16 1.391(3) . ?
C15 C23 1.524(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C20 1.520(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(3) . ?
C20 C22 1.533(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.533(4) . ?
C23 C25 1.534(4) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 N3 1.388(3) . ?
C26 O1 1.261(3) . ?
C26 O2 1.260(3) . ?
C27 C28 1.400(3) . ?
C27 C32 1.392(3) . ?
C27 N3 1.451(3) . ?
C28 C29 1.399(3) . ?
C28 C33 1.517(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(3) . ?
C32 C36 1.516(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.535(3) . ?
C33 C35 1.535(3) . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.526(4) . ?
C36 C38 1.532(3) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39 0.9500 . ?
C39 N3 1.393(3) . ?
C39 N4 1.264(3) . ?
C40 C41 1.396(4) . ?
C40 C45 1.397(3) . ?
C40 N4 1.433(3) . ?
C41 C42 1.407(3) . ?
C41 C46 1.513(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(4) . ?
C45 C49 1.515(4) . ?
C46 H46 1.0000 . ?
C46 C47 1.527(4) . ?
C46 C48 1.533(4) . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.529(4) . ?
C49 C51 1.538(4) . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 N5 1.393(3) . ?
C52 O3 1.264(3) . ?
C52 O4 1.259(3) . ?
C53 C54 1.394(3) . ?
C53 C58 1.403(3) . ?
C53 N5 1.446(3) . ?
C54 C55 1.393(3) . ?
C54 C59 1.513(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(3) . ?
C58 C62 1.520(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.526(4) . ?
C59 C61 1.534(4) . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C61 H61a 0.9800 . ?
C61 H61b 0.9800 . ?
C61 H61c 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.534(4) . ?
C62 C64 1.531(4) . ?
C63 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C64 H64a 0.9800 . ?
C64 H64b 0.9800 . ?
C64 H64c 0.9800 . ?
C65 H65 0.9500 . ?
C65 N5 1.396(3) . ?
C65 N6 1.262(3) . ?
C66 C67 1.407(4) . ?
C66 C71 1.399(4) . ?
C66 N6 1.432(3) . ?
C67 C68 1.390(4) . ?
C67 C72 1.516(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.372(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(4) . ?
C71 C75 1.519(4) . ?
C72 H72 1.0000 . ?
C72 C73 1.532(4) . ?
C72 C74 1.529(4) . ?
C73 H73a 0.9800 . ?
C73 H73b 0.9800 . ?
C73 H73c 0.9800 . ?
C74 H74a 0.9800 . ?
C74 H74b 0.9800 . ?
C74 H74c 0.9800 . ?
C75 H75 1.0000 . ?
C75 C76 1.516(5) . ?
C75 C77 1.508(4) . ?
C76 H76a 0.9800 . ?
C76 H76b 0.9800 . ?
C76 H76c 0.9800 . ?
C77 H77a 0.9800 . ?
C77 H77b 0.9800 . ?
C77 H77c 0.9800 . ?
C78 N7 1.389(3) . ?
C78 O5 1.269(3) . ?
C78 O6 1.262(2) . ?
C79 C80 1.403(3) . ?
C79 C84 1.400(3) . ?
C79 N7 1.447(3) . ?
C80 C81 1.392(3) . ?
C80 C85 1.522(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.378(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.384(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.392(3) . ?
C84 C88 1.516(3) . ?
C85 H85 1.0000 . ?
C85 C86 1.527(3) . ?
C85 C87 1.525(3) . ?
C86 H86a 0.9800 . ?
C86 H86b 0.9800 . ?
C86 H86c 0.9800 . ?
C87 H87a 0.9800 . ?
C87 H87b 0.9800 . ?
C87 H87c 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.521(4) . ?
C88 C90 1.521(3) . ?
C89 H89a 0.9800 . ?
C89 H89b 0.9800 . ?
C89 H89c 0.9800 . ?
C90 H90a 0.9800 . ?
C90 H90b 0.9800 . ?
C90 H90c 0.9800 . ?
C91 H91 0.9500 . ?
C91 N7 1.392(3) . ?
C91 N8 1.263(3) . ?
C92 C93 1.409(3) . ?
C92 C97 1.407(3) . ?
C92 N8 1.433(3) . ?
C93 C94 1.396(3) . ?
C93 C98 1.508(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.378(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.377(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.396(3) . ?
C97 C101 1.521(4) . ?
C98 H98 1.0000 . ?
C98 C99 1.534(3) . ?
C98 C100 1.534(3) . ?
C99 H99a 0.9800 . ?
C99 H99b 0.9800 . ?
C99 H99c 0.9800 . ?
C100 H10a 0.9800 . ?
C100 H10b 0.9800 . ?
C100 H10c 0.9800 . ?
C101 H101 1.0000 . ?
C101 C102 1.525(4) . ?
C101 C103 1.525(4) . ?
C102 H10d 0.9800 . ?
C102 H10e 0.9800 . ?
C102 H10f 0.9800 . ?
C103 H10g 0.9800 . ?
C103 H10h 0.9800 . ?
C103 H10i 0.9800 . ?
C104 N9 1.387(3) . ?
C104 O7 1.255(3) . ?
C104 O8 1.274(3) . ?
C105 C106 1.405(3) . ?
C105 C110 1.395(3) . ?
C105 N9 1.452(3) . ?
C106 C107 1.386(3) . ?
C106 C111 1.520(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.383(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.385(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.393(3) . ?
C110 C114 1.526(3) . ?
C111 H111 1.0000 . ?
C111 C112 1.532(3) . ?
C111 C113 1.530(3) . ?
C112 H11d 0.9800 . ?
C112 H11e 0.9800 . ?
C112 H11f 0.9800 . ?
C113 H11g 0.9800 . ?
C113 H11h 0.9800 . ?
C113 H11i 0.9800 . ?
C114 H114 1.0000 . ?
C114 C115 1.524(3) . ?
C114 C116 1.530(3) . ?
C115 H11j 0.9800 . ?
C115 H11k 0.9800 . ?
C115 H11l 0.9800 . ?
C116 H11m 0.9800 . ?
C116 H11n 0.9800 . ?
C116 H11o 0.9800 . ?
C117 H117 0.9500 . ?
C117 N9 1.394(3) . ?
C117 N10 1.267(3) . ?
C118 C119 1.409(3) . ?
C118 C123 1.405(3) . ?
C118 N10 1.429(3) . ?
C119 C120 1.389(4) . ?
C119 C124 1.510(4) . ?
C120 H120 0.9500 . ?
C120 C121 1.373(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.377(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.406(3) . ?
C123 C127 1.518(4) . ?
C124 H124 1.0000 . ?
C124 C125 1.533(4) . ?
C124 C126 1.537(3) . ?
C125 H12d 0.9800 . ?
C125 H12e 0.9800 . ?
C125 H12f 0.9800 . ?
C126 H12g 0.9800 . ?
C126 H12h 0.9800 . ?
C126 H12i 0.9800 . ?
C127 H127 1.0000 . ?
C127 C128 1.526(4) . ?
C127 C129 1.531(4) . ?
C128 H12j 0.9800 . ?
C128 H12k 0.9800 . ?
C128 H12l 0.9800 . ?
C129 H12m 0.9800 . ?
C129 H12n 0.9800 . ?
C129 H12o 0.9800 . ?
C144 H14a 0.9800 . ?
C144 H14b 0.9800 . ?
C144 H14c 0.9800 . ?
C144 C145 1.434(9) . ?
C145 H14d 0.9900 . ?
C145 H14e 0.9900 . ?
C145 C146 1.488(8) . ?
C146 H14f 0.9900 . ?
C146 H14g 0.9900 . ?
C146 C147 1.532(6) . ?
C147 H14h 0.9900 . ?
C147 H14i 0.9900 . ?
C147 C148 1.497(6) . ?
C148 H14j 0.9900 . ?
C148 H14k 0.9900 . ?
C148 C149 1.501(6) . ?
C149 H14l 0.9800 . ?
C149 H14m 0.9800 . ?
C149 H14n 0.9800 . ?
C150 H15a 0.9800 . ?
C150 H15b 0.9800 . ?
C150 H15c 0.9800 . ?
C150 C151 1.556(7) . ?
C151 H15d 0.9900 . ?
C151 H15e 0.9900 . ?
C151 C152 1.510(7) . ?
C152 H15f 0.9900 . ?
C152 H15g 0.9900 . ?
C152 C153 1.474(7) . ?
C153 H15h 0.9900 . ?
C153 H15i 0.9900 . ?
C153 C154 1.512(8) . ?
C154 H15j 0.9900 . ?
C154 H15k 0.9900 . ?
C154 C155 1.395(9) . ?
C155 H15l 0.9800 . ?
C155 H15m 0.9800 . ?
C155 H15n 0.9800 . ?
N1 Fe2 2.0691(17) . ?
N2 H2 0.8800 . ?
O1 Fe2 1.9964(15) . ?
O2 Fe1 2.0069(15) . ?
O3 Fe2 1.9916(15) . ?
O4 Fe1 2.0242(15) . ?
O5 Fe2 2.0055(15) . ?
O6 Fe1 2.0555(15) . ?
O7 Fe1 2.1708(16) . ?
O8 Fe1 2.0721(15) . ?

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
C6 C1 C2 121.4(2) . . ?
N1 C1 C2 119.02(19) . . ?
N1 C1 C6 119.53(19) . . ?
C3 C2 C1 118.0(2) . . ?
C7 C2 C1 121.7(2) . . ?
C7 C2 C3 120.1(2) . . ?
H3 C3 C2 119.56(15) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.56(15) . . ?
H4 C4 C3 119.78(15) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.78(15) . . ?
H5 C5 C4 119.49(15) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.49(14) . . ?
C5 C6 C1 118.2(2) . . ?
C10 C6 C1 122.4(2) . . ?
C10 C6 C5 119.3(2) . . ?
H7 C7 C2 107.99(13) . . ?
C8 C7 C2 110.1(2) . . ?
C8 C7 H7 107.99(16) . . ?
C9 C7 C2 113.9(2) . . ?
C9 C7 H7 107.99(15) . . ?
C9 C7 C8 108.7(2) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10 C10 C6 108.20(12) . . ?
C11 C10 C6 111.87(19) . . ?
C11 C10 H10 108.20(13) . . ?
C12 C10 C6 109.02(19) . . ?
C12 C10 H10 108.20(12) . . ?
C12 C10 C11 111.24(19) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
N1 C13 H13 116.83(12) . . ?
N2 C13 H13 116.83(12) . . ?
N2 C13 N1 126.3(2) . . ?
C19 C14 C15 122.3(2) . . ?
N2 C14 C15 119.5(2) . . ?
N2 C14 C19 118.2(2) . . ?
C16 C15 C14 117.3(2) . . ?
C23 C15 C14 122.3(2) . . ?
C23 C15 C16 120.1(2) . . ?
H16 C16 C15 119.32(15) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.32(15) . . ?
H17 C17 C16 119.82(15) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.82(14) . . ?
H18 C18 C17 119.62(14) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.62(14) . . ?
C18 C19 C14 117.8(2) . . ?
C20 C19 C14 121.5(2) . . ?
C20 C19 C18 120.7(2) . . ?
H20 C20 C19 107.95(12) . . ?
C21 C20 C19 113.2(2) . . ?
C21 C20 H20 107.95(13) . . ?
C22 C20 C19 110.4(2) . . ?
C22 C20 H20 107.95(13) . . ?
C22 C20 C21 109.2(2) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23 C23 C15 108.59(13) . . ?
C24 C23 C15 113.4(2) . . ?
C24 C23 H23 108.59(14) . . ?
C25 C23 C15 108.1(2) . . ?
C25 C23 H23 108.59(15) . . ?
C25 C23 C24 109.4(2) . . ?
H24a C24 C23 109.5 . . ?
H24b C24 C23 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C23 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C23 109.5 . . ?
H25b C25 C23 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C23 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
O1 C26 N3 115.86(19) . . ?
O2 C26 N3 117.58(19) . . ?
O2 C26 O1 126.5(2) . . ?
C32 C27 C28 123.3(2) . . ?
N3 C27 C28 118.4(2) . . ?
N3 C27 C32 118.3(2) . . ?
C29 C28 C27 116.8(2) . . ?
C33 C28 C27 123.2(2) . . ?
C33 C28 C29 120.1(2) . . ?
H29 C29 C28 119.44(15) . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29 119.44(14) . . ?
H30 C30 C29 119.62(14) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.62(15) . . ?
H31 C31 C30 119.70(15) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.70(15) . . ?
C31 C32 C27 117.5(2) . . ?
C36 C32 C27 122.6(2) . . ?
C36 C32 C31 119.9(2) . . ?
H33 C33 C28 107.86(12) . . ?
C34 C33 C28 111.0(2) . . ?
C34 C33 H33 107.86(13) . . ?
C35 C33 C28 112.2(2) . . ?
C35 C33 H33 107.86(14) . . ?
C35 C33 C34 109.9(2) . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H36 C36 C32 107.51(13) . . ?
C37 C36 C32 110.6(2) . . ?
C37 C36 H36 107.51(15) . . ?
C38 C36 C32 112.4(2) . . ?
C38 C36 H36 107.51(15) . . ?
C38 C36 C37 111.0(2) . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C36 109.5 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
N3 C39 H39 119.37(12) . . ?
N4 C39 H39 119.37(13) . . ?
N4 C39 N3 121.3(2) . . ?
C45 C40 C41 122.3(2) . . ?
N4 C40 C41 118.7(2) . . ?
N4 C40 C45 118.9(2) . . ?
C42 C41 C40 117.7(2) . . ?
C46 C41 C40 121.4(2) . . ?
C46 C41 C42 120.9(2) . . ?
H42 C42 C41 119.70(17) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.70(17) . . ?
H43 C43 C42 119.64(17) . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.64(15) . . ?
H44 C44 C43 119.51(15) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.51(17) . . ?
C44 C45 C40 117.7(3) . . ?
C49 C45 C40 120.1(2) . . ?
C49 C45 C44 122.2(2) . . ?
H46 C46 C41 107.03(14) . . ?
C47 C46 C41 111.1(2) . . ?
C47 C46 H46 107.03(14) . . ?
C48 C46 C41 114.0(2) . . ?
C48 C46 H46 107.03(15) . . ?
C48 C46 C47 110.3(2) . . ?
H47a C47 C46 109.5 . . ?
H47b C47 C46 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C46 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H48a C48 C46 109.5 . . ?
H48b C48 C46 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C46 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49 C49 C45 107.53(13) . . ?
C50 C49 C45 110.7(2) . . ?
C50 C49 H49 107.53(15) . . ?
C51 C49 C45 113.8(2) . . ?
C51 C49 H49 107.53(15) . . ?
C51 C49 C50 109.5(2) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C49 109.5 . . ?
H51b C51 C49 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C49 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
O3 C52 N5 116.16(19) . . ?
O4 C52 N5 118.03(19) . . ?
O4 C52 O3 125.79(19) . . ?
C58 C53 C54 122.5(2) . . ?
N5 C53 C54 119.4(2) . . ?
N5 C53 C58 118.1(2) . . ?
C55 C54 C53 117.7(2) . . ?
C59 C54 C53 122.8(2) . . ?
C59 C54 C55 119.4(2) . . ?
H55 C55 C54 119.44(16) . . ?
C56 C55 C54 121.1(3) . . ?
C56 C55 H55 119.44(15) . . ?
H56 C56 C55 119.88(15) . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.88(15) . . ?
H57 C57 C56 119.34(15) . . ?
C58 C57 C56 121.3(2) . . ?
C58 C57 H57 119.34(16) . . ?
C57 C58 C53 117.1(2) . . ?
C62 C58 C53 122.4(2) . . ?
C62 C58 C57 120.5(2) . . ?
H59 C59 C54 107.61(13) . . ?
C60 C59 C54 111.5(2) . . ?
C60 C59 H59 107.61(15) . . ?
C61 C59 C54 110.9(2) . . ?
C61 C59 H59 107.61(14) . . ?
C61 C59 C60 111.3(2) . . ?
H60a C60 C59 109.5 . . ?
H60b C60 C59 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C59 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H61a C61 C59 109.5 . . ?
H61b C61 C59 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C59 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H62 C62 C58 107.77(13) . . ?
C63 C62 C58 113.0(2) . . ?
C63 C62 H62 107.77(16) . . ?
C64 C62 C58 111.1(2) . . ?
C64 C62 H62 107.77(15) . . ?
C64 C62 C63 109.2(2) . . ?
H63a C63 C62 109.5 . . ?
H63b C63 C62 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C62 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H64a C64 C62 109.5 . . ?
H64b C64 C62 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 C62 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
N5 C65 H65 119.44(12) . . ?
N6 C65 H65 119.44(13) . . ?
N6 C65 N5 121.1(2) . . ?
C71 C66 C67 121.5(2) . . ?
N6 C66 C67 118.3(2) . . ?
N6 C66 C71 120.0(2) . . ?
C68 C67 C66 117.6(3) . . ?
C72 C67 C66 120.2(2) . . ?
C72 C67 C68 122.2(2) . . ?
H68 C68 C67 119.14(17) . . ?
C69 C68 C67 121.7(3) . . ?
C69 C68 H68 119.14(16) . . ?
H69 C69 C68 119.96(16) . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69 119.96(17) . . ?
H70 C70 C69 119.59(17) . . ?
C71 C70 C69 120.8(3) . . ?
C71 C70 H70 119.59(18) . . ?
C70 C71 C66 118.2(3) . . ?
C75 C71 C66 121.7(2) . . ?
C75 C71 C70 120.0(3) . . ?
H72 C72 C67 107.21(13) . . ?
C73 C72 C67 111.3(2) . . ?
C73 C72 H72 107.21(14) . . ?
C74 C72 C67 113.4(2) . . ?
C74 C72 H72 107.21(16) . . ?
C74 C72 C73 110.2(2) . . ?
H73a C73 C72 109.5 . . ?
H73b C73 C72 109.5 . . ?
H73b C73 H73a 109.5 . . ?
H73c C73 C72 109.5 . . ?
H73c C73 H73a 109.5 . . ?
H73c C73 H73b 109.5 . . ?
H74a C74 C72 109.5 . . ?
H74b C74 C72 109.5 . . ?
H74b C74 H74a 109.5 . . ?
H74c C74 C72 109.5 . . ?
H74c C74 H74a 109.5 . . ?
H74c C74 H74b 109.5 . . ?
H75 C75 C71 107.25(15) . . ?
C76 C75 C71 110.8(3) . . ?
C76 C75 H75 107.2(2) . . ?
C77 C75 C71 112.2(2) . . ?
C77 C75 H75 107.2(2) . . ?
C77 C75 C76 111.9(3) . . ?
H76a C76 C75 109.5 . . ?
H76b C76 C75 109.5 . . ?
H76b C76 H76a 109.5 . . ?
H76c C76 C75 109.5 . . ?
H76c C76 H76a 109.5 . . ?
H76c C76 H76b 109.5 . . ?
H77a C77 C75 109.5 . . ?
H77b C77 C75 109.5 . . ?
H77b C77 H77a 109.5 . . ?
H77c C77 C75 109.5 . . ?
H77c C77 H77a 109.5 . . ?
H77c C77 H77b 109.5 . . ?
O5 C78 N7 117.12(18) . . ?
O6 C78 N7 118.58(18) . . ?
O6 C78 O5 124.31(19) . . ?
C84 C79 C80 122.7(2) . . ?
N7 C79 C80 118.18(18) . . ?
N7 C79 C84 119.08(19) . . ?
C81 C80 C79 117.4(2) . . ?
C85 C80 C79 122.45(19) . . ?
C85 C80 C81 120.1(2) . . ?
H81 C81 C80 119.51(14) . . ?
C82 C81 C80 121.0(2) . . ?
C82 C81 H81 119.51(15) . . ?
H82 C82 C81 119.70(15) . . ?
C83 C82 C81 120.6(2) . . ?
C83 C82 H82 119.70(14) . . ?
H83 C83 C82 119.53(14) . . ?
C84 C83 C82 120.9(2) . . ?
C84 C83 H83 119.53(14) . . ?
C83 C84 C79 117.4(2) . . ?
C88 C84 C79 121.5(2) . . ?
C88 C84 C83 121.1(2) . . ?
H85 C85 C80 108.01(12) . . ?
C86 C85 C80 110.36(19) . . ?
C86 C85 H85 108.01(13) . . ?
C87 C85 C80 112.37(19) . . ?
C87 C85 H85 108.01(14) . . ?
C87 C85 C86 109.93(19) . . ?
H86a C86 C85 109.5 . . ?
H86b C86 C85 109.5 . . ?
H86b C86 H86a 109.5 . . ?
H86c C86 C85 109.5 . . ?
H86c C86 H86a 109.5 . . ?
H86c C86 H86b 109.5 . . ?
H87a C87 C85 109.5 . . ?
H87b C87 C85 109.5 . . ?
H87b C87 H87a 109.5 . . ?
H87c C87 C85 109.5 . . ?
H87c C87 H87a 109.5 . . ?
H87c C87 H87b 109.5 . . ?
H88 C88 C84 107.04(12) . . ?
C89 C88 C84 111.1(2) . . ?
C89 C88 H88 107.04(16) . . ?
C90 C88 C84 114.3(2) . . ?
C90 C88 H88 107.04(17) . . ?
C90 C88 C89 110.0(2) . . ?
H89a C89 C88 109.5 . . ?
H89b C89 C88 109.5 . . ?
H89b C89 H89a 109.5 . . ?
H89c C89 C88 109.5 . . ?
H89c C89 H89a 109.5 . . ?
H89c C89 H89b 109.5 . . ?
H90a C90 C88 109.5 . . ?
H90b C90 C88 109.5 . . ?
H90b C90 H90a 109.5 . . ?
H90c C90 C88 109.5 . . ?
H90c C90 H90a 109.5 . . ?
H90c C90 H90b 109.5 . . ?
N7 C91 H91 119.30(11) . . ?
N8 C91 H91 119.30(13) . . ?
N8 C91 N7 121.40(19) . . ?
C97 C92 C93 121.5(2) . . ?
N8 C92 C93 118.4(2) . . ?
N8 C92 C97 119.9(2) . . ?
C94 C93 C92 117.9(2) . . ?
C98 C93 C92 120.0(2) . . ?
C98 C93 C94 122.1(2) . . ?
H94 C94 C93 119.38(16) . . ?
C95 C94 C93 121.2(3) . . ?
C95 C94 H94 119.38(15) . . ?
H95 C95 C94 119.92(15) . . ?
C96 C95 C94 120.2(2) . . ?
C96 C95 H95 119.92(16) . . ?
H96 C96 C95 119.32(16) . . ?
C97 C96 C95 121.4(3) . . ?
C97 C96 H96 119.32(16) . . ?
C96 C97 C92 117.8(2) . . ?
C101 C97 C92 122.1(2) . . ?
C101 C97 C96 120.1(2) . . ?
H98 C98 C93 107.31(12) . . ?
C99 C98 C93 110.9(2) . . ?
C99 C98 H98 107.31(14) . . ?
C100 C98 C93 113.6(2) . . ?
C100 C98 H98 107.31(14) . . ?
C100 C98 C99 110.2(2) . . ?
H99a C99 C98 109.5 . . ?
H99b C99 C98 109.5 . . ?
H99b C99 H99a 109.5 . . ?
H99c C99 C98 109.5 . . ?
H99c C99 H99a 109.5 . . ?
H99c C99 H99b 109.5 . . ?
H10a C100 C98 109.5 . . ?
H10b C100 C98 109.5 . . ?
H10b C100 H10a 109.5 . . ?
H10c C100 C98 109.5 . . ?
H10c C100 H10a 109.5 . . ?
H10c C100 H10b 109.5 . . ?
H101 C101 C97 107.56(13) . . ?
C102 C101 C97 111.7(2) . . ?
C102 C101 H101 107.56(16) . . ?
C103 C101 C97 112.0(2) . . ?
C103 C101 H101 107.56(16) . . ?
C103 C101 C102 110.3(2) . . ?
H10d C102 C101 109.5 . . ?
H10e C102 C101 109.5 . . ?
H10e C102 H10d 109.5 . . ?
H10f C102 C101 109.5 . . ?
H10f C102 H10d 109.5 . . ?
H10f C102 H10e 109.5 . . ?
H10g C103 C101 109.5 . . ?
H10h C103 C101 109.5 . . ?
H10h C103 H10g 109.5 . . ?
H10i C103 C101 109.5 . . ?
H10i C103 H10g 109.5 . . ?
H10i C103 H10h 109.5 . . ?
O7 C104 N9 119.21(18) . . ?
O8 C104 N9 119.51(19) . . ?
O8 C104 O7 121.28(19) . . ?
C110 C105 C106 122.7(2) . . ?
N9 C105 C106 118.29(19) . . ?
N9 C105 C110 119.03(19) . . ?
C107 C106 C105 117.5(2) . . ?
C111 C106 C105 120.9(2) . . ?
C111 C106 C107 121.5(2) . . ?
H107 C107 C106 119.40(14) . . ?
C108 C107 C106 121.2(2) . . ?
C108 C107 H107 119.40(14) . . ?
H108 C108 C107 119.93(14) . . ?
C109 C108 C107 120.1(2) . . ?
C109 C108 H108 119.93(14) . . ?
H109 C109 C108 119.46(14) . . ?
C110 C109 C108 121.1(2) . . ?
C110 C109 H109 119.46(14) . . ?
C109 C110 C105 117.4(2) . . ?
C114 C110 C105 122.7(2) . . ?
C114 C110 C109 119.8(2) . . ?
H111 C111 C106 107.57(12) . . ?
C112 C111 C106 110.97(19) . . ?
C112 C111 H111 107.57(13) . . ?
C113 C111 C106 113.4(2) . . ?
C113 C111 H111 107.57(14) . . ?
C113 C111 C112 109.5(2) . . ?
H11d C112 C111 109.5 . . ?
H11e C112 C111 109.5 . . ?
H11e C112 H11d 109.5 . . ?
H11f C112 C111 109.5 . . ?
H11f C112 H11d 109.5 . . ?
H11f C112 H11e 109.5 . . ?
H11g C113 C111 109.5 . . ?
H11h C113 C111 109.5 . . ?
H11h C113 H11g 109.5 . . ?
H11i C113 C111 109.5 . . ?
H11i C113 H11g 109.5 . . ?
H11i C113 H11h 109.5 . . ?
H114 C114 C110 107.75(12) . . ?
C115 C114 C110 112.40(19) . . ?
C115 C114 H114 107.75(15) . . ?
C116 C114 C110 110.5(2) . . ?
C116 C114 H114 107.75(14) . . ?
C116 C114 C115 110.5(2) . . ?
H11j C115 C114 109.5 . . ?
H11k C115 C114 109.5 . . ?
H11k C115 H11j 109.5 . . ?
H11l C115 C114 109.5 . . ?
H11l C115 H11j 109.5 . . ?
H11l C115 H11k 109.5 . . ?
H11m C116 C114 109.5 . . ?
H11n C116 C114 109.5 . . ?
H11n C116 H11m 109.5 . . ?
H11o C116 C114 109.5 . . ?
H11o C116 H11m 109.5 . . ?
H11o C116 H11n 109.5 . . ?
N9 C117 H117 119.36(11) . . ?
N10 C117 H117 119.36(13) . . ?
N10 C117 N9 121.3(2) . . ?
C123 C118 C119 120.5(2) . . ?
N10 C118 C119 117.2(2) . . ?
N10 C118 C123 122.1(2) . . ?
C120 C119 C118 118.6(2) . . ?
C124 C119 C118 121.7(2) . . ?
C124 C119 C120 119.7(2) . . ?
H120 C120 C119 119.15(17) . . ?
C121 C120 C119 121.7(3) . . ?
C121 C120 H120 119.15(16) . . ?
H121 C121 C120 120.23(16) . . ?
C122 C121 C120 119.5(2) . . ?
C122 C121 H121 120.23(17) . . ?
H122 C122 C121 119.25(17) . . ?
C123 C122 C121 121.5(3) . . ?
C123 C122 H122 119.25(16) . . ?
C122 C123 C118 118.0(2) . . ?
C127 C123 C118 123.5(2) . . ?
C127 C123 C122 118.5(2) . . ?
H124 C124 C119 108.01(13) . . ?
C125 C124 C119 112.3(2) . . ?
C125 C124 H124 108.01(16) . . ?
C126 C124 C119 110.8(2) . . ?
C126 C124 H124 108.01(15) . . ?
C126 C124 C125 109.6(2) . . ?
H12d C125 C124 109.5 . . ?
H12e C125 C124 109.5 . . ?
H12e C125 H12d 109.5 . . ?
H12f C125 C124 109.5 . . ?
H12f C125 H12d 109.5 . . ?
H12f C125 H12e 109.5 . . ?
H12g C126 C124 109.5 . . ?
H12h C126 C124 109.5 . . ?
H12h C126 H12g 109.5 . . ?
H12i C126 C124 109.5 . . ?
H12i C126 H12g 109.5 . . ?
H12i C126 H12h 109.5 . . ?
H127 C127 C123 108.05(13) . . ?
C128 C127 C123 110.8(2) . . ?
C128 C127 H127 108.05(15) . . ?
C129 C127 C123 111.5(2) . . ?
C129 C127 H127 108.05(15) . . ?
C129 C127 C128 110.3(2) . . ?
H12j C128 C127 109.5 . . ?
H12k C128 C127 109.5 . . ?
H12k C128 H12j 109.5 . . ?
H12l C128 C127 109.5 . . ?
H12l C128 H12j 109.5 . . ?
H12l C128 H12k 109.5 . . ?
H12m C129 C127 109.5 . . ?
H12n C129 C127 109.5 . . ?
H12n C129 H12m 109.5 . . ?
H12o C129 C127 109.5 . . ?
H12o C129 H12m 109.5 . . ?
H12o C129 H12n 109.5 . . ?
H14b C144 H14a 109.5 . . ?
H14c C144 H14a 109.5 . . ?
H14c C144 H14b 109.5 . . ?
C145 C144 H14a 109.5 . . ?
C145 C144 H14b 109.5 . . ?
C145 C144 H14c 109.5 . . ?
H14d C145 C144 108.9(4) . . ?
H14e C145 C144 108.9(6) . . ?
H14e C145 H14d 107.8 . . ?
C146 C145 C144 113.2(8) . . ?
C146 C145 H14d 108.9(3) . . ?
C146 C145 H14e 108.9(4) . . ?
H14f C146 C145 109.2(5) . . ?
H14g C146 C145 109.2(4) . . ?
H14g C146 H14f 107.9 . . ?
C147 C146 C145 111.9(5) . . ?
C147 C146 H14f 109.2(4) . . ?
C147 C146 H14g 109.2(3) . . ?
H14h C147 C146 108.7(3) . . ?
H14i C147 C146 108.7(4) . . ?
H14i C147 H14h 107.6 . . ?
C148 C147 C146 114.4(4) . . ?
C148 C147 H14h 108.7(3) . . ?
C148 C147 H14i 108.7(3) . . ?
H14j C148 C147 108.7(3) . . ?
H14k C148 C147 108.7(3) . . ?
H14k C148 H14j 107.6 . . ?
C149 C148 C147 114.2(4) . . ?
C149 C148 H14j 108.7(3) . . ?
C149 C148 H14k 108.7(3) . . ?
H14l C149 C148 109.5 . . ?
H14m C149 C148 109.5 . . ?
H14m C149 H14l 109.5 . . ?
H14n C149 C148 109.5 . . ?
H14n C149 H14l 109.5 . . ?
H14n C149 H14m 109.5 . . ?
H15b C150 H15a 109.5 . . ?
H15c C150 H15a 109.5 . . ?
H15c C150 H15b 109.5 . . ?
C151 C150 H15a 109.5 . . ?
C151 C150 H15b 109.5 . . ?
C151 C150 H15c 109.5 . . ?
H15d C151 C150 108.0(3) . . ?
H15e C151 C150 108.0(3) . . ?
H15e C151 H15d 107.3 . . ?
C152 C151 C150 117.0(5) . . ?
C152 C151 H15d 108.0(2) . . ?
C152 C151 H15e 108.0(2) . . ?
H15f C152 C151 108.7(2) . . ?
H15g C152 C151 108.7(2) . . ?
H15g C152 H15f 107.6 . . ?
C153 C152 C151 114.2(4) . . ?
C153 C152 H15f 108.7(2) . . ?
C153 C152 H15g 108.7(3) . . ?
H15h C153 C152 108.8(2) . . ?
H15i C153 C152 108.8(3) . . ?
H15i C153 H15h 107.7 . . ?
C154 C153 C152 113.7(5) . . ?
C154 C153 H15h 108.8(3) . . ?
C154 C153 H15i 108.8(4) . . ?
H15j C154 C153 108.6(3) . . ?
H15k C154 C153 108.6(4) . . ?
H15k C154 H15j 107.6 . . ?
C155 C154 C153 114.7(5) . . ?
C155 C154 H15j 108.6(5) . . ?
C155 C154 H15k 108.6(6) . . ?
H15l C155 C154 109.5 . . ?
H15m C155 C154 109.5 . . ?
H15m C155 H15l 109.5 . . ?
H15n C155 C154 109.5 . . ?
H15n C155 H15l 109.5 . . ?
H15n C155 H15m 109.5 . . ?
C13 N1 C1 117.51(17) . . ?
Fe2 N1 C1 122.08(13) . . ?
Fe2 N1 C13 120.39(14) . . ?
C14 N2 C13 123.09(18) . . ?
H2 N2 C13 118.46(12) . . ?
H2 N2 C14 118.46(11) . . ?
C27 N3 C26 120.04(17) . . ?
C39 N3 C26 119.65(18) . . ?
C39 N3 C27 120.07(18) . . ?
C40 N4 C39 116.93(19) . . ?
C53 N5 C52 120.24(18) . . ?
C65 N5 C52 119.63(18) . . ?
C65 N5 C53 120.12(17) . . ?
C66 N6 C65 117.6(2) . . ?
C79 N7 C78 121.29(17) . . ?
C91 N7 C78 119.39(17) . . ?
C91 N7 C79 119.20(17) . . ?
C92 N8 C91 116.90(18) . . ?
C105 N9 C104 119.20(17) . . ?
C117 N9 C104 120.18(17) . . ?
C117 N9 C105 120.61(17) . . ?
C118 N10 C117 117.41(19) . . ?
Fe2 O1 C26 128.74(14) . . ?
Fe1 O2 C26 130.91(14) . . ?
Fe2 O3 C52 126.06(14) . . ?
Fe1 O4 C52 131.28(14) . . ?
Fe2 O5 C78 115.98(13) . . ?
Fe1 O6 C78 125.15(13) . . ?
Fe1 O7 C104 86.13(12) . . ?
Fe1 O8 C104 90.04(12) . . ?
O1 Fe2 N1 93.48(6) . . ?
O3 Fe2 N1 119.67(7) . . ?
O3 Fe2 O1 104.05(6) . . ?
O5 Fe2 N1 110.32(6) . . ?
O5 Fe2 O1 122.80(6) . . ?
O5 Fe2 O3 106.97(6) . . ?
O4 Fe1 O2 99.72(6) . . ?
O6 Fe1 O2 92.94(6) . . ?
O6 Fe1 O4 96.76(6) . . ?
O7 Fe1 O2 100.42(6) . . ?
O7 Fe1 O4 97.93(6) . . ?
O7 Fe1 O6 158.14(6) . . ?
O8 Fe1 O2 131.32(6) . . ?
O8 Fe1 O4 126.47(6) . . ?
O8 Fe1 O6 95.64(6) . . ?
O8 Fe1 O7 62.55(6) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 382 electrons were found in a volume of 2349 A 
per unit cell. This is consistent with the presence of 4 C6H14 per Unit Cell 
account for 382 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 0.000 0.500 1051.9 190.7 '4 C6H14'
2 0.500 0.500 0.000 1051.9 190.7 '4 C6H14'
3 0.170 0.591 0.519 61.2 0.0 '0 C6H14'
4 0.330 0.091 0.981 61.2 0.0 '0 C6H14'
5 0.670 0.909 0.019 61.2 0.0 '0 C6H14'
6 0.830 0.409 0.481 61.2 0.0 '0 C6H14'
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_olex2_submission_special_instructions 'No special instructions were received'
