# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_njz_pe_41
_database_code_depnum_ccdc_archive 'CCDC 2357074'
loop_
_audit_author_name
_audit_author_address
'Jon Kitchen'
;Auckland University of Technology
New Zealand
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H70 Fe N4 O4, C H2 Cl2, N O3'
_chemical_formula_sum            'C57 H72 Cl2 Fe N5 O7'
_chemical_formula_weight         1065.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     'EV-BA6863-002 Block'
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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   10.1982(3)
_cell_length_b                   15.7867(6)
_cell_length_c                   35.2740(11)
_cell_angle_alpha                87.532(3)
_cell_angle_beta                 83.977(3)
_cell_angle_gamma                72.535(3)
_cell_volume                     5386.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4850
_cell_measurement_theta_min      2.1160
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56242
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  69.00   1.00   60.00    --  -20.00  72.00 -30.00  132
  2  ω   -109.00  23.00   1.00   60.00    --  -20.00 -72.00  90.00  132
  3  ω    -36.00  22.00   1.00   60.00    --  -20.00 -38.00 -60.00   58
  4  ω    -36.00  22.00   1.00   60.00    --  -20.00 -38.00 -60.00   58
  5  ω      7.00  56.00   1.00   60.00    --  -20.00  57.00-120.00   49
  6  ω   -103.00 -48.00   1.00   60.00    --  -20.00 -57.00 120.00   55
  7  ω    -62.00 -36.00   1.00   60.00    --  -20.00  72.00  90.00   26
  8  ω     14.00  40.00   1.00   60.00    --  -20.00  72.00  90.00   26
  9  ω    -54.00  19.00   1.00   60.00    --  -20.00 -57.00 150.00   73
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0508089000
_diffrn_orient_matrix_UB_12      0.0238161000
_diffrn_orient_matrix_UB_13      0.0141249000
_diffrn_orient_matrix_UB_21      -0.0478660000
_diffrn_orient_matrix_UB_22      0.0138942000
_diffrn_orient_matrix_UB_23      -0.0138895000
_diffrn_orient_matrix_UB_31      -0.0222166000
_diffrn_orient_matrix_UB_32      -0.0381919000
_diffrn_orient_matrix_UB_33      0.0040591000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12133
_reflns_number_total             20438
_reflns_odcompleteness_completeness 95.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         20438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+4.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17A,H17B), C118(H11A,H11B), C117(H11C,H11D), C120(H12A,
 H12B), C122(H12C,H12D), C119(H11E,H11F), C46(H46A,H46B), C121(H12E,H12F),
 C48(H48A,H48B), C123(H12G,H12H), C154(H15A,H15B), C148(H14A,H14B), C47(H47A,
 H47B), C126(H12I,H12J), C125(H12K,H12L), C127(H12M,H12N), C151(H15C,H15D),
 C45(H45A,H45B), C25(H25A,H25B), C24(H24A,H24B), C153(H15E,H15F), C149(H14C,
 H14D), C124(H12O,H12P), C152(H15G,H15H), C51(H51A,H51B), C53(H53A,H53B),
 C145(H14E,H14F), C147(H14G,H14H), C49(H49A,H49B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B), C26(H26A,H26B), C146(H14I,H14J), C23(H23A,H23B),
 C155(H15I,H15J), C52(H52A,H52B), C50(H50A,H50B), C150(H15K,H15L), C55(H55A,
 H55B), C54(H54A,H54B), C20(H20A,H20B), C27(H27A,H27B), C400(H40C,H40D),
 C401(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C116(H116), C110(H110), C115(H115), C105(H105), C29(H29), C38(H38),
 C130(H130), C141(H141), C113(H113), C10(H10), C41(H41), C131(H131), C16(H16),
 C15(H15), C135(H135), C143(H143), C133(H133), C102(H102), C31(H31), C3(H3),
 C138(H138), C134(H134), C13(H13), C107(H107), C1(H1), C35(H35), C103(H103),
 C2(H2), C30(H30), C129(H129), C106(H106), C144(H144), C101(H101), C7(H7),
 C33(H33), C44(H44), C34(H34), C5(H5), C6(H6), C43(H43)
2.c Idealised Me refined as rotating group:
 C156(H15M,H15N,H15O), C128(H12Q,H12R,H12S), C28(H28A,H28B,H28C), C56(H56A,
 H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe -0.05440(6) 0.80558(4) 0.16261(2) 0.02220(16) Uani 1 1 d . . . . .
Fe1 Fe 0.84146(6) 0.33520(4) 0.11496(2) 0.02319(17) Uani 1 1 d . . . . .
Cl3 Cl 0.97945(15) 0.86138(12) 0.31825(5) 0.0755(5) Uani 1 1 d . . . . .
Cl4 Cl 1.06019(17) 1.02176(12) 0.30113(5) 0.0752(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52084(16) 0.05024(15) 0.14728(5) 0.0850(6) Uani 1 1 d . . . . .
Cl2 Cl 0.4445(2) 0.24267(15) 0.13144(6) 0.1031(8) Uani 1 1 d . . . . .
O102 O 0.4393(3) 0.8144(2) 0.26407(8) 0.0275(7) Uani 1 1 d . . . . .
O103 O -0.1279(3) 0.92884(19) 0.17143(8) 0.0243(7) Uani 1 1 d . . . . .
O101 O 0.0624(3) 0.79156(19) 0.20144(8) 0.0236(7) Uani 1 1 d . . . . .
O200 O 0.5738(3) 0.6173(2) 0.05591(9) 0.0318(8) Uani 1 1 d . . . . .
O104 O -0.3391(3) 1.18623(19) 0.24647(9) 0.0291(7) Uani 1 1 d . . . . .
O1 O 0.6723(3) 0.36196(19) 0.14707(9) 0.0296(7) Uani 1 1 d . . . . .
O2 O 0.2754(3) 0.4915(2) 0.22739(9) 0.0305(8) Uani 1 1 d . . . . .
O3 O 0.9605(3) 0.31656(19) 0.15515(8) 0.0270(7) Uani 1 1 d . . . . .
O4 O 1.2680(3) 0.1966(2) 0.24891(9) 0.0331(8) Uani 1 1 d . . . . .
O202 O 0.3859(3) 0.6992(2) 0.08701(9) 0.0370(8) Uani 1 1 d . . . . .
O201 O 0.4009(3) 0.5645(2) 0.07153(9) 0.0385(8) Uani 1 1 d . . . . .
N2 N 0.8031(3) 0.4732(2) 0.10491(10) 0.0217(8) Uani 1 1 d . . . . .
N102 N 0.0706(3) 0.8357(2) 0.12322(10) 0.0226(8) Uani 1 1 d . . . . .
N101 N -0.1685(3) 0.8123(2) 0.12031(10) 0.0219(8) Uani 1 1 d . . . . .
N4 N 0.8837(3) 0.1958(2) 0.11380(10) 0.0251(8) Uani 1 1 d . . . . .
N3 N 0.7405(3) 0.3180(2) 0.06769(10) 0.0242(8) Uani 1 1 d . . . . .
O301 O 0.2006(4) 0.0426(3) 0.07875(11) 0.0555(12) Uani 1 1 d . . . . .
N104 N -0.1814(3) 0.7734(2) 0.20075(10) 0.0219(8) Uani 1 1 d . . . . .
N103 N 0.0148(3) 0.6760(2) 0.15455(10) 0.0229(8) Uani 1 1 d . . . . .
N1 N 1.0152(3) 0.3428(2) 0.07598(10) 0.0239(8) Uani 1 1 d . . . . .
N200 N 0.4519(4) 0.6268(3) 0.07160(10) 0.0289(9) Uani 1 1 d . . . . .
O302 O 0.3678(4) -0.0639(3) 0.06051(12) 0.0592(11) Uani 1 1 d . . . . .
O300 O 0.3623(4) 0.0694(3) 0.03914(14) 0.0706(13) Uani 1 1 d . . . . .
C114 C 0.3642(4) 0.8269(3) 0.23335(12) 0.0243(10) Uani 1 1 d . . . . .
C32 C 0.6604(4) 0.2118(3) 0.03567(13) 0.0268(10) Uani 1 1 d . . . . .
C109 C -0.1065(4) 0.8313(3) 0.08586(12) 0.0236(10) Uani 1 1 d . . . . .
N300 N 0.3033(5) 0.0181(3) 0.06179(17) 0.0550(14) Uani 1 1 d . . . . .
C18 C 0.0844(4) 0.5326(3) 0.27447(12) 0.0281(11) Uani 1 1 d . . . . .
H18A H 0.138459 0.484117 0.290409 0.034 Uiso 1 1 calc R U . . .
H18B H 0.027562 0.507743 0.259645 0.034 Uiso 1 1 calc R U . . .
C116 C 0.3587(4) 0.8703(3) 0.16750(13) 0.0251(10) Uani 1 1 d . . . . .
H116 H 0.398457 0.893098 0.145317 0.030 Uiso 1 1 calc R U . . .
C108 C 0.0250(4) 0.8443(3) 0.08592(12) 0.0231(10) Uani 1 1 d . . . . .
C137 C -0.0612(4) 0.6299(3) 0.17653(12) 0.0211(9) Uani 1 1 d . . . . .
C11 C 0.5930(4) 0.5210(3) 0.14861(12) 0.0225(10) Uani 1 1 d . . . . .
C136 C -0.1742(4) 0.6824(3) 0.20128(12) 0.0220(10) Uani 1 1 d . . . . .
C104 C -0.1709(4) 0.8384(3) 0.05194(12) 0.0255(10) Uani 1 1 d . . . . .
C140 C -0.2092(4) 0.9657(3) 0.20177(12) 0.0217(9) Uani 1 1 d . . . . .
C36 C 0.8091(4) 0.1660(3) 0.08790(12) 0.0246(10) Uani 1 1 d . . . . .
C37 C 0.7365(4) 0.2329(3) 0.06298(12) 0.0247(10) Uani 1 1 d . . . . .
C110 C 0.1833(4) 0.8543(3) 0.12911(12) 0.0236(10) Uani 1 1 d . . . . .
H110 H 0.233000 0.874305 0.108092 0.028 Uiso 1 1 calc R U . . .
C115 C 0.4209(4) 0.8616(3) 0.20033(12) 0.0265(10) Uani 1 1 d . . . . .
H115 H 0.502257 0.878837 0.200990 0.032 Uiso 1 1 calc R U . . .
C105 C -0.1017(4) 0.8614(3) 0.01760(13) 0.0293(11) Uani 1 1 d . . . . .
H105 H -0.142759 0.867489 -0.005712 0.035 Uiso 1 1 calc R U . . .
C39 C 1.0482(4) 0.1581(3) 0.16160(12) 0.0264(10) Uani 1 1 d . . . . .
C8 C 0.9005(4) 0.4993(3) 0.07909(12) 0.0233(10) Uani 1 1 d . . . . .
C29 C 0.6691(4) 0.3822(3) 0.04604(12) 0.0275(10) Uani 1 1 d . . . . .
H29 H 0.666450 0.441649 0.050509 0.033 Uiso 1 1 calc R U . . .
C38 C 0.9723(4) 0.1383(3) 0.13358(13) 0.0272(11) Uani 1 1 d . . . . .
H38 H 0.987172 0.077315 0.128653 0.033 Uiso 1 1 calc R U . . .
C130 C 0.1625(4) 0.5363(3) 0.13088(12) 0.0237(10) Uani 1 1 d . . . . .
H130 H 0.242126 0.505071 0.115048 0.028 Uiso 1 1 calc R U . . .
C142 C -0.3175(4) 1.0999(3) 0.23775(12) 0.0254(10) Uani 1 1 d . . . . .
C17 C 0.1822(4) 0.5672(3) 0.24732(13) 0.0310(11) Uani 1 1 d . . . . .
H17A H 0.130200 0.610586 0.229065 0.037 Uiso 1 1 calc R U . . .
H17B H 0.234186 0.596928 0.261604 0.037 Uiso 1 1 calc R U . . .
C141 C -0.2282(4) 1.0562(3) 0.20770(12) 0.0222(10) Uani 1 1 d . . . . .
H141 H -0.179383 1.087552 0.190959 0.027 Uiso 1 1 calc R U . . .
C113 C 0.2424(4) 0.8062(3) 0.23309(12) 0.0237(10) Uani 1 1 d . . . . .
H113 H 0.202527 0.785622 0.255820 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7011(4) 0.5351(3) 0.12236(12) 0.0237(10) Uani 1 1 d . . . . .
H10 H 0.699041 0.594940 0.117003 0.028 Uiso 1 1 calc R U . . .
C41 C 1.1147(4) 0.2597(3) 0.20045(12) 0.0259(10) Uani 1 1 d . . . . .
H41 H 1.110387 0.318429 0.206844 0.031 Uiso 1 1 calc R U . . .
C118 C 0.4930(4) 0.7585(3) 0.32662(12) 0.0302(11) Uani 1 1 d . . . . .
H11A H 0.545549 0.802257 0.325630 0.036 Uiso 1 1 calc R U . . .
H11B H 0.557901 0.700558 0.318338 0.036 Uiso 1 1 calc R U . . .
C131 C 0.0862(4) 0.4905(3) 0.15143(12) 0.0249(10) Uani 1 1 d . . . . .
H131 H 0.111567 0.427580 0.149954 0.030 Uiso 1 1 calc R U . . .
C40 C 1.0391(4) 0.2459(3) 0.17154(12) 0.0256(10) Uani 1 1 d . . . . .
C16 C 0.4934(4) 0.5965(3) 0.16488(12) 0.0251(10) Uani 1 1 d . . . . .
H16 H 0.499431 0.653803 0.157308 0.030 Uiso 1 1 calc R U . . .
C42 C 1.1957(4) 0.1879(3) 0.21965(13) 0.0300(11) Uani 1 1 d . . . . .
C15 C 0.3874(4) 0.5896(3) 0.19149(12) 0.0275(10) Uani 1 1 d . . . . .
H15 H 0.322847 0.641323 0.202564 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5810(4) 0.4354(3) 0.15991(12) 0.0259(10) Uani 1 1 d . . . . .
C139 C -0.2762(4) 0.9186(3) 0.22865(12) 0.0232(10) Uani 1 1 d . . . . .
C135 C -0.2593(4) 0.6413(3) 0.22243(12) 0.0263(10) Uani 1 1 d . . . . .
H135 H -0.336628 0.675604 0.238206 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0160(4) 0.4266(3) 0.06497(12) 0.0228(10) Uani 1 1 d . . . . .
C132 C -0.0328(4) 0.5376(3) 0.17537(12) 0.0241(10) Uani 1 1 d . . . . .
C143 C -0.3929(4) 1.0557(3) 0.26214(13) 0.0283(11) Uani 1 1 d . . . . .
H143 H -0.458702 1.087325 0.281591 0.034 Uiso 1 1 calc R U . . .
C111 C 0.2353(4) 0.8463(3) 0.16540(12) 0.0215(10) Uani 1 1 d . . . . .
C133 C -0.1222(4) 0.4971(3) 0.19827(12) 0.0258(10) Uani 1 1 d . . . . .
H133 H -0.105361 0.434574 0.197935 0.031 Uiso 1 1 calc R U . . .
C112 C 0.1761(4) 0.8154(3) 0.19901(12) 0.0226(10) Uani 1 1 d . . . . .
C102 C -0.3627(4) 0.8056(3) 0.08873(13) 0.0291(11) Uani 1 1 d . . . . .
H102 H -0.450358 0.795437 0.090521 0.035 Uiso 1 1 calc R U . . .
C117 C 0.3815(4) 0.7879(3) 0.29992(12) 0.0308(11) Uani 1 1 d . . . . .
H11C H 0.343404 0.738464 0.295994 0.037 Uiso 1 1 calc R U . . .
H11D H 0.305469 0.838265 0.311017 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5930(4) 0.2813(3) 0.01173(13) 0.0294(11) Uani 1 1 d . . . . .
H31 H 0.544344 0.269316 -0.007945 0.035 Uiso 1 1 calc R U . . .
C3 C 1.2353(4) 0.3685(3) 0.02789(13) 0.0313(11) Uani 1 1 d . . . . .
H3 H 1.310041 0.376232 0.011064 0.038 Uiso 1 1 calc R U . . .
C138 C -0.2596(4) 0.8263(3) 0.22684(12) 0.0245(10) Uani 1 1 d . . . . .
H138 H -0.309422 0.801199 0.246133 0.029 Uiso 1 1 calc R U . . .
C134 C -0.2329(4) 0.5494(3) 0.22085(13) 0.0281(10) Uani 1 1 d . . . . .
H134 H -0.292786 0.522201 0.235714 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4718(4) 0.4293(3) 0.18636(12) 0.0267(10) Uani 1 1 d . . . . .
H13 H 0.462701 0.372573 0.193772 0.032 Uiso 1 1 calc R U . . .
C4 C 1.1247(4) 0.4432(3) 0.04051(12) 0.0267(10) Uani 1 1 d . . . . .
C120 C 0.5336(4) 0.6969(3) 0.39471(12) 0.0288(11) Uani 1 1 d . . . . .
H12A H 0.569280 0.634516 0.386125 0.035 Uiso 1 1 calc R U . . .
H12B H 0.612741 0.721214 0.393587 0.035 Uiso 1 1 calc R U . . .
C107 C 0.0895(4) 0.8652(3) 0.05239(12) 0.0258(10) Uani 1 1 d . . . . .
H107 H 0.178250 0.873351 0.052005 0.031 Uiso 1 1 calc R U . . .
C1 C 1.1220(4) 0.2748(3) 0.06396(12) 0.0257(10) Uani 1 1 d . . . . .
H1 H 1.122364 0.216504 0.071962 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7942(4) 0.0824(3) 0.08687(14) 0.0311(11) Uani 1 1 d . . . . .
H35 H 0.838093 0.037867 0.104249 0.037 Uiso 1 1 calc R U . . .
C103 C -0.3032(4) 0.8260(3) 0.05452(13) 0.0301(11) Uani 1 1 d . . . . .
H103 H -0.350816 0.831968 0.032342 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3768(4) 0.5052(3) 0.20184(12) 0.0272(10) Uani 1 1 d . . . . .
C122 C 0.5614(4) 0.6367(3) 0.46318(12) 0.0277(10) Uani 1 1 d . . . . .
H12C H 0.584286 0.574809 0.454360 0.033 Uiso 1 1 calc R U . . .
H12D H 0.648958 0.651881 0.462831 0.033 Uiso 1 1 calc R U . . .
C2 C 1.2346(4) 0.2857(3) 0.03987(13) 0.0307(11) Uani 1 1 d . . . . .
H2 H 1.309778 0.235507 0.031997 0.037 Uiso 1 1 calc R U . . .
C119 C 0.4315(4) 0.7500(3) 0.36757(13) 0.0331(11) Uani 1 1 d . . . . .
H11E H 0.388483 0.810433 0.377919 0.040 Uiso 1 1 calc R U . . .
H11F H 0.357238 0.721769 0.366994 0.040 Uiso 1 1 calc R U . . .
C46 C 1.3336(4) 0.2817(3) 0.29407(13) 0.0327(11) Uani 1 1 d . . . . .
H46A H 1.327251 0.342838 0.301202 0.039 Uiso 1 1 calc R U . . .
H46B H 1.432361 0.249522 0.287578 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5970(4) 0.3660(3) 0.01662(13) 0.0298(11) Uani 1 1 d . . . . .
H30 H 0.551946 0.412965 0.000427 0.036 Uiso 1 1 calc R U . . .
C129 C 0.1260(4) 0.6295(3) 0.13254(12) 0.0252(10) Uani 1 1 d . . . . .
H129 H 0.181268 0.660061 0.117738 0.030 Uiso 1 1 calc R U . . .
C121 C 0.4703(4) 0.6984(3) 0.43567(12) 0.0301(11) Uani 1 1 d . . . . .
H12E H 0.383464 0.682335 0.436021 0.036 Uiso 1 1 calc R U . . .
H12F H 0.445857 0.759854 0.445094 0.036 Uiso 1 1 calc R U . . .
C106 C 0.0250(5) 0.8745(3) 0.01861(13) 0.0303(11) Uani 1 1 d . . . . .
H106 H 0.070314 0.890411 -0.004283 0.036 Uiso 1 1 calc R U . . .
C48 C 1.3414(4) 0.2412(3) 0.36470(13) 0.0323(11) Uani 1 1 d . . . . .
H48A H 1.316032 0.304149 0.372249 0.039 Uiso 1 1 calc R U . . .
H48B H 1.443295 0.219502 0.359755 0.039 Uiso 1 1 calc R U . . .
C144 C -0.3721(4) 0.9675(3) 0.25804(13) 0.0279(11) Uani 1 1 d . . . . .
H144 H -0.422489 0.937722 0.275092 0.033 Uiso 1 1 calc R U . . .
C123 C 0.4934(4) 0.6424(3) 0.50390(12) 0.0290(11) Uani 1 1 d . . . . .
H12G H 0.473774 0.703987 0.512805 0.035 Uiso 1 1 calc R U . . .
H12H H 0.403855 0.630054 0.503820 0.035 Uiso 1 1 calc R U . . .
C101 C -0.2922(4) 0.7998(3) 0.12113(13) 0.0265(10) Uani 1 1 d . . . . .
H101 H -0.334741 0.786250 0.144934 0.032 Uiso 1 1 calc R U . . .
C154 C -0.1742(4) 1.0835(3) 0.52093(13) 0.0302(11) Uani 1 1 d . . . . .
H15A H -0.275269 1.093621 0.524417 0.036 Uiso 1 1 calc R U . . .
H15B H -0.130813 1.022202 0.511663 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8956(4) 0.5834(3) 0.06659(12) 0.0283(11) Uani 1 1 d . . . . .
H7 H 0.817067 0.631661 0.074341 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6522(4) 0.1240(3) 0.03459(14) 0.0323(11) Uani 1 1 d . . . . .
H33 H 0.603380 0.108032 0.015946 0.039 Uiso 1 1 calc R U . . .
C148 C -0.2329(5) 1.2495(3) 0.31498(13) 0.0315(11) Uani 1 1 d . . . . .
H14A H -0.334756 1.267440 0.320175 0.038 Uiso 1 1 calc R U . . .
H14B H -0.202269 1.187284 0.306177 0.038 Uiso 1 1 calc R U . . .
C47 C 1.2788(5) 0.2361(3) 0.32823(13) 0.0353(12) Uani 1 1 d . . . . .
H47A H 1.177568 0.263259 0.332534 0.042 Uiso 1 1 calc R U . . .
H47B H 1.296185 0.172806 0.322137 0.042 Uiso 1 1 calc R U . . .
C126 C 0.5864(4) 0.5270(3) 0.60202(13) 0.0324(11) Uani 1 1 d . . . . .
H12I H 0.676901 0.537854 0.602454 0.039 Uiso 1 1 calc R U . . .
H12J H 0.603969 0.464818 0.594157 0.039 Uiso 1 1 calc R U . . .
C125 C 0.5063(4) 0.5884(3) 0.57294(12) 0.0293(11) Uani 1 1 d . . . . .
H12K H 0.487883 0.650381 0.581171 0.035 Uiso 1 1 calc R U . . .
H12L H 0.416052 0.577121 0.572622 0.035 Uiso 1 1 calc R U . . .
C127 C 0.5115(5) 0.5388(3) 0.64231(13) 0.0347(12) Uani 1 1 d . . . . .
H12M H 0.491184 0.601562 0.649684 0.042 Uiso 1 1 calc R U . . .
H12N H 0.422065 0.526400 0.641857 0.042 Uiso 1 1 calc R U . . .
C151 C -0.1574(5) 1.2018(3) 0.42160(13) 0.0324(11) Uani 1 1 d . . . . .
H15C H -0.055952 1.190400 0.418325 0.039 Uiso 1 1 calc R U . . .
H15D H -0.199318 1.263758 0.430309 0.039 Uiso 1 1 calc R U . . .
C45 C 1.2577(5) 0.2860(3) 0.25934(13) 0.0316(11) Uani 1 1 d . . . . .
H45A H 1.159505 0.320733 0.264889 0.038 Uiso 1 1 calc R U . . .
H45B H 1.298804 0.315631 0.238033 0.038 Uiso 1 1 calc R U . . .
C44 C 1.1331(4) 0.0875(3) 0.18210(13) 0.0323(11) Uani 1 1 d . . . . .
H44 H 1.140070 0.028279 0.175773 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0002(4) 0.3609(3) 0.48909(13) 0.0318(11) Uani 1 1 d . . . . .
H25A H 0.088807 0.374620 0.488956 0.038 Uiso 1 1 calc R U . . .
H25B H 0.021243 0.299834 0.479406 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0893(4) 0.4252(3) 0.46203(13) 0.0326(11) Uani 1 1 d . . . . .
H24A H -0.113026 0.486069 0.472117 0.039 Uiso 1 1 calc R U . . .
H24B H -0.176535 0.410146 0.461388 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7149(5) 0.0623(3) 0.06049(14) 0.0369(12) Uani 1 1 d . . . . .
H34 H 0.704544 0.004492 0.060601 0.044 Uiso 1 1 calc R U . . .
C153 C -0.1429(4) 1.1480(3) 0.49043(13) 0.0323(11) Uani 1 1 d . . . . .
H15E H -0.186646 1.209399 0.499598 0.039 Uiso 1 1 calc R U . . .
H15F H -0.041812 1.138147 0.486980 0.039 Uiso 1 1 calc R U . . .
C5 C 1.1184(4) 0.5318(3) 0.03005(13) 0.0285(11) Uani 1 1 d . . . . .
H5 H 1.192605 0.544047 0.014528 0.034 Uiso 1 1 calc R U . . .
C149 C -0.1701(5) 1.2540(3) 0.35174(14) 0.0358(12) Uani 1 1 d . . . . .
H14C H -0.202692 1.315875 0.360940 0.043 Uiso 1 1 calc R U . . .
H14D H -0.068345 1.237517 0.346440 0.043 Uiso 1 1 calc R U . . .
C124 C 0.5778(4) 0.5795(3) 0.53227(12) 0.0288(11) Uani 1 1 d . . . . .
H12O H 0.667840 0.591172 0.532351 0.035 Uiso 1 1 calc R U . . .
H12P H 0.596152 0.517660 0.523816 0.035 Uiso 1 1 calc R U . . .
C152 C -0.1920(4) 1.1398(3) 0.45224(13) 0.0313(11) Uani 1 1 d . . . . .
H15G H -0.293437 1.151390 0.455563 0.038 Uiso 1 1 calc R U . . .
H15H H -0.150434 1.077868 0.443447 0.038 Uiso 1 1 calc R U . . .
C51 C 1.3168(5) 0.1349(3) 0.46596(13) 0.0317(11) Uani 1 1 d . . . . .
H51A H 1.359540 0.073047 0.457240 0.038 Uiso 1 1 calc R U . . .
H51B H 1.215540 0.145640 0.469213 0.038 Uiso 1 1 calc R U . . .
C53 C 1.3328(5) 0.0789(3) 0.53387(13) 0.0306(11) Uani 1 1 d . . . . .
H53A H 1.381117 0.017913 0.524871 0.037 Uiso 1 1 calc R U . . .
H53B H 1.232399 0.086577 0.535748 0.037 Uiso 1 1 calc R U . . .
C145 C -0.2485(5) 1.2329(3) 0.22689(13) 0.0308(11) Uani 1 1 d . . . . .
H14E H -0.270077 1.245715 0.200144 0.037 Uiso 1 1 calc R U . . .
H14F H -0.151016 1.195946 0.226809 0.037 Uiso 1 1 calc R U . . .
C147 C -0.1934(5) 1.3090(3) 0.28314(14) 0.0373(12) Uani 1 1 d . . . . .
H14G H -0.209711 1.368849 0.293586 0.045 Uiso 1 1 calc R U . . .
H14H H -0.093212 1.284876 0.275409 0.045 Uiso 1 1 calc R U . . .
C49 C 1.2966(4) 0.1881(3) 0.39755(13) 0.0320(11) Uani 1 1 d . . . . .
H49A H 1.194397 0.206833 0.401122 0.038 Uiso 1 1 calc R U . . .
H49B H 1.327818 0.124646 0.390548 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0106(4) 0.6062(3) 0.30029(13) 0.0344(12) Uani 1 1 d . . . . .
H19A H 0.046691 0.633697 0.313649 0.041 Uiso 1 1 calc R U . . .
H19B H -0.068578 0.652679 0.284316 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0048(4) 0.5996(3) 0.04242(13) 0.0315(11) Uani 1 1 d . . . . .
H6 H 0.999368 0.658776 0.034585 0.038 Uiso 1 1 calc R U . . .
C21 C -0.0263(5) 0.4992(3) 0.35605(13) 0.0350(12) Uani 1 1 d . . . . .
H21A H -0.002794 0.441657 0.342920 0.042 Uiso 1 1 calc R U . . .
H21B H 0.061508 0.510372 0.360303 0.042 Uiso 1 1 calc R U . . .
C22 C -0.1045(4) 0.4915(3) 0.39467(13) 0.0341(12) Uani 1 1 d . . . . .
H22A H -0.135150 0.550379 0.406935 0.041 Uiso 1 1 calc R U . . .
H22B H -0.188034 0.474824 0.390616 0.041 Uiso 1 1 calc R U . . .
C43 C 1.2051(5) 0.1005(3) 0.21043(14) 0.0345(12) Uani 1 1 d . . . . .
H43 H 1.260765 0.051511 0.223755 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0656(5) 0.3634(3) 0.53027(13) 0.0336(12) Uani 1 1 d . . . . .
H26A H -0.087415 0.424450 0.540003 0.040 Uiso 1 1 calc R U . . .
H26B H -0.153569 0.348780 0.530574 0.040 Uiso 1 1 calc R U . . .
C146 C -0.2705(5) 1.3185(3) 0.24763(13) 0.0332(11) Uani 1 1 d . . . . .
H14I H -0.370556 1.344310 0.255139 0.040 Uiso 1 1 calc R U . . .
H14J H -0.241132 1.360939 0.229776 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0204(5) 0.4242(3) 0.42141(13) 0.0339(12) Uani 1 1 d . . . . .
H23A H 0.069542 0.435549 0.422305 0.041 Uiso 1 1 calc R U . . .
H23B H -0.001746 0.364187 0.410872 0.041 Uiso 1 1 calc R U . . .
C155 C -0.1245(5) 1.0911(3) 0.55942(13) 0.0350(12) Uani 1 1 d . . . . .
H15I H -0.023326 1.080812 0.556078 0.042 Uiso 1 1 calc R U . . .
H15J H -0.167895 1.152325 0.568838 0.042 Uiso 1 1 calc R U . . .
C52 C 1.3649(5) 0.1436(3) 0.50445(13) 0.0334(12) Uani 1 1 d . . . . .
H52A H 1.465950 0.133988 0.501332 0.040 Uiso 1 1 calc R U . . .
H52B H 1.320210 0.204770 0.513740 0.040 Uiso 1 1 calc R U . . .
C50 C 1.3499(5) 0.1971(3) 0.43510(13) 0.0327(11) Uani 1 1 d . . . . .
H50A H 1.309271 0.259002 0.443900 0.039 Uiso 1 1 calc R U . . .
H50B H 1.451295 0.185147 0.431057 0.039 Uiso 1 1 calc R U . . .
C150 C -0.2067(5) 1.1929(3) 0.38302(13) 0.0343(12) Uani 1 1 d . . . . .
H15K H -0.166202 1.130637 0.374601 0.041 Uiso 1 1 calc R U . . .
H15L H -0.308324 1.205361 0.386260 0.041 Uiso 1 1 calc R U . . .
C55 C 1.3428(5) 0.0200(4) 0.60192(14) 0.0434(13) Uani 1 1 d . . . . .
H55A H 1.242316 0.027644 0.604386 0.052 Uiso 1 1 calc R U . . .
H55B H 1.390567 -0.040139 0.591891 0.052 Uiso 1 1 calc R U . . .
C156 C -0.1570(5) 1.0264(3) 0.58914(14) 0.0418(13) Uani 1 1 d . . . . .
H15M H -0.114463 0.965533 0.580065 0.063 Uiso 1 1 calc R U . . .
H15N H -0.257287 1.038073 0.593610 0.063 Uiso 1 1 calc R U . . .
H15O H -0.120277 1.033612 0.612977 0.063 Uiso 1 1 calc R U . . .
C54 C 1.3728(5) 0.0879(3) 0.57348(13) 0.0362(12) Uani 1 1 d . . . . .
H54A H 1.472786 0.081757 0.571684 0.043 Uiso 1 1 calc R U . . .
H54B H 1.322225 0.148087 0.583014 0.043 Uiso 1 1 calc R U . . .
C20 C -0.1045(5) 0.5722(3) 0.32989(14) 0.0384(13) Uani 1 1 d . . . . .
H20A H -0.162440 0.622607 0.345668 0.046 Uiso 1 1 calc R U . . .
H20B H -0.166893 0.549141 0.316429 0.046 Uiso 1 1 calc R U . . .
C128 C 0.5903(5) 0.4804(4) 0.67222(14) 0.0466(14) Uani 1 1 d . . . . .
H12Q H 0.612014 0.418047 0.665107 0.070 Uiso 1 1 calc R U . . .
H12R H 0.534028 0.490193 0.696829 0.070 Uiso 1 1 calc R U . . .
H12S H 0.676178 0.494972 0.674222 0.070 Uiso 1 1 calc R U . . .
C27 C 0.0261(5) 0.2996(3) 0.55665(14) 0.0384(12) Uani 1 1 d . . . . .
H27A H 0.113384 0.314894 0.556673 0.046 Uiso 1 1 calc R U . . .
H27B H 0.049374 0.238681 0.546614 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0392(5) 0.3004(4) 0.59729(14) 0.0458(14) Uani 1 1 d . . . . .
H28A H -0.120478 0.279273 0.597898 0.069 Uiso 1 1 calc R U . . .
H28B H -0.067205 0.361097 0.607022 0.069 Uiso 1 1 calc R U . . .
H28C H 0.027756 0.261454 0.613249 0.069 Uiso 1 1 calc R U . . .
C56 C 1.3869(6) 0.0264(4) 0.64094(15) 0.0580(16) Uani 1 1 d . . . . .
H56A H 1.486176 0.019524 0.638802 0.087 Uiso 1 1 calc R U . . .
H56B H 1.367473 -0.020648 0.657532 0.087 Uiso 1 1 calc R U . . .
H56C H 1.335861 0.084450 0.651822 0.087 Uiso 1 1 calc R U . . .
C400 C 0.4116(6) 0.1443(4) 0.12378(17) 0.0578(17) Uani 1 1 d . . . . .
H40C H 0.423866 0.133217 0.096034 0.069 Uiso 1 1 calc R U . . .
H40D H 0.314059 0.150203 0.132840 0.069 Uiso 1 1 calc R U . . .
C401 C 0.9649(6) 0.9531(4) 0.28789(17) 0.0595(17) Uani 1 1 d . . . . .
H40A H 0.866383 0.988206 0.288187 0.071 Uiso 1 1 calc R U . . .
H40B H 0.998141 0.932373 0.261529 0.071 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
Fe2 O103 1.890(3) . ?
Fe2 O101 1.872(3) . ?
Fe2 N102 1.928(3) . ?
Fe2 N101 1.967(4) . ?
Fe2 N104 1.928(3) . ?
Fe2 N103 1.976(3) . ?
Fe1 O1 1.906(3) . ?
Fe1 O3 1.919(3) . ?
Fe1 N2 2.115(3) . ?
Fe1 N4 2.113(4) . ?
Fe1 N3 2.117(4) . ?
Fe1 N1 2.156(3) . ?
Cl3 C401 1.743(6) . ?
Cl4 C401 1.763(6) . ?
Cl1 C400 1.796(6) . ?
Cl2 C400 1.723(6) . ?
O102 C114 1.365(5) . ?
O102 C117 1.438(5) . ?
O103 C140 1.323(5) . ?
O101 C112 1.315(5) . ?
O200 N200 1.275(4) . ?
O104 C142 1.357(5) . ?
O104 C145 1.450(5) . ?
O1 C12 1.313(5) . ?
O2 C17 1.441(5) . ?
O2 C14 1.361(5) . ?
O3 C40 1.314(5) . ?
O4 C42 1.364(5) . ?
O4 C45 1.445(5) . ?
O202 N200 1.253(5) . ?
O201 N200 1.242(5) . ?
N2 C8 1.418(5) . ?
N2 C10 1.313(5) . ?
N102 C108 1.429(5) . ?
N102 C110 1.307(5) . ?
N101 C109 1.374(5) . ?
N101 C101 1.331(5) . ?
N4 C36 1.425(5) . ?
N4 C38 1.308(5) . ?
N3 C37 1.374(5) . ?
N3 C29 1.322(5) . ?
O301 N300 1.118(6) . ?
N104 C136 1.415(5) . ?
N104 C138 1.301(5) . ?
N103 C137 1.377(5) . ?
N103 C129 1.338(5) . ?
N1 C9 1.365(5) . ?
N1 C1 1.326(5) . ?
O302 N300 1.265(5) . ?
O300 N300 1.338(6) . ?
C114 C115 1.409(6) . ?
C114 C113 1.377(6) . ?
C32 C37 1.408(6) . ?
C32 C31 1.406(6) . ?
C32 C33 1.417(6) . ?
C109 C108 1.418(6) . ?
C109 C104 1.409(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.515(6) . ?
C18 C19 1.532(6) . ?
C116 H116 0.9500 . ?
C116 C115 1.360(6) . ?
C116 C111 1.429(6) . ?
C108 C107 1.369(6) . ?
C137 C136 1.433(5) . ?
C137 C132 1.400(6) . ?
C11 C10 1.428(6) . ?
C11 C16 1.411(6) . ?
C11 C12 1.429(6) . ?
C136 C135 1.376(6) . ?
C104 C105 1.426(6) . ?
C104 C103 1.413(6) . ?
C140 C141 1.405(6) . ?
C140 C139 1.424(6) . ?
C36 C37 1.423(6) . ?
C36 C35 1.376(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.423(6) . ?
C115 H115 0.9500 . ?
C105 H105 0.9500 . ?
C105 C106 1.373(6) . ?
C39 C38 1.416(6) . ?
C39 C40 1.417(6) . ?
C39 C44 1.414(6) . ?
C8 C9 1.438(6) . ?
C8 C7 1.368(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(6) . ?
C38 H38 0.9500 . ?
C130 H130 0.9500 . ?
C130 C131 1.353(6) . ?
C130 C129 1.408(6) . ?
C142 C141 1.383(6) . ?
C142 C143 1.397(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C141 H141 0.9500 . ?
C113 H113 0.9500 . ?
C113 C112 1.422(6) . ?
C10 H10 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.403(6) . ?
C41 C42 1.383(6) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C118 C117 1.506(6) . ?
C118 C119 1.530(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.427(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(6) . ?
C42 C43 1.404(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.399(6) . ?
C12 C13 1.400(6) . ?
C139 C138 1.420(6) . ?
C139 C144 1.425(6) . ?
C135 H135 0.9500 . ?
C135 C134 1.396(6) . ?
C9 C4 1.412(6) . ?
C132 C133 1.429(6) . ?
C143 H143 0.9500 . ?
C143 C144 1.355(6) . ?
C111 C112 1.409(6) . ?
C133 H133 0.9500 . ?
C133 C134 1.378(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.364(6) . ?
C102 C101 1.398(6) . ?
C117 H11C 0.9900 . ?
C117 H11D 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.369(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(6) . ?
C3 C2 1.358(6) . ?
C138 H138 0.9500 . ?
C134 H134 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C4 C5 1.415(6) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C119 1.523(6) . ?
C120 C121 1.517(6) . ?
C107 H107 0.9500 . ?
C107 C106 1.402(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.399(6) . ?
C103 H103 0.9500 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C121 1.523(6) . ?
C122 C123 1.522(6) . ?
C2 H2 0.9500 . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.519(6) . ?
C46 C45 1.505(6) . ?
C30 H30 0.9500 . ?
C129 H129 0.9500 . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C106 H106 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.510(6) . ?
C48 C49 1.513(6) . ?
C144 H144 0.9500 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.520(6) . ?
C101 H101 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C154 C153 1.524(6) . ?
C154 C155 1.520(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.409(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(7) . ?
C148 H14A 0.9900 . ?
C148 H14B 0.9900 . ?
C148 C149 1.519(6) . ?
C148 C147 1.532(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C126 C125 1.508(6) . ?
C126 C127 1.532(6) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C124 1.531(6) . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?
C127 C128 1.503(6) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.513(6) . ?
C151 C150 1.526(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C43 1.358(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.523(6) . ?
C25 C26 1.532(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.527(6) . ?
C34 H34 0.9500 . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
C153 C152 1.510(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(6) . ?
C149 H14C 0.9900 . ?
C149 H14D 0.9900 . ?
C149 C150 1.525(6) . ?
C124 H12O 0.9900 . ?
C124 H12P 0.9900 . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.516(6) . ?
C51 C50 1.514(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.505(6) . ?
C53 C54 1.520(6) . ?
C145 H14E 0.9900 . ?
C145 H14F 0.9900 . ?
C145 C146 1.510(6) . ?
C147 H14G 0.9900 . ?
C147 H14H 0.9900 . ?
C147 C146 1.526(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.511(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(6) . ?
C6 H6 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(6) . ?
C21 C20 1.525(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.513(6) . ?
C43 H43 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.514(6) . ?
C146 H14I 0.9900 . ?
C146 H14J 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C155 H15I 0.9900 . ?
C155 H15J 0.9900 . ?
C155 C156 1.514(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C150 H15K 0.9900 . ?
C150 H15L 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.512(7) . ?
C55 C56 1.509(7) . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C128 H12Q 0.9800 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C400 H40C 0.9900 . ?
C400 H40D 0.9900 . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O103 Fe2 N102 86.61(13) . . ?
O103 Fe2 N101 92.06(13) . . ?
O103 Fe2 N104 94.48(13) . . ?
O103 Fe2 N103 177.46(13) . . ?
O101 Fe2 O103 91.78(12) . . ?
O101 Fe2 N102 95.61(13) . . ?
O101 Fe2 N101 175.92(13) . . ?
O101 Fe2 N104 85.93(13) . . ?
O101 Fe2 N103 88.85(13) . . ?
N102 Fe2 N101 83.23(14) . . ?
N102 Fe2 N103 95.77(14) . . ?
N101 Fe2 N103 87.38(14) . . ?
N104 Fe2 N102 178.09(15) . . ?
N104 Fe2 N101 95.16(14) . . ?
N104 Fe2 N103 83.11(14) . . ?
O1 Fe1 O3 96.41(13) . . ?
O1 Fe1 N2 88.11(12) . . ?
O1 Fe1 N4 98.19(12) . . ?
O1 Fe1 N3 91.14(13) . . ?
O1 Fe1 N1 164.62(13) . . ?
O3 Fe1 N2 100.74(13) . . ?
O3 Fe1 N4 87.21(13) . . ?
O3 Fe1 N3 163.95(13) . . ?
O3 Fe1 N1 87.68(13) . . ?
N2 Fe1 N3 93.63(14) . . ?
N2 Fe1 N1 76.56(13) . . ?
N4 Fe1 N2 169.30(14) . . ?
N4 Fe1 N3 77.68(14) . . ?
N4 Fe1 N1 96.81(13) . . ?
N3 Fe1 N1 88.75(13) . . ?
C114 O102 C117 118.8(3) . . ?
C140 O103 Fe2 125.7(3) . . ?
C112 O101 Fe2 125.1(3) . . ?
C142 O104 C145 118.3(3) . . ?
C12 O1 Fe1 134.8(3) . . ?
C14 O2 C17 118.0(3) . . ?
C40 O3 Fe1 134.3(3) . . ?
C42 O4 C45 116.7(4) . . ?
C8 N2 Fe1 116.6(3) . . ?
C10 N2 Fe1 124.7(3) . . ?
C10 N2 C8 118.6(4) . . ?
C108 N102 Fe2 114.5(3) . . ?
C110 N102 Fe2 124.9(3) . . ?
C110 N102 C108 120.4(4) . . ?
C109 N101 Fe2 112.9(3) . . ?
C101 N101 Fe2 128.8(3) . . ?
C101 N101 C109 118.4(4) . . ?
C36 N4 Fe1 114.2(3) . . ?
C38 N4 Fe1 125.5(3) . . ?
C38 N4 C36 120.2(4) . . ?
C37 N3 Fe1 114.9(3) . . ?
C29 N3 Fe1 125.9(3) . . ?
C29 N3 C37 118.7(4) . . ?
C136 N104 Fe2 114.5(3) . . ?
C138 N104 Fe2 124.9(3) . . ?
C138 N104 C136 120.3(4) . . ?
C137 N103 Fe2 113.0(3) . . ?
C129 N103 Fe2 128.8(3) . . ?
C129 N103 C137 118.1(4) . . ?
C9 N1 Fe1 115.3(3) . . ?
C1 N1 Fe1 125.9(3) . . ?
C1 N1 C9 118.6(4) . . ?
O202 N200 O200 118.9(4) . . ?
O201 N200 O200 119.8(4) . . ?
O201 N200 O202 121.3(4) . . ?
O102 C114 C115 115.5(4) . . ?
O102 C114 C113 124.1(4) . . ?
C113 C114 C115 120.3(4) . . ?
C37 C32 C33 118.9(4) . . ?
C31 C32 C37 117.1(4) . . ?
C31 C32 C33 124.0(4) . . ?
N101 C109 C108 117.0(4) . . ?
N101 C109 C104 121.7(4) . . ?
C104 C109 C108 121.2(4) . . ?
O301 N300 O302 120.7(5) . . ?
O301 N300 O300 124.5(5) . . ?
O302 N300 O300 114.6(5) . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.4(4) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C115 C116 H116 119.0 . . ?
C115 C116 C111 121.9(4) . . ?
C111 C116 H116 119.0 . . ?
C109 C108 N102 112.3(4) . . ?
C107 C108 N102 128.5(4) . . ?
C107 C108 C109 119.1(4) . . ?
N103 C137 C136 115.9(4) . . ?
N103 C137 C132 123.4(4) . . ?
C132 C137 C136 120.8(4) . . ?
C10 C11 C12 124.1(4) . . ?
C16 C11 C10 117.7(4) . . ?
C16 C11 C12 118.2(4) . . ?
N104 C136 C137 113.0(3) . . ?
C135 C136 N104 128.1(4) . . ?
C135 C136 C137 118.9(4) . . ?
C109 C104 C105 118.2(4) . . ?
C109 C104 C103 117.6(4) . . ?
C103 C104 C105 124.2(4) . . ?
O103 C140 C141 117.5(4) . . ?
O103 C140 C139 123.7(4) . . ?
C141 C140 C139 118.8(4) . . ?
C37 C36 N4 114.8(4) . . ?
C35 C36 N4 126.4(4) . . ?
C35 C36 C37 118.7(4) . . ?
N3 C37 C32 122.2(4) . . ?
N3 C37 C36 117.3(4) . . ?
C32 C37 C36 120.4(4) . . ?
N102 C110 H110 118.3 . . ?
N102 C110 C111 123.3(4) . . ?
C111 C110 H110 118.3 . . ?
C114 C115 H115 120.1 . . ?
C116 C115 C114 119.7(4) . . ?
C116 C115 H115 120.1 . . ?
C104 C105 H105 120.4 . . ?
C106 C105 C104 119.3(4) . . ?
C106 C105 H105 120.4 . . ?
C38 C39 C40 123.3(4) . . ?
C44 C39 C38 119.0(4) . . ?
C44 C39 C40 117.7(4) . . ?
N2 C8 C9 113.9(4) . . ?
C7 C8 N2 127.7(4) . . ?
C7 C8 C9 118.4(4) . . ?
N3 C29 H29 118.7 . . ?
N3 C29 C30 122.6(4) . . ?
C30 C29 H29 118.7 . . ?
N4 C38 C39 126.5(4) . . ?
N4 C38 H38 116.8 . . ?
C39 C38 H38 116.8 . . ?
C131 C130 H130 119.4 . . ?
C131 C130 C129 121.1(4) . . ?
C129 C130 H130 119.4 . . ?
O104 C142 C141 124.6(4) . . ?
O104 C142 C143 114.6(4) . . ?
C141 C142 C143 120.7(4) . . ?
O2 C17 C18 106.7(4) . . ?
O2 C17 H17A 110.4 . . ?
O2 C17 H17B 110.4 . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C140 C141 H141 119.8 . . ?
C142 C141 C140 120.4(4) . . ?
C142 C141 H141 119.8 . . ?
C114 C113 H113 119.8 . . ?
C114 C113 C112 120.4(4) . . ?
C112 C113 H113 119.8 . . ?
N2 C10 C11 126.2(4) . . ?
N2 C10 H10 116.9 . . ?
C11 C10 H10 116.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
H11A C118 H11B 108.0 . . ?
C117 C118 H11A 109.4 . . ?
C117 C118 H11B 109.4 . . ?
C117 C118 C119 111.0(3) . . ?
C119 C118 H11A 109.4 . . ?
C119 C118 H11B 109.4 . . ?
C130 C131 H131 120.4 . . ?
C130 C131 C132 119.3(4) . . ?
C132 C131 H131 120.4 . . ?
O3 C40 C39 122.9(4) . . ?
O3 C40 C41 117.3(4) . . ?
C41 C40 C39 119.7(4) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 122.0(4) . . ?
C15 C16 H16 119.0 . . ?
O4 C42 C41 123.1(4) . . ?
O4 C42 C43 115.7(4) . . ?
C41 C42 C43 121.1(4) . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
O1 C12 C11 121.8(4) . . ?
O1 C12 C13 118.9(4) . . ?
C13 C12 C11 119.3(4) . . ?
C140 C139 C144 118.4(4) . . ?
C138 C139 C140 124.1(4) . . ?
C138 C139 C144 117.4(4) . . ?
C136 C135 H135 119.8 . . ?
C136 C135 C134 120.4(4) . . ?
C134 C135 H135 119.8 . . ?
N1 C9 C8 117.5(4) . . ?
N1 C9 C4 122.3(4) . . ?
C4 C9 C8 120.1(4) . . ?
C137 C132 C131 116.7(4) . . ?
C137 C132 C133 118.6(4) . . ?
C131 C132 C133 124.7(4) . . ?
C142 C143 H143 120.0 . . ?
C144 C143 C142 120.0(4) . . ?
C144 C143 H143 120.0 . . ?
C110 C111 C116 116.9(4) . . ?
C112 C111 C116 117.9(4) . . ?
C112 C111 C110 125.2(4) . . ?
C132 C133 H133 120.2 . . ?
C134 C133 C132 119.5(4) . . ?
C134 C133 H133 120.2 . . ?
O101 C112 C113 115.8(4) . . ?
O101 C112 C111 124.6(4) . . ?
C111 C112 C113 119.6(4) . . ?
C103 C102 H102 120.6 . . ?
C103 C102 C101 118.8(4) . . ?
C101 C102 H102 120.6 . . ?
O102 C117 C118 109.0(3) . . ?
O102 C117 H11C 109.9 . . ?
O102 C117 H11D 109.9 . . ?
C118 C117 H11C 109.9 . . ?
C118 C117 H11D 109.9 . . ?
H11C C117 H11D 108.3 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
N104 C138 C139 124.9(4) . . ?
N104 C138 H138 117.5 . . ?
C139 C138 H138 117.5 . . ?
C135 C134 H134 119.2 . . ?
C133 C134 C135 121.7(4) . . ?
C133 C134 H134 119.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C9 C4 C3 117.0(4) . . ?
C9 C4 C5 119.3(4) . . ?
C5 C4 C3 123.7(4) . . ?
H12A C120 H12B 107.8 . . ?
C119 C120 H12A 109.0 . . ?
C119 C120 H12B 109.0 . . ?
C121 C120 H12A 109.0 . . ?
C121 C120 H12B 109.0 . . ?
C121 C120 C119 113.0(3) . . ?
C108 C107 H107 119.9 . . ?
C108 C107 C106 120.1(4) . . ?
C106 C107 H107 119.9 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(4) . . ?
C2 C1 H1 118.8 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.7(5) . . ?
C34 C35 H35 119.7 . . ?
C104 C103 H103 119.9 . . ?
C102 C103 C104 120.2(4) . . ?
C102 C103 H103 119.9 . . ?
O2 C14 C15 123.3(4) . . ?
O2 C14 C13 115.6(4) . . ?
C13 C14 C15 121.1(4) . . ?
H12C C122 H12D 107.8 . . ?
C121 C122 H12C 109.0 . . ?
C121 C122 H12D 109.0 . . ?
C123 C122 H12C 109.0 . . ?
C123 C122 H12D 109.0 . . ?
C123 C122 C121 112.9(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C118 C119 H11E 108.5 . . ?
C118 C119 H11F 108.5 . . ?
C120 C119 C118 115.3(4) . . ?
C120 C119 H11E 108.5 . . ?
C120 C119 H11F 108.5 . . ?
H11E C119 H11F 107.5 . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45 C46 C47 113.8(4) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(4) . . ?
C31 C30 H30 120.6 . . ?
N103 C129 C130 121.3(4) . . ?
N103 C129 H129 119.3 . . ?
C130 C129 H129 119.3 . . ?
C120 C121 C122 115.4(4) . . ?
C120 C121 H12E 108.4 . . ?
C120 C121 H12F 108.4 . . ?
C122 C121 H12E 108.4 . . ?
C122 C121 H12F 108.4 . . ?
H12E C121 H12F 107.5 . . ?
C105 C106 C107 122.0(4) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 H106 119.0 . . ?
H48A C48 H48B 107.6 . . ?
C47 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C47 C48 C49 114.1(4) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C139 C144 H144 119.4 . . ?
C143 C144 C139 121.3(4) . . ?
C143 C144 H144 119.4 . . ?
C122 C123 H12G 108.5 . . ?
C122 C123 H12H 108.5 . . ?
H12G C123 H12H 107.5 . . ?
C124 C123 C122 115.1(4) . . ?
C124 C123 H12G 108.5 . . ?
C124 C123 H12H 108.5 . . ?
N101 C101 C102 123.3(4) . . ?
N101 C101 H101 118.3 . . ?
C102 C101 H101 118.3 . . ?
H15A C154 H15B 107.6 . . ?
C153 C154 H15A 108.6 . . ?
C153 C154 H15B 108.6 . . ?
C155 C154 H15A 108.6 . . ?
C155 C154 H15B 108.6 . . ?
C155 C154 C153 114.7(4) . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C6 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.2 . . ?
H14A C148 H14B 107.8 . . ?
C149 C148 H14A 109.0 . . ?
C149 C148 H14B 109.0 . . ?
C149 C148 C147 113.1(4) . . ?
C147 C148 H14A 109.0 . . ?
C147 C148 H14B 109.0 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
C48 C47 C46 114.6(4) . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
H12I C126 H12J 107.8 . . ?
C125 C126 H12I 108.9 . . ?
C125 C126 H12J 108.9 . . ?
C125 C126 C127 113.2(4) . . ?
C127 C126 H12I 108.9 . . ?
C127 C126 H12J 108.9 . . ?
C126 C125 H12K 108.5 . . ?
C126 C125 H12L 108.5 . . ?
C126 C125 C124 115.1(4) . . ?
H12K C125 H12L 107.5 . . ?
C124 C125 H12K 108.5 . . ?
C124 C125 H12L 108.5 . . ?
C126 C127 H12M 108.6 . . ?
C126 C127 H12N 108.6 . . ?
H12M C127 H12N 107.6 . . ?
C128 C127 C126 114.6(4) . . ?
C128 C127 H12M 108.6 . . ?
C128 C127 H12N 108.6 . . ?
H15C C151 H15D 107.6 . . ?
C152 C151 H15C 108.7 . . ?
C152 C151 H15D 108.7 . . ?
C152 C151 C150 114.2(4) . . ?
C150 C151 H15C 108.7 . . ?
C150 C151 H15D 108.7 . . ?
O4 C45 C46 108.6(4) . . ?
O4 C45 H45A 110.0 . . ?
O4 C45 H45B 110.0 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C39 C44 H44 118.6 . . ?
C43 C44 C39 122.9(4) . . ?
C43 C44 H44 118.6 . . ?
H25A C25 H25B 107.6 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C24 C25 C26 114.3(4) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C25 C24 C23 113.7(4) . . ?
H24A C24 H24B 107.7 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.5(5) . . ?
C33 C34 H34 119.3 . . ?
C154 C153 H15E 108.7 . . ?
C154 C153 H15F 108.7 . . ?
H15E C153 H15F 107.6 . . ?
C152 C153 C154 114.4(4) . . ?
C152 C153 H15E 108.7 . . ?
C152 C153 H15F 108.7 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C148 C149 H14C 109.0 . . ?
C148 C149 H14D 109.0 . . ?
C148 C149 C150 112.9(4) . . ?
H14C C149 H14D 107.8 . . ?
C150 C149 H14C 109.0 . . ?
C150 C149 H14D 109.0 . . ?
C123 C124 C125 113.3(3) . . ?
C123 C124 H12O 108.9 . . ?
C123 C124 H12P 108.9 . . ?
C125 C124 H12O 108.9 . . ?
C125 C124 H12P 108.9 . . ?
H12O C124 H12P 107.7 . . ?
C151 C152 H15G 108.6 . . ?
C151 C152 H15H 108.6 . . ?
C153 C152 C151 114.5(4) . . ?
C153 C152 H15G 108.6 . . ?
C153 C152 H15H 108.6 . . ?
H15G C152 H15H 107.6 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
C50 C51 C52 115.2(4) . . ?
H53A C53 H53B 107.5 . . ?
C52 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
C52 C53 C54 115.2(4) . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
O104 C145 H14E 110.1 . . ?
O104 C145 H14F 110.1 . . ?
O104 C145 C146 108.0(3) . . ?
H14E C145 H14F 108.4 . . ?
C146 C145 H14E 110.1 . . ?
C146 C145 H14F 110.1 . . ?
C148 C147 H14G 108.4 . . ?
C148 C147 H14H 108.4 . . ?
H14G C147 H14H 107.4 . . ?
C146 C147 C148 115.6(4) . . ?
C146 C147 H14G 108.4 . . ?
C146 C147 H14H 108.4 . . ?
C48 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 C48 115.2(4) . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.8(4) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C22 C21 C20 114.7(4) . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.8(4) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 H43 120.7 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.2(4) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C145 C146 C147 114.7(4) . . ?
C145 C146 H14I 108.6 . . ?
C145 C146 H14J 108.6 . . ?
C147 C146 H14I 108.6 . . ?
C147 C146 H14J 108.6 . . ?
H14I C146 H14J 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 C24 114.4(4) . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C154 C155 H15I 108.9 . . ?
C154 C155 H15J 108.9 . . ?
H15I C155 H15J 107.7 . . ?
C156 C155 C154 113.6(4) . . ?
C156 C155 H15I 108.9 . . ?
C156 C155 H15J 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C53 C52 C51 113.2(4) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 C51 113.5(4) . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C151 C150 H15K 108.6 . . ?
C151 C150 H15L 108.6 . . ?
C149 C150 C151 114.6(4) . . ?
C149 C150 H15K 108.6 . . ?
C149 C150 H15L 108.6 . . ?
H15K C150 H15L 107.6 . . ?
H55A C55 H55B 107.7 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C56 C55 C54 113.9(5) . . ?
C155 C156 H15M 109.5 . . ?
C155 C156 H15N 109.5 . . ?
C155 C156 H15O 109.5 . . ?
H15M C156 H15N 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
C55 C54 C53 113.6(4) . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 C19 113.8(4) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C127 C128 H12Q 109.5 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
H12Q C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.5(4) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl1 C400 H40C 108.8 . . ?
Cl1 C400 H40D 108.8 . . ?
Cl2 C400 Cl1 113.6(3) . . ?
Cl2 C400 H40C 108.8 . . ?
Cl2 C400 H40D 108.8 . . ?
H40C C400 H40D 107.7 . . ?
Cl3 C401 Cl4 112.2(3) . . ?
Cl3 C401 H40A 109.2 . . ?
Cl3 C401 H40B 109.2 . . ?
Cl4 C401 H40A 109.2 . . ?
Cl4 C401 H40B 109.2 . . ?
H40A C401 H40B 107.9 . . ?

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
Fe2 O103 C140 C141 165.8(3) . . . . ?
Fe2 O103 C140 C139 -13.4(5) . . . . ?
Fe2 O101 C112 C113 174.4(3) . . . . ?
Fe2 O101 C112 C111 -7.2(6) . . . . ?
Fe2 N102 C108 C109 1.7(4) . . . . ?
Fe2 N102 C108 C107 179.8(4) . . . . ?
Fe2 N102 C110 C111 6.4(6) . . . . ?
Fe2 N101 C109 C108 -1.0(4) . . . . ?
Fe2 N101 C109 C104 179.6(3) . . . . ?
Fe2 N101 C101 C102 -179.3(3) . . . . ?
Fe2 N104 C136 C137 7.6(4) . . . . ?
Fe2 N104 C136 C135 -173.2(4) . . . . ?
Fe2 N104 C138 C139 7.9(6) . . . . ?
Fe2 N103 C137 C136 -0.7(5) . . . . ?
Fe2 N103 C137 C132 179.2(3) . . . . ?
Fe2 N103 C129 C130 178.3(3) . . . . ?
Fe1 O1 C12 C11 3.4(7) . . . . ?
Fe1 O1 C12 C13 -174.4(3) . . . . ?
Fe1 O3 C40 C39 -2.0(6) . . . . ?
Fe1 O3 C40 C41 179.0(3) . . . . ?
Fe1 N2 C8 C9 -3.0(5) . . . . ?
Fe1 N2 C8 C7 176.7(4) . . . . ?
Fe1 N2 C10 C11 -5.2(6) . . . . ?
Fe1 N4 C36 C37 9.6(4) . . . . ?
Fe1 N4 C36 C35 -165.6(3) . . . . ?
Fe1 N4 C38 C39 5.5(6) . . . . ?
Fe1 N3 C37 C32 172.8(3) . . . . ?
Fe1 N3 C37 C36 -5.0(4) . . . . ?
Fe1 N3 C29 C30 -175.6(3) . . . . ?
Fe1 N1 C9 C8 -2.3(5) . . . . ?
Fe1 N1 C9 C4 178.0(3) . . . . ?
Fe1 N1 C1 C2 -177.0(3) . . . . ?
O102 C114 C115 C116 175.3(4) . . . . ?
O102 C114 C113 C112 -175.4(4) . . . . ?
O103 Fe2 O101 C112 -75.3(3) . . . . ?
O103 C140 C141 C142 176.6(4) . . . . ?
O103 C140 C139 C138 2.5(7) . . . . ?
O103 C140 C139 C144 -173.8(4) . . . . ?
O101 Fe2 O103 C140 -69.7(3) . . . . ?
O104 C142 C141 C140 177.7(4) . . . . ?
O104 C142 C143 C144 -175.0(4) . . . . ?
O104 C145 C146 C147 81.1(5) . . . . ?
O1 C12 C13 C14 177.2(4) . . . . ?
O4 C42 C43 C44 178.6(4) . . . . ?
N2 C8 C9 N1 3.5(6) . . . . ?
N2 C8 C9 C4 -176.8(4) . . . . ?
N2 C8 C7 C6 176.3(4) . . . . ?
N102 Fe2 O103 C140 -165.2(3) . . . . ?
N102 Fe2 O101 C112 11.4(3) . . . . ?
N102 C108 C107 C106 -177.1(4) . . . . ?
N102 C110 C111 C116 -179.1(4) . . . . ?
N102 C110 C111 C112 1.9(7) . . . . ?
N101 Fe2 O103 C140 111.7(3) . . . . ?
N101 C109 C108 N102 -0.4(5) . . . . ?
N101 C109 C108 C107 -178.7(4) . . . . ?
N101 C109 C104 C105 177.9(4) . . . . ?
N101 C109 C104 C103 0.5(6) . . . . ?
N4 C36 C37 N3 -3.0(5) . . . . ?
N4 C36 C37 C32 179.1(3) . . . . ?
N4 C36 C35 C34 178.3(4) . . . . ?
N3 C29 C30 C31 4.3(6) . . . . ?
N104 Fe2 O103 C140 16.3(3) . . . . ?
N104 Fe2 O101 C112 -169.7(3) . . . . ?
N104 C136 C135 C134 -176.8(4) . . . . ?
N103 Fe2 O101 C112 107.1(3) . . . . ?
N103 C137 C136 N104 -4.4(5) . . . . ?
N103 C137 C136 C135 176.3(4) . . . . ?
N103 C137 C132 C131 3.5(6) . . . . ?
N103 C137 C132 C133 -177.4(4) . . . . ?
N1 C9 C4 C3 -0.6(6) . . . . ?
N1 C9 C4 C5 179.6(4) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
C114 O102 C117 C118 167.4(4) . . . . ?
C114 C113 C112 O101 178.2(4) . . . . ?
C114 C113 C112 C111 -0.3(6) . . . . ?
C32 C31 C30 C29 -0.3(6) . . . . ?
C32 C33 C34 C35 -3.7(7) . . . . ?
C109 N101 C101 C102 -0.4(6) . . . . ?
C109 C108 C107 C106 0.8(6) . . . . ?
C109 C104 C105 C106 0.8(6) . . . . ?
C109 C104 C103 C102 -1.7(6) . . . . ?
C18 C19 C20 C21 58.2(6) . . . . ?
C116 C111 C112 O101 179.5(4) . . . . ?
C116 C111 C112 C113 -2.2(6) . . . . ?
C108 N102 C110 C111 -179.3(4) . . . . ?
C108 C109 C104 C105 -1.5(6) . . . . ?
C108 C109 C104 C103 -178.8(4) . . . . ?
C108 C107 C106 C105 -1.5(7) . . . . ?
C137 N103 C129 C130 1.8(6) . . . . ?
C137 C136 C135 C134 2.4(6) . . . . ?
C137 C132 C133 C134 -0.2(6) . . . . ?
C11 C16 C15 C14 -1.6(7) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C136 N104 C138 C139 -178.9(4) . . . . ?
C136 C137 C132 C131 -176.6(4) . . . . ?
C136 C137 C132 C133 2.5(6) . . . . ?
C136 C135 C134 C133 -0.2(7) . . . . ?
C104 C109 C108 N102 178.9(4) . . . . ?
C104 C109 C108 C107 0.7(6) . . . . ?
C104 C105 C106 C107 0.7(7) . . . . ?
C140 C139 C138 N104 0.3(7) . . . . ?
C140 C139 C144 C143 -4.4(6) . . . . ?
C36 N4 C38 C39 -176.6(4) . . . . ?
C36 C35 C34 C33 1.2(7) . . . . ?
C37 N3 C29 C30 -4.4(6) . . . . ?
C37 C32 C31 C30 -3.2(6) . . . . ?
C37 C32 C33 C34 1.6(6) . . . . ?
C37 C36 C35 C34 3.3(6) . . . . ?
C110 N102 C108 C109 -173.2(4) . . . . ?
C110 N102 C108 C107 4.9(7) . . . . ?
C110 C111 C112 O101 -1.6(7) . . . . ?
C110 C111 C112 C113 176.8(4) . . . . ?
C115 C114 C113 C112 3.1(6) . . . . ?
C115 C116 C111 C110 -177.1(4) . . . . ?
C115 C116 C111 C112 2.0(6) . . . . ?
C105 C104 C103 C102 -178.9(4) . . . . ?
C39 C44 C43 C42 -0.4(7) . . . . ?
C8 N2 C10 C11 178.9(4) . . . . ?
C8 C9 C4 C3 179.7(4) . . . . ?
C8 C9 C4 C5 -0.1(6) . . . . ?
C8 C7 C6 C5 1.2(7) . . . . ?
C29 N3 C37 C32 0.6(6) . . . . ?
C29 N3 C37 C36 -177.1(3) . . . . ?
C38 N4 C36 C37 -168.5(4) . . . . ?
C38 N4 C36 C35 16.2(6) . . . . ?
C38 C39 C40 O3 -1.0(6) . . . . ?
C38 C39 C40 C41 178.1(4) . . . . ?
C38 C39 C44 C43 -177.4(4) . . . . ?
C130 C131 C132 C137 -1.3(6) . . . . ?
C130 C131 C132 C133 179.6(4) . . . . ?
C142 O104 C145 C146 -166.8(4) . . . . ?
C142 C143 C144 C139 -1.3(7) . . . . ?
C17 O2 C14 C15 -5.9(6) . . . . ?
C17 O2 C14 C13 173.7(4) . . . . ?
C17 C18 C19 C20 -176.2(4) . . . . ?
C141 C140 C139 C138 -176.7(4) . . . . ?
C141 C140 C139 C144 7.0(6) . . . . ?
C141 C142 C143 C144 4.4(7) . . . . ?
C113 C114 C115 C116 -3.4(6) . . . . ?
C10 N2 C8 C9 173.3(4) . . . . ?
C10 N2 C8 C7 -7.1(7) . . . . ?
C10 C11 C16 C15 -177.9(4) . . . . ?
C10 C11 C12 O1 1.2(7) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C131 C130 C129 N103 0.2(7) . . . . ?
C131 C132 C133 C134 178.8(4) . . . . ?
C40 C39 C38 N4 -1.2(7) . . . . ?
C40 C39 C44 C43 -0.1(6) . . . . ?
C40 C41 C42 O4 -177.6(4) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C16 C11 C10 N2 179.1(4) . . . . ?
C16 C11 C12 O1 -177.6(4) . . . . ?
C16 C11 C12 C13 0.2(6) . . . . ?
C16 C15 C14 O2 -179.2(4) . . . . ?
C16 C15 C14 C13 1.1(7) . . . . ?
C42 O4 C45 C46 175.0(3) . . . . ?
C42 C41 C40 O3 177.8(4) . . . . ?
C42 C41 C40 C39 -1.3(6) . . . . ?
C12 C11 C10 N2 0.3(7) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
C12 C13 C14 O2 -179.7(4) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C139 C140 C141 C142 -4.2(6) . . . . ?
C9 N1 C1 C2 -1.1(6) . . . . ?
C9 C8 C7 C6 -4.1(7) . . . . ?
C9 C4 C5 C6 -2.8(7) . . . . ?
C132 C137 C136 N104 175.7(4) . . . . ?
C132 C137 C136 C135 -3.6(6) . . . . ?
C132 C133 C134 C135 -1.0(7) . . . . ?
C143 C142 C141 C140 -1.6(6) . . . . ?
C111 C116 C115 C114 0.8(7) . . . . ?
C117 O102 C114 C115 173.7(4) . . . . ?
C117 O102 C114 C113 -7.7(6) . . . . ?
C117 C118 C119 C120 163.5(4) . . . . ?
C31 C32 C37 N3 3.1(6) . . . . ?
C31 C32 C37 C36 -179.2(4) . . . . ?
C31 C32 C33 C34 -176.2(4) . . . . ?
C3 C4 C5 C6 177.4(4) . . . . ?
C138 N104 C136 C137 -166.3(4) . . . . ?
C138 N104 C136 C135 12.9(7) . . . . ?
C138 C139 C144 C143 179.1(4) . . . . ?
C4 C3 C2 C1 1.6(7) . . . . ?
C4 C5 C6 C7 2.3(7) . . . . ?
C1 N1 C9 C8 -178.6(4) . . . . ?
C1 N1 C9 C4 1.7(6) . . . . ?
C35 C36 C37 N3 172.6(4) . . . . ?
C35 C36 C37 C32 -5.3(6) . . . . ?
C103 C104 C105 C106 178.0(4) . . . . ?
C103 C102 C101 N101 -0.8(7) . . . . ?
C14 O2 C17 C18 -178.2(4) . . . . ?
C122 C123 C124 C125 179.2(4) . . . . ?
C2 C3 C4 C9 -1.1(7) . . . . ?
C2 C3 C4 C5 178.8(4) . . . . ?
C119 C118 C117 O102 167.0(4) . . . . ?
C119 C120 C121 C122 172.3(4) . . . . ?
C129 N103 C137 C136 176.4(4) . . . . ?
C129 N103 C137 C132 -3.7(6) . . . . ?
C129 C130 C131 C132 -0.4(6) . . . . ?
C121 C120 C119 C118 174.2(4) . . . . ?
C121 C122 C123 C124 177.7(4) . . . . ?
C48 C49 C50 C51 -173.2(4) . . . . ?
C144 C139 C138 N104 176.6(4) . . . . ?
C123 C122 C121 C120 179.0(4) . . . . ?
C101 N101 C109 C108 179.9(4) . . . . ?
C101 N101 C109 C104 0.5(6) . . . . ?
C101 C102 C103 C104 1.9(6) . . . . ?
C154 C153 C152 C151 -178.3(4) . . . . ?
C7 C8 C9 N1 -176.2(4) . . . . ?
C7 C8 C9 C4 3.5(6) . . . . ?
C33 C32 C37 N3 -174.9(4) . . . . ?
C33 C32 C37 C36 2.8(6) . . . . ?
C33 C32 C31 C30 174.7(4) . . . . ?
C148 C149 C150 C151 -174.4(4) . . . . ?
C148 C147 C146 C145 -61.8(5) . . . . ?
C47 C46 C45 O4 -58.9(5) . . . . ?
C47 C48 C49 C50 -176.0(4) . . . . ?
C126 C125 C124 C123 179.9(4) . . . . ?
C125 C126 C127 C128 -178.3(4) . . . . ?
C127 C126 C125 C124 179.5(4) . . . . ?
C45 O4 C42 C41 -0.5(6) . . . . ?
C45 O4 C42 C43 -178.9(4) . . . . ?
C45 C46 C47 C48 -172.7(4) . . . . ?
C44 C39 C38 N4 175.8(4) . . . . ?
C44 C39 C40 O3 -178.1(4) . . . . ?
C44 C39 C40 C41 1.0(6) . . . . ?
C25 C24 C23 C22 -176.6(4) . . . . ?
C25 C26 C27 C28 -179.0(4) . . . . ?
C24 C25 C26 C27 -179.4(4) . . . . ?
C153 C154 C155 C156 180.0(4) . . . . ?
C149 C148 C147 C146 -170.9(4) . . . . ?
C152 C151 C150 C149 -178.9(4) . . . . ?
C145 O104 C142 C141 -9.7(6) . . . . ?
C145 O104 C142 C143 169.7(4) . . . . ?
C147 C148 C149 C150 -178.5(4) . . . . ?
C49 C48 C47 C46 -174.4(4) . . . . ?
C19 C18 C17 O2 174.1(4) . . . . ?
C21 C22 C23 C24 171.5(4) . . . . ?
C22 C21 C20 C19 155.1(4) . . . . ?
C26 C25 C24 C23 178.0(4) . . . . ?
C155 C154 C153 C152 179.7(4) . . . . ?
C52 C51 C50 C49 -178.3(4) . . . . ?
C52 C53 C54 C55 -178.3(4) . . . . ?
C50 C51 C52 C53 -178.6(4) . . . . ?
C150 C151 C152 C153 179.7(4) . . . . ?
C54 C53 C52 C51 -177.2(4) . . . . ?
C20 C21 C22 C23 -175.0(4) . . . . ?
C56 C55 C54 C53 177.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_njz_pe_longchain
_database_code_depnum_ccdc_archive 'CCDC 2357075'
loop_
_audit_author_name
_audit_author_address
'Jon Kitchen'
;Auckland University of Technology
New Zealand
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 N2 O2, 0.5(H2 O)'
_chemical_formula_sum            'C28 H37 N2 O2.50'
_chemical_formula_weight         441.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
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'

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

_cell_length_a                   11.2840(4)
_cell_length_b                   12.1389(4)
_cell_length_c                   19.1724(5)
_cell_angle_alpha                87.836(2)
_cell_angle_beta                 79.244(2)
_cell_angle_gamma                74.869(3)
_cell_volume                     2490.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10861
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.4340
_cell_measurement_theta_min      2.0260
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  66.00   1.00   30.00    --  -22.90  57.00  90.00  124
  2  ω    -58.00  66.00   1.00   30.00    --  -22.90  57.00   0.00  124
  3  ω   -112.00  15.00   1.00   30.00    --  -22.90 -72.00  60.00  127
  4  ω   -112.00  15.00   1.00   30.00    --  -22.90 -72.00-120.00  127
  5  ω   -112.00  15.00   1.00   30.00    --  -22.90 -72.00 120.00  127
  6  ω    -61.00  66.00   1.00   30.00    --  -22.90  72.00  30.00  127
  7  ω   -112.00  15.00   1.00   30.00    --  -22.90 -72.00-180.00  127
  8  ω    -61.00 -36.00   1.00   30.00    --  -22.90  72.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0418750000
_diffrn_orient_matrix_UB_12      0.0512882000
_diffrn_orient_matrix_UB_13      -0.0082886000
_diffrn_orient_matrix_UB_21      -0.0140913000
_diffrn_orient_matrix_UB_22      0.0169342000
_diffrn_orient_matrix_UB_23      0.0362525000
_diffrn_orient_matrix_UB_31      0.0493494000
_diffrn_orient_matrix_UB_32      0.0273349000
_diffrn_orient_matrix_UB_33      -0.0059440000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6046
_reflns_number_total             10166
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10166
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+0.3709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C131-C130
 1.55 with sigma of 0.01
 C128-C127
 1.55 with sigma of 0.01
3. Others
 Fixed Sof: H12K(0.65) H12L(0.65) H12M(0.35) H12N(0.35) C126(0.65) H12O(0.65)
 H12P(0.65) C127(0.65) H12Q(0.65) H12R(0.65) C128(0.65) H12S(0.65) H12T(0.65)
 H12U(0.65) C129(0.35) H12V(0.35) H12W(0.35) C130(0.35) H13A(0.35) H13B(0.35)
 C131(0.35) H13C(0.35) H13D(0.35) H13E(0.35) O200(0.5) H20C(0.5) H20D(0.5)
 O201(0.5) H20E(0.5) H20F(0.5)
4.a Free rotating group:
 O200(H20C,H20D), O201(H20E,H20F)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C117(H11A,H11B), C118(H11C,H11D), C119(H11E,
 H11F), C120(H12A,H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H),
 C124(H12I,H12J), C125(H12K,H12L), C125(H12M,H12N), C126(H12O,H12P), C127(H12Q,
 H12R), C129(H12V,H12W), C130(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C15(H15),
  C16(H16), C101(H101), C102(H10A), C103(H103), C105(H105), C106(H106),
 C107(H107), C110(H110), C113(H113), C115(H115), C116(H116)
4.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C128(H12S,H12T,H12U), C131(H13C,H13D,H13E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.85250(12) 0.36834(11) 0.74477(7) 0.0407(3) Uani 1 1 d . . . . .
O2 O 0.72811(12) 0.74419(11) 0.65470(7) 0.0405(3) Uani 1 1 d . . . . .
N1 N 0.96694(18) 0.12890(16) 0.83913(9) 0.0523(5) Uani 1 1 d . . . . .
N2 N 1.02202(15) 0.32924(15) 0.82365(8) 0.0395(4) Uani 1 1 d . . . . .
H2 H 0.961(2) 0.3066(19) 0.7998(12) 0.073(8) Uiso 1 1 d . . . . .
C1 C 0.9383(2) 0.0305(2) 0.84564(12) 0.0619(7) Uani 1 1 d . . . . .
H1 H 0.875211 0.020399 0.821729 0.074 Uiso 1 1 calc R . . . .
C2 C 0.9947(3) -0.0611(2) 0.88570(14) 0.0712(8) Uani 1 1 d . . . . .
H2A H 0.970393 -0.130592 0.888581 0.085 Uiso 1 1 calc R . . . .
C3 C 1.0850(3) -0.0475(2) 0.92021(13) 0.0692(8) Uani 1 1 d . . . . .
H3 H 1.124170 -0.108121 0.947722 0.083 Uiso 1 1 calc R . . . .
C4 C 1.1210(2) 0.0562(2) 0.91539(11) 0.0560(6) Uani 1 1 d . . . . .
C5 C 1.2135(2) 0.0786(2) 0.94916(12) 0.0663(7) Uani 1 1 d . . . . .
H5 H 1.256591 0.021359 0.977277 0.080 Uiso 1 1 calc R . . . .
C6 C 1.2413(2) 0.1811(2) 0.94174(12) 0.0651(7) Uani 1 1 d . . . . .
H6 H 1.303507 0.194691 0.965011 0.078 Uiso 1 1 calc R . . . .
C7 C 1.1797(2) 0.2681(2) 0.90021(11) 0.0535(6) Uani 1 1 d . . . . .
H7 H 1.200360 0.339358 0.895715 0.064 Uiso 1 1 calc R . . . .
C8 C 1.08981(19) 0.24917(18) 0.86639(10) 0.0445(5) Uani 1 1 d . . . . .
C9 C 1.0582(2) 0.14306(19) 0.87363(10) 0.0479(5) Uani 1 1 d . . . . .
C10 C 1.02787(18) 0.43542(17) 0.81147(10) 0.0400(5) Uani 1 1 d . . . . .
H10 H 1.085386 0.463076 0.831732 0.048 Uiso 1 1 calc R . . . .
C11 C 0.95301(17) 0.50874(16) 0.77002(9) 0.0360(4) Uani 1 1 d . . . . .
C12 C 0.86451(17) 0.47015(16) 0.73720(9) 0.0349(4) Uani 1 1 d . . . . .
C13 C 0.78966(17) 0.55162(16) 0.69676(9) 0.0354(4) Uani 1 1 d . . . . .
H13 H 0.732267 0.528806 0.673643 0.043 Uiso 1 1 calc R . . . .
C14 C 0.79902(17) 0.66138(16) 0.69073(9) 0.0358(4) Uani 1 1 d . . . . .
C15 C 0.88502(18) 0.69913(17) 0.72352(10) 0.0417(5) Uani 1 1 d . . . . .
H15 H 0.890434 0.775944 0.718863 0.050 Uiso 1 1 calc R . . . .
C16 C 0.95886(18) 0.62417(17) 0.76138(10) 0.0410(5) Uani 1 1 d . . . . .
H16 H 1.016544 0.649463 0.782909 0.049 Uiso 1 1 calc R . . . .
C17 C 0.63715(17) 0.71175(16) 0.62207(10) 0.0373(5) Uani 1 1 d . . . . .
H17A H 0.579262 0.681618 0.658346 0.045 Uiso 1 1 calc R . . . .
H17B H 0.679430 0.651210 0.585922 0.045 Uiso 1 1 calc R . . . .
C18 C 0.56537(18) 0.81543(16) 0.58763(10) 0.0379(5) Uani 1 1 d . . . . .
H18A H 0.624197 0.846006 0.552253 0.046 Uiso 1 1 calc R . . . .
H18B H 0.523190 0.875363 0.624178 0.046 Uiso 1 1 calc R . . . .
C19 C 0.46844(18) 0.78625(16) 0.55119(10) 0.0374(5) Uani 1 1 d . . . . .
H19A H 0.410300 0.755453 0.586910 0.045 Uiso 1 1 calc R . . . .
H19B H 0.511303 0.725510 0.515258 0.045 Uiso 1 1 calc R . . . .
C20 C 0.39297(18) 0.88765(15) 0.51494(10) 0.0362(4) Uani 1 1 d . . . . .
H20A H 0.351454 0.949085 0.550621 0.043 Uiso 1 1 calc R . . . .
H20B H 0.450809 0.917397 0.478418 0.043 Uiso 1 1 calc R . . . .
C21 C 0.29460(18) 0.85824(16) 0.48010(10) 0.0371(5) Uani 1 1 d . . . . .
H21A H 0.237354 0.827931 0.516684 0.045 Uiso 1 1 calc R . . . .
H21B H 0.336438 0.796874 0.444417 0.045 Uiso 1 1 calc R . . . .
C22 C 0.21782(18) 0.95810(16) 0.44393(10) 0.0373(5) Uani 1 1 d . . . . .
H22A H 0.177741 1.020375 0.479235 0.045 Uiso 1 1 calc R . . . .
H22B H 0.274646 0.987018 0.406318 0.045 Uiso 1 1 calc R . . . .
C23 C 0.11728(18) 0.92843(16) 0.41103(10) 0.0375(5) Uani 1 1 d . . . . .
H23A H 0.157093 0.865444 0.376183 0.045 Uiso 1 1 calc R . . . .
H23B H 0.059552 0.900714 0.448727 0.045 Uiso 1 1 calc R . . . .
C24 C 0.04231(19) 1.02837(16) 0.37407(10) 0.0405(5) Uani 1 1 d . . . . .
H24A H 0.099930 1.053951 0.335264 0.049 Uiso 1 1 calc R . . . .
H24B H 0.005858 1.092396 0.408527 0.049 Uiso 1 1 calc R . . . .
C25 C -0.06243(19) 1.00246(16) 0.34320(10) 0.0386(5) Uani 1 1 d . . . . .
H25A H -0.119033 0.974925 0.381651 0.046 Uiso 1 1 calc R . . . .
H25B H -0.025968 0.940127 0.307567 0.046 Uiso 1 1 calc R . . . .
C26 C -0.13883(19) 1.10495(16) 0.30817(10) 0.0388(5) Uani 1 1 d . . . . .
H26A H -0.177485 1.166399 0.344187 0.047 Uiso 1 1 calc R . . . .
H26B H -0.081834 1.133992 0.270736 0.047 Uiso 1 1 calc R . . . .
C27 C -0.24094(18) 1.07813(16) 0.27535(10) 0.0382(5) Uani 1 1 d . . . . .
H27A H -0.298362 1.049641 0.312825 0.046 Uiso 1 1 calc R . . . .
H27B H -0.202425 1.016366 0.239524 0.046 Uiso 1 1 calc R . . . .
C28 C -0.3162(2) 1.18055(18) 0.24007(11) 0.0472(5) Uani 1 1 d . . . . .
H28A H -0.356372 1.241524 0.275412 0.071 Uiso 1 1 calc GR . . . .
H28B H -0.380296 1.157842 0.220092 0.071 Uiso 1 1 calc GR . . . .
H28C H -0.260461 1.208122 0.202023 0.071 Uiso 1 1 calc GR . . . .
O101 O -0.29402(13) 0.49144(12) 0.18725(7) 0.0486(4) Uani 1 1 d . . . . .
O102 O -0.31120(12) 0.45832(12) 0.43794(7) 0.0432(4) Uani 1 1 d . . . . .
N101 N -0.35440(19) 0.59510(19) 0.01477(10) 0.0676(6) Uani 1 1 d . . . . .
N102 N -0.49871(18) 0.59909(15) 0.14348(9) 0.0442(4) Uani 1 1 d . . . . .
H102 H -0.414(2) 0.564(2) 0.1340(12) 0.071(8) Uiso 1 1 d . . . . .
C101 C -0.2838(3) 0.5931(3) -0.04844(14) 0.0909(10) Uani 1 1 d . . . . .
H101 H -0.195892 0.566936 -0.051581 0.109 Uiso 1 1 calc R . . . .
C102 C -0.3288(3) 0.6268(2) -0.11142(13) 0.0782(8) Uani 1 1 d . . . . .
H10A H -0.272621 0.622967 -0.155387 0.094 Uiso 1 1 calc R . . . .
C103 C -0.4513(3) 0.6642(2) -0.10863(12) 0.0637(7) Uani 1 1 d . . . . .
H103 H -0.483987 0.686975 -0.150667 0.076 Uiso 1 1 calc R . . . .
C104 C -0.5326(2) 0.66975(19) -0.04220(11) 0.0567(6) Uani 1 1 d . . . . .
C105 C -0.6621(3) 0.7099(3) -0.03414(14) 0.0905(10) Uani 1 1 d . . . . .
H105 H -0.699651 0.733091 -0.074535 0.109 Uiso 1 1 calc R . . . .
C106 C -0.7355(3) 0.7159(3) 0.03223(14) 0.1053(13) Uani 1 1 d . . . . .
H106 H -0.823344 0.745489 0.037236 0.126 Uiso 1 1 calc R . . . .
C107 C -0.6836(2) 0.6794(3) 0.09229(13) 0.0757(8) Uani 1 1 d . . . . .
H107 H -0.735983 0.683041 0.137566 0.091 Uiso 1 1 calc R . . . .
C108 C -0.5581(2) 0.63870(18) 0.08591(11) 0.0480(5) Uani 1 1 d . . . . .
C109 C -0.4795(2) 0.63407(18) 0.01793(11) 0.0488(5) Uani 1 1 d . . . . .
C110 C -0.55153(19) 0.60637(17) 0.21149(10) 0.0428(5) Uani 1 1 d . . . . .
H110 H -0.638262 0.642348 0.223741 0.051 Uiso 1 1 calc R . . . .
C111 C -0.48687(18) 0.56420(17) 0.26583(10) 0.0389(5) Uani 1 1 d . . . . .
C112 C -0.35508(19) 0.50583(17) 0.25131(10) 0.0403(5) Uani 1 1 d . . . . .
C113 C -0.29650(19) 0.46753(17) 0.31051(10) 0.0399(5) Uani 1 1 d . . . . .
H113 H -0.210730 0.427278 0.302773 0.048 Uiso 1 1 calc R . . . .
C114 C -0.36189(18) 0.48779(17) 0.37858(10) 0.0386(5) Uani 1 1 d . . . . .
C115 C -0.49175(19) 0.54401(17) 0.39280(10) 0.0424(5) Uani 1 1 d . . . . .
H115 H -0.536241 0.555413 0.440283 0.051 Uiso 1 1 calc R . . . .
C116 C -0.55068(19) 0.58084(17) 0.33785(10) 0.0423(5) Uani 1 1 d . . . . .
H116 H -0.637090 0.618937 0.347360 0.051 Uiso 1 1 calc R . . . .
C117 C -0.17863(18) 0.40739(17) 0.42883(10) 0.0402(5) Uani 1 1 d . . . . .
H11A H -0.132524 0.456084 0.398480 0.048 Uiso 1 1 calc R . . . .
H11B H -0.157438 0.331400 0.405741 0.048 Uiso 1 1 calc R . . . .
C118 C -0.14325(18) 0.39601(17) 0.50136(10) 0.0415(5) Uani 1 1 d . . . . .
H11C H -0.192307 0.349358 0.531465 0.050 Uiso 1 1 calc R . . . .
H11D H -0.165268 0.472650 0.523682 0.050 Uiso 1 1 calc R . . . .
C119 C -0.00504(18) 0.34128(17) 0.49874(10) 0.0402(5) Uani 1 1 d . . . . .
H11E H 0.044134 0.386721 0.467588 0.048 Uiso 1 1 calc R . . . .
H11F H 0.016542 0.263759 0.477694 0.048 Uiso 1 1 calc R . . . .
C120 C 0.03095(18) 0.33295(17) 0.57208(10) 0.0407(5) Uani 1 1 d . . . . .
H12A H 0.010198 0.410834 0.592494 0.049 Uiso 1 1 calc R . . . .
H12B H -0.020306 0.289329 0.603309 0.049 Uiso 1 1 calc R . . . .
C121 C 0.16766(18) 0.27662(17) 0.57249(10) 0.0414(5) Uani 1 1 d . . . . .
H12C H 0.219004 0.322543 0.543508 0.050 Uiso 1 1 calc R . . . .
H12D H 0.189809 0.200195 0.549873 0.050 Uiso 1 1 calc R . . . .
C122 C 0.20015(19) 0.26357(17) 0.64665(10) 0.0427(5) Uani 1 1 d . . . . .
H12E H 0.181391 0.340292 0.668442 0.051 Uiso 1 1 calc R . . . .
H12F H 0.146132 0.220590 0.676237 0.051 Uiso 1 1 calc R . . . .
C123 C 0.33589(19) 0.20265(18) 0.64756(10) 0.0437(5) Uani 1 1 d . . . . .
H12G H 0.389709 0.248430 0.620746 0.052 Uiso 1 1 calc R . . . .
H12H H 0.356277 0.128096 0.622807 0.052 Uiso 1 1 calc R . . . .
C124 C 0.3663(2) 0.18254(18) 0.72198(10) 0.0479(5) Uani 1 1 d . . . . .
H12I H 0.351584 0.257337 0.745525 0.057 Uiso 1 1 calc R . . . .
H12J H 0.308408 0.141482 0.749889 0.057 Uiso 1 1 calc R . . . .
C125 C 0.4983(3) 0.1152(2) 0.72292(12) 0.0648(7) Uani 1 1 d . . . . .
H12K H 0.557105 0.162585 0.706153 0.078 Uiso 0.65 1 calc R . P A 1
H12L H 0.520702 0.047067 0.691627 0.078 Uiso 0.65 1 calc R . P A 1
H12M H 0.551470 0.148884 0.685812 0.078 Uiso 0.35 1 calc R . P B 2
H12N H 0.504515 0.037701 0.705677 0.078 Uiso 0.35 1 calc R . P B 2
C126 C 0.5043(4) 0.0791(4) 0.8010(2) 0.0513(11) Uani 0.65 1 d . . P C 1
H12O H 0.494236 0.147379 0.830388 0.062 Uiso 0.65 1 calc R . P C 1
H12P H 0.434860 0.044141 0.819865 0.062 Uiso 0.65 1 calc R . P C 1
C127 C 0.6277(5) -0.0056(4) 0.8058(2) 0.0747(12) Uani 0.65 1 d D . P C 1
H12Q H 0.697070 0.026922 0.783001 0.090 Uiso 0.65 1 calc R . P C 1
H12R H 0.634307 -0.076380 0.779662 0.090 Uiso 0.65 1 calc R . P C 1
C128 C 0.6400(6) -0.0345(8) 0.8832(3) 0.087(2) Uani 0.65 1 d D . P C 1
H12S H 0.575458 -0.072436 0.904736 0.130 Uiso 0.65 1 calc GR . P C 1
H12T H 0.629661 0.035826 0.909709 0.130 Uiso 0.65 1 calc GR . P C 1
H12U H 0.722661 -0.085510 0.884554 0.130 Uiso 0.65 1 calc GR . P C 1
C129 C 0.5665(9) 0.0970(8) 0.7903(5) 0.055(2) Uani 0.35 1 d . . P C 2
H12V H 0.658036 0.083240 0.775183 0.066 Uiso 0.35 1 calc R . P C 2
H12W H 0.535382 0.164547 0.822367 0.066 Uiso 0.35 1 calc R . P C 2
C130 C 0.5337(8) -0.0070(6) 0.8268(4) 0.0561(17) Uani 0.35 1 d D . P C 2
H13A H 0.574246 -0.074769 0.795762 0.067 Uiso 0.35 1 calc R . P C 2
H13B H 0.442280 0.003730 0.833539 0.067 Uiso 0.35 1 calc R . P C 2
C131 C 0.5747(10) -0.0294(13) 0.8995(5) 0.077(3) Uani 0.35 1 d D . P C 2
H13C H 0.666087 -0.049235 0.892713 0.115 Uiso 0.35 1 calc GR . P C 2
H13D H 0.544151 -0.092620 0.922687 0.115 Uiso 0.35 1 calc GR . P C 2
H13E H 0.539994 0.039402 0.929388 0.115 Uiso 0.35 1 calc GR . P C 2
O200 O 0.8876(4) 0.3327(4) 0.1098(3) 0.0759(14) Uani 0.5 1 d . . P D 1
H20C H 0.863550 0.347049 0.070174 0.114 Uiso 0.5 1 d G . P D 1
H20D H 0.838823 0.378949 0.141273 0.114 Uiso 0.5 1 d G . P D 1
O201 O 0.9248(7) 0.3746(6) 0.0650(4) 0.132(2) Uani 0.5 1 d . . P E 2
H20E H 0.968586 0.422616 0.060808 0.198 Uiso 0.5 1 d G . P E 2
H20F H 0.866391 0.396738 0.041345 0.198 Uiso 0.5 1 d G . P E 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
O1 C12 1.278(2) . ?
O2 C14 1.364(2) . ?
O2 C17 1.439(2) . ?
N1 C1 1.313(3) . ?
N1 C9 1.372(3) . ?
N2 H2 1.00(2) . ?
N2 C8 1.410(2) . ?
N2 C10 1.318(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.407(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.360(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(4) . ?
C4 C5 1.413(3) . ?
C4 C9 1.418(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(3) . ?
C8 C9 1.419(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 C12 1.454(3) . ?
C11 C16 1.422(3) . ?
C12 C13 1.429(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(3) . ?
C14 C15 1.424(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.353(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.522(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.520(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O101 C112 1.285(2) . ?
O102 C114 1.362(2) . ?
O102 C117 1.442(2) . ?
N101 C101 1.318(3) . ?
N101 C109 1.357(3) . ?
N102 H102 0.93(2) . ?
N102 C108 1.403(3) . ?
N102 C110 1.324(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.402(4) . ?
C102 H10A 0.9500 . ?
C102 C103 1.329(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.416(3) . ?
C104 C105 1.395(3) . ?
C104 C109 1.400(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.376(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.394(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.356(3) . ?
C108 C109 1.427(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.389(3) . ?
C111 C112 1.450(3) . ?
C111 C116 1.428(3) . ?
C112 C113 1.422(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.370(3) . ?
C114 C115 1.425(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.350(3) . ?
C116 H116 0.9500 . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C117 C118 1.509(3) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C118 C119 1.519(3) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C119 C120 1.527(3) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.517(3) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.526(3) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C123 1.520(3) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.525(3) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 C125 1.504(3) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 H12M 0.9900 . ?
C125 H12N 0.9900 . ?
C125 C126 1.553(5) . ?
C125 C129 1.604(8) . ?
C126 H12O 0.9900 . ?
C126 H12P 0.9900 . ?
C126 C127 1.516(6) . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C127 C128 1.535(6) . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C129 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C129 C130 1.517(11) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.541(8) . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
O200 H20C 0.8501 . ?
O200 H20D 0.8503 . ?
O201 H20E 0.8497 . ?
O201 H20F 0.8501 . ?

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
C14 O2 C17 116.72(14) . . ?
C1 N1 C9 117.7(2) . . ?
C8 N2 H2 119.0(13) . . ?
C10 N2 H2 113.6(13) . . ?
C10 N2 C8 127.39(18) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.3(3) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2A 120.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C9 116.7(2) . . ?
C5 C4 C3 124.7(2) . . ?
C5 C4 C9 118.6(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
N2 C8 C9 115.04(19) . . ?
C7 C8 N2 124.8(2) . . ?
C7 C8 C9 120.1(2) . . ?
N1 C9 C4 122.5(2) . . ?
N1 C9 C8 117.78(19) . . ?
C4 C9 C8 119.7(2) . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C11 122.58(18) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 120.83(18) . . ?
C10 C11 C16 120.24(18) . . ?
C16 C11 C12 118.89(17) . . ?
O1 C12 C11 121.73(17) . . ?
O1 C12 C13 121.13(17) . . ?
C13 C12 C11 117.13(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.27(18) . . ?
C14 C13 H13 119.4 . . ?
O2 C14 C15 114.24(17) . . ?
C13 C14 O2 124.33(17) . . ?
C13 C14 C15 121.42(18) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.11(19) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 118.9 . . ?
C15 C16 C11 122.17(18) . . ?
C15 C16 H16 118.9 . . ?
O2 C17 H17A 110.0 . . ?
O2 C17 H17B 110.0 . . ?
O2 C17 C18 108.69(15) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.26(16) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.81(16) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.40(16) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.34(16) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.86(16) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.45(16) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C23 C24 C25 114.62(16) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C24 C25 C26 113.72(16) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.71(16) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.44(16) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C114 O102 C117 117.96(14) . . ?
C101 N101 C109 116.4(2) . . ?
C108 N102 H102 118.0(15) . . ?
C110 N102 H102 115.4(15) . . ?
C110 N102 C108 126.6(2) . . ?
N101 C101 H101 117.6 . . ?
N101 C101 C102 124.8(3) . . ?
C102 C101 H101 117.6 . . ?
C101 C102 H10A 120.5 . . ?
C103 C102 C101 118.9(2) . . ?
C103 C102 H10A 120.5 . . ?
C102 C103 H103 120.4 . . ?
C102 C103 C104 119.2(2) . . ?
C104 C103 H103 120.4 . . ?
C105 C104 C103 123.0(2) . . ?
C105 C104 C109 118.9(2) . . ?
C109 C104 C103 118.0(2) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.1(2) . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 119.3 . . ?
C105 C106 C107 121.4(3) . . ?
C107 C106 H106 119.3 . . ?
C106 C107 H107 120.1 . . ?
C108 C107 C106 119.8(2) . . ?
C108 C107 H107 120.1 . . ?
N102 C108 C109 116.6(2) . . ?
C107 C108 N102 123.4(2) . . ?
C107 C108 C109 120.0(2) . . ?
N101 C109 C104 122.6(2) . . ?
N101 C109 C108 117.6(2) . . ?
C104 C109 C108 119.8(2) . . ?
N102 C110 H110 118.3 . . ?
N102 C110 C111 123.5(2) . . ?
C111 C110 H110 118.3 . . ?
C110 C111 C112 121.53(18) . . ?
C110 C111 C116 119.41(19) . . ?
C116 C111 C112 119.05(18) . . ?
O101 C112 C111 120.78(18) . . ?
O101 C112 C113 121.80(19) . . ?
C113 C112 C111 117.41(17) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 C112 121.00(19) . . ?
C114 C113 H113 119.5 . . ?
O102 C114 C113 124.47(18) . . ?
O102 C114 C115 114.00(17) . . ?
C113 C114 C115 121.53(19) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 C114 119.06(18) . . ?
C116 C115 H115 120.5 . . ?
C111 C116 H116 119.0 . . ?
C115 C116 C111 121.9(2) . . ?
C115 C116 H116 119.0 . . ?
O102 C117 H11A 110.1 . . ?
O102 C117 H11B 110.1 . . ?
O102 C117 C118 107.80(15) . . ?
H11A C117 H11B 108.5 . . ?
C118 C117 H11A 110.1 . . ?
C118 C117 H11B 110.1 . . ?
C117 C118 H11C 109.0 . . ?
C117 C118 H11D 109.0 . . ?
C117 C118 C119 112.73(16) . . ?
H11C C118 H11D 107.8 . . ?
C119 C118 H11C 109.0 . . ?
C119 C118 H11D 109.0 . . ?
C118 C119 H11E 109.1 . . ?
C118 C119 H11F 109.1 . . ?
C118 C119 C120 112.52(16) . . ?
H11E C119 H11F 107.8 . . ?
C120 C119 H11E 109.1 . . ?
C120 C119 H11F 109.1 . . ?
C119 C120 H12A 108.6 . . ?
C119 C120 H12B 108.6 . . ?
H12A C120 H12B 107.6 . . ?
C121 C120 C119 114.55(16) . . ?
C121 C120 H12A 108.6 . . ?
C121 C120 H12B 108.6 . . ?
C120 C121 H12C 108.8 . . ?
C120 C121 H12D 108.8 . . ?
C120 C121 C122 113.66(16) . . ?
H12C C121 H12D 107.7 . . ?
C122 C121 H12C 108.8 . . ?
C122 C121 H12D 108.8 . . ?
C121 C122 H12E 108.8 . . ?
C121 C122 H12F 108.8 . . ?
H12E C122 H12F 107.7 . . ?
C123 C122 C121 113.83(16) . . ?
C123 C122 H12E 108.8 . . ?
C123 C122 H12F 108.8 . . ?
C122 C123 H12G 108.8 . . ?
C122 C123 H12H 108.8 . . ?
C122 C123 C124 113.80(17) . . ?
H12G C123 H12H 107.7 . . ?
C124 C123 H12G 108.8 . . ?
C124 C123 H12H 108.8 . . ?
C123 C124 H12I 108.8 . . ?
C123 C124 H12J 108.8 . . ?
H12I C124 H12J 107.7 . . ?
C125 C124 C123 113.69(18) . . ?
C125 C124 H12I 108.8 . . ?
C125 C124 H12J 108.8 . . ?
C124 C125 H12K 110.4 . . ?
C124 C125 H12L 110.4 . . ?
C124 C125 H12M 105.8 . . ?
C124 C125 H12N 105.8 . . ?
C124 C125 C126 106.7(2) . . ?
C124 C125 C129 126.2(4) . . ?
H12K C125 H12L 108.6 . . ?
H12M C125 H12N 106.2 . . ?
C126 C125 H12K 110.4 . . ?
C126 C125 H12L 110.4 . . ?
C129 C125 H12M 105.8 . . ?
C129 C125 H12N 105.8 . . ?
C125 C126 H12O 109.5 . . ?
C125 C126 H12P 109.5 . . ?
H12O C126 H12P 108.1 . . ?
C127 C126 C125 110.8(4) . . ?
C127 C126 H12O 109.5 . . ?
C127 C126 H12P 109.5 . . ?
C126 C127 H12Q 109.3 . . ?
C126 C127 H12R 109.3 . . ?
C126 C127 C128 111.6(5) . . ?
H12Q C127 H12R 108.0 . . ?
C128 C127 H12Q 109.3 . . ?
C128 C127 H12R 109.3 . . ?
C127 C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
C127 C128 H12U 109.5 . . ?
H12S C128 H12T 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
C125 C129 H12V 110.8 . . ?
C125 C129 H12W 110.8 . . ?
H12V C129 H12W 108.9 . . ?
C130 C129 C125 104.5(6) . . ?
C130 C129 H12V 110.8 . . ?
C130 C129 H12W 110.8 . . ?
C129 C130 H13A 109.0 . . ?
C129 C130 H13B 109.0 . . ?
C129 C130 C131 113.0(7) . . ?
H13A C130 H13B 107.8 . . ?
C131 C130 H13A 109.0 . . ?
C131 C130 H13B 109.0 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H20C O200 H20D 109.5 . . ?
H20E O201 H20F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O1 1.00(2) 1.76(2) 2.593(2) 138.4(19) . yes
N102 H102 O101 0.93(2) 1.86(2) 2.610(2) 136(2) . yes
O200 H20D O101 0.85 1.85 2.672(4) 162.4 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C12 C13 C14 177.58(17) . . . . ?
O2 C14 C15 C16 179.18(17) . . . . ?
O2 C17 C18 C19 179.25(15) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N2 C8 C9 N1 0.0(3) . . . . ?
N2 C8 C9 C4 179.87(17) . . . . ?
N2 C10 C11 C12 -0.7(3) . . . . ?
N2 C10 C11 C16 176.96(18) . . . . ?
C1 N1 C9 C4 -0.1(3) . . . . ?
C1 N1 C9 C8 179.70(19) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 180.0(2) . . . . ?
C2 C3 C4 C9 0.2(3) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C3 C4 C9 N1 0.0(3) . . . . ?
C3 C4 C9 C8 -179.87(19) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C4 C9 N1 -179.82(19) . . . . ?
C5 C4 C9 C8 0.4(3) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 N2 179.93(19) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 N1 179.48(19) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C8 N2 C10 C11 -177.71(18) . . . . ?
C9 N1 C1 C2 0.1(3) . . . . ?
C9 C4 C5 C6 0.1(3) . . . . ?
C10 N2 C8 C7 -3.5(3) . . . . ?
C10 N2 C8 C9 175.95(18) . . . . ?
C10 C11 C12 O1 -0.3(3) . . . . ?
C10 C11 C12 C13 178.75(16) . . . . ?
C10 C11 C16 C15 -177.83(18) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C12 C13 C14 O2 -178.09(16) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 O2 C17 C18 177.78(15) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C16 C11 C12 O1 -177.98(17) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
C17 O2 C14 C13 0.7(3) . . . . ?
C17 O2 C14 C15 -178.38(16) . . . . ?
C17 C18 C19 C20 -179.71(16) . . . . ?
C18 C19 C20 C21 -178.76(16) . . . . ?
C19 C20 C21 C22 179.73(16) . . . . ?
C20 C21 C22 C23 -178.38(16) . . . . ?
C21 C22 C23 C24 -179.15(16) . . . . ?
C22 C23 C24 C25 -177.67(16) . . . . ?
C23 C24 C25 C26 178.36(16) . . . . ?
C24 C25 C26 C27 178.23(16) . . . . ?
C25 C26 C27 C28 -179.62(16) . . . . ?
O101 C112 C113 C114 177.26(18) . . . . ?
O102 C114 C115 C116 177.58(16) . . . . ?
O102 C117 C118 C119 179.10(15) . . . . ?
N101 C101 C102 C103 0.2(5) . . . . ?
N102 C108 C109 N101 -1.8(3) . . . . ?
N102 C108 C109 C104 178.55(19) . . . . ?
N102 C110 C111 C112 -1.5(3) . . . . ?
N102 C110 C111 C116 177.06(18) . . . . ?
C101 N101 C109 C104 0.5(4) . . . . ?
C101 N101 C109 C108 -179.1(2) . . . . ?
C101 C102 C103 C104 0.5(4) . . . . ?
C102 C103 C104 C105 178.8(3) . . . . ?
C102 C103 C104 C109 -0.6(4) . . . . ?
C103 C104 C105 C106 -178.2(3) . . . . ?
C103 C104 C109 N101 0.2(3) . . . . ?
C103 C104 C109 C108 179.8(2) . . . . ?
C104 C105 C106 C107 -1.9(6) . . . . ?
C105 C104 C109 N101 -179.3(2) . . . . ?
C105 C104 C109 C108 0.3(4) . . . . ?
C105 C106 C107 C108 1.1(5) . . . . ?
C106 C107 C108 N102 -179.2(3) . . . . ?
C106 C107 C108 C109 0.5(4) . . . . ?
C107 C108 C109 N101 178.5(2) . . . . ?
C107 C108 C109 C104 -1.1(3) . . . . ?
C108 N102 C110 C111 179.40(19) . . . . ?
C109 N101 C101 C102 -0.7(4) . . . . ?
C109 C104 C105 C106 1.2(5) . . . . ?
C110 N102 C108 C107 -7.8(4) . . . . ?
C110 N102 C108 C109 172.54(19) . . . . ?
C110 C111 C112 O101 0.0(3) . . . . ?
C110 C111 C112 C113 178.88(17) . . . . ?
C110 C111 C116 C115 -178.44(18) . . . . ?
C111 C112 C113 C114 -1.6(3) . . . . ?
C112 C111 C116 C115 0.1(3) . . . . ?
C112 C113 C114 O102 -176.99(17) . . . . ?
C112 C113 C114 C115 2.4(3) . . . . ?
C113 C114 C115 C116 -1.8(3) . . . . ?
C114 O102 C117 C118 173.24(15) . . . . ?
C114 C115 C116 C111 0.6(3) . . . . ?
C116 C111 C112 O101 -178.53(17) . . . . ?
C116 C111 C112 C113 0.3(3) . . . . ?
C117 O102 C114 C113 3.2(3) . . . . ?
C117 O102 C114 C115 -176.22(15) . . . . ?
C117 C118 C119 C120 178.42(15) . . . . ?
C118 C119 C120 C121 178.80(16) . . . . ?
C119 C120 C121 C122 -176.97(16) . . . . ?
C120 C121 C122 C123 177.55(16) . . . . ?
C121 C122 C123 C124 -176.12(16) . . . . ?
C122 C123 C124 C125 176.03(18) . . . . ?
C123 C124 C125 C126 -167.3(2) . . . . ?
C123 C124 C125 C129 169.3(4) . . . . ?
C124 C125 C126 C127 170.6(3) . . . . ?
C124 C125 C129 C130 87.2(7) . . . . ?
C125 C126 C127 C128 175.1(4) . . . . ?
C125 C129 C130 C131 -171.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.681
