# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
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data_rd1721
_database_code_depnum_ccdc_archive 'CCDC 2338469'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H57 Li3 N6 Si3'
_chemical_formula_sum            'C51 H57 Li3 N6 Si3'
_chemical_formula_weight         859.11
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

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

_cell_length_a                   11.5186(9)
_cell_length_b                   19.8427(16)
_cell_length_c                   21.2591(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.794(2)
_cell_angle_gamma                90
_cell_volume                     4773.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.7732.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            140713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         0.975
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                18559
_reflns_number_total             22777
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 7374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         22777
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.030
_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)+(0.0378P)²+1.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C36(H36), C37(H37), C38(H38), C39(H39),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C53(H53), C54(H54),
  C55(H55), C56(H56), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63),
 C64(H64), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76), C78(H78),
  C79(H79), C80(H80), C81(H81), C87(H87), C88(H88), C89(H89), C90(H90),
 C92(H92), C93(H93), C95(H95), C96(H96), C97(H97), C98(H98)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Si1 Si 0.46849(8) 0.27629(5) 0.52674(4) 0.0177(2) Uani 1 1 d . . . . .
Si2 Si 0.63897(8) 0.21373(5) 0.80077(4) 0.0180(2) Uani 1 1 d . . . . .
Si3 Si 0.48853(8) 0.45261(5) 0.76721(5) 0.0161(2) Uani 1 1 d . . . . .
Li1 Li 0.5700(6) 0.2304(3) 0.6569(3) 0.0281(15) Uani 1 1 d . . . . .
Li2 Li 0.4231(6) 0.3021(3) 0.7406(3) 0.0240(13) Uani 1 1 d . . . . .
Li3 Li 0.5025(6) 0.3736(3) 0.6348(3) 0.0256(14) Uani 1 1 d . . . . .
N1 N 0.6769(3) 0.30990(15) 0.56124(13) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.5743(2) 0.29886(14) 0.59272(13) 0.0175(6) Uani 1 1 d . . . . .
N3 N 0.4503(2) 0.15949(14) 0.75470(13) 0.0165(6) Uani 1 1 d . . . . .
N4 N 0.5177(2) 0.21866(14) 0.73865(13) 0.0170(6) Uani 1 1 d . . . . .
N5 N 0.3073(2) 0.40865(14) 0.66803(13) 0.0166(6) Uani 1 1 d . . . . .
N6 N 0.4225(2) 0.39563(14) 0.70915(13) 0.0156(6) Uani 1 1 d . . . . .
C1 C 0.7712(3) 0.26287(18) 0.57477(17) 0.0207(8) Uani 1 1 d . . . . .
C2 C 0.7986(3) 0.2281(2) 0.63280(18) 0.0266(9) Uani 1 1 d . . . . .
H2 H 0.755970 0.237929 0.665881 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8867(4) 0.1796(2) 0.6430(2) 0.0369(10) Uani 1 1 d . . . . .
H3 H 0.903952 0.156585 0.682874 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9496(4) 0.1646(2) 0.5953(2) 0.0389(11) Uani 1 1 d . . . . .
H4 H 1.009448 0.130985 0.601941 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9242(4) 0.1991(2) 0.5381(2) 0.0346(10) Uani 1 1 d . . . . .
H5 H 0.967163 0.188573 0.505381 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8376(3) 0.24893(19) 0.52672(18) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.8194(3) 0.2851(2) 0.46567(18) 0.0266(9) Uani 1 1 d . . . . .
H7 H 0.834097 0.260559 0.429613 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7845(3) 0.3489(2) 0.45519(18) 0.0279(9) Uani 1 1 d . . . . .
H8 H 0.776327 0.364364 0.412290 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7574(3) 0.39797(19) 0.50176(17) 0.0228(8) Uani 1 1 d . . . . .
C10 C 0.7774(3) 0.4664(2) 0.49254(19) 0.0281(9) Uani 1 1 d . . . . .
H10 H 0.803805 0.480391 0.454844 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7598(3) 0.5139(2) 0.5368(2) 0.0306(9) Uani 1 1 d . . . . .
H11 H 0.773731 0.560228 0.529644 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7218(3) 0.4942(2) 0.5917(2) 0.0285(9) Uani 1 1 d . . . . .
H12 H 0.711467 0.526683 0.623036 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6987(3) 0.42666(19) 0.60117(17) 0.0218(8) Uani 1 1 d . . . . .
H13 H 0.672888 0.413398 0.639221 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7126(3) 0.37824(18) 0.55628(16) 0.0187(7) Uani 1 1 d . . . . .
C15 C 0.5064(4) 0.19673(19) 0.48767(18) 0.0275(9) Uani 1 1 d . . . . .
H15A H 0.578065 0.203821 0.469884 0.041 Uiso 1 1 calc R U . . .
H15B H 0.440943 0.184277 0.453191 0.041 Uiso 1 1 calc R U . . .
H15C H 0.520151 0.160475 0.519503 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4420(3) 0.34324(19) 0.46406(17) 0.0247(8) Uani 1 1 d . . . . .
H16A H 0.426634 0.386207 0.483723 0.037 Uiso 1 1 calc R U . . .
H16B H 0.373522 0.330999 0.431298 0.037 Uiso 1 1 calc R U . . .
H16C H 0.511882 0.347691 0.444251 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3305(3) 0.26095(19) 0.55961(18) 0.0245(8) Uani 1 1 d . . . . .
H17A H 0.339872 0.219827 0.585601 0.037 Uiso 1 1 calc R U . . .
H17B H 0.263242 0.255722 0.524152 0.037 Uiso 1 1 calc R U . . .
H17C H 0.316334 0.299287 0.586238 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3359(3) 0.17328(17) 0.76731(16) 0.0158(7) Uani 1 1 d . . . . .
C19 C 0.2620(3) 0.22199(18) 0.73460(16) 0.0195(7) Uani 1 1 d . . . . .
H19 H 0.285016 0.244714 0.699568 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1551(3) 0.23830(19) 0.75185(19) 0.0252(8) Uani 1 1 d . . . . .
H20 H 0.106121 0.272151 0.729046 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1205(3) 0.2053(2) 0.80211(18) 0.0271(9) Uani 1 1 d . . . . .
H21 H 0.048612 0.217151 0.815092 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1911(3) 0.15443(18) 0.83378(18) 0.0229(8) Uani 1 1 d . . . . .
H22 H 0.166354 0.131434 0.868177 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2979(3) 0.13632(17) 0.81619(16) 0.0185(7) Uani 1 1 d . . . . .
C24 C 0.3646(3) 0.07878(17) 0.84735(17) 0.0202(8) Uani 1 1 d . . . . .
H24 H 0.359277 0.070700 0.890768 0.024 Uiso 1 1 calc R U . . .
C25 C 0.4323(3) 0.03637(17) 0.82111(17) 0.0204(8) Uani 1 1 d . . . . .
H25 H 0.469301 0.001257 0.847984 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4560(3) 0.03777(17) 0.75572(17) 0.0197(7) Uani 1 1 d . . . . .
C27 C 0.4769(3) -0.02286(19) 0.7265(2) 0.0278(9) Uani 1 1 d . . . . .
H27 H 0.480481 -0.063511 0.750387 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4924(4) -0.0252(2) 0.6638(2) 0.0369(11) Uani 1 1 d . . . . .
H28 H 0.506125 -0.066995 0.644613 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4879(4) 0.0343(2) 0.6291(2) 0.0360(10) Uani 1 1 d . . . . .
H29 H 0.495720 0.033085 0.585443 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4720(3) 0.0950(2) 0.65753(18) 0.0249(8) Uani 1 1 d . . . . .
H30 H 0.470741 0.135493 0.633510 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4578(3) 0.09791(17) 0.72124(16) 0.0175(7) Uani 1 1 d . . . . .
C32 C 0.7352(3) 0.28908(19) 0.79378(19) 0.0266(9) Uani 1 1 d . . . . .
H32A H 0.718122 0.306137 0.749747 0.040 Uiso 1 1 calc R U . . .
H32B H 0.818553 0.275867 0.804785 0.040 Uiso 1 1 calc R U . . .
H32C H 0.719116 0.324441 0.823159 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6004(3) 0.2140(2) 0.88239(17) 0.0300(9) Uani 1 1 d . . . . .
H33A H 0.556496 0.255134 0.888037 0.045 Uiso 1 1 calc R U . . .
H33B H 0.673020 0.212332 0.914842 0.045 Uiso 1 1 calc R U . . .
H33C H 0.551488 0.174535 0.887076 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7307(3) 0.13645(19) 0.7962(2) 0.0277(9) Uani 1 1 d . . . . .
H34A H 0.682828 0.096195 0.799307 0.042 Uiso 1 1 calc R U . . .
H34B H 0.798860 0.136760 0.831560 0.042 Uiso 1 1 calc R U . . .
H34C H 0.758398 0.136014 0.755326 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3109(3) 0.44915(17) 0.61269(16) 0.0194(7) Uani 1 1 d . . . . .
C36 C 0.4066(3) 0.49135(18) 0.61098(18) 0.0222(8) Uani 1 1 d . . . . .
H36 H 0.466838 0.494884 0.648035 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4172(3) 0.52856(19) 0.55694(18) 0.0259(8) Uani 1 1 d . . . . .
H37 H 0.483580 0.557116 0.557565 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3309(4) 0.5240(2) 0.50222(18) 0.0294(9) Uani 1 1 d . . . . .
H38 H 0.335764 0.550233 0.465431 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2378(4) 0.4804(2) 0.50242(18) 0.0284(9) Uani 1 1 d . . . . .
H39 H 0.179620 0.476284 0.464514 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2248(3) 0.44186(18) 0.55572(17) 0.0242(8) Uani 1 1 d . . . . .
C41 C 0.1242(3) 0.3959(2) 0.54859(19) 0.0290(9) Uani 1 1 d . . . . .
H41 H 0.096693 0.378644 0.506761 0.035 Uiso 1 1 calc R U . . .
C42 C 0.0669(3) 0.3754(2) 0.5936(2) 0.0299(9) Uani 1 1 d . . . . .
H42 H 0.002486 0.345555 0.580195 0.036 Uiso 1 1 calc R U . . .
C43 C 0.0911(3) 0.39318(18) 0.66108(18) 0.0225(8) Uani 1 1 d . . . . .
C44 C -0.0052(3) 0.3914(2) 0.6928(2) 0.0301(9) Uani 1 1 d . . . . .
H44 H -0.081165 0.381011 0.668632 0.036 Uiso 1 1 calc R U . . .
C45 C 0.0052(3) 0.4039(2) 0.7570(2) 0.0307(9) Uani 1 1 d . . . . .
H45 H -0.062483 0.404612 0.776597 0.037 Uiso 1 1 calc R U . . .
C46 C 0.1162(3) 0.4155(2) 0.7922(2) 0.0289(9) Uani 1 1 d . . . . .
H46 H 0.126199 0.422220 0.837179 0.035 Uiso 1 1 calc R U . . .
C47 C 0.2137(3) 0.41734(19) 0.76253(18) 0.0245(8) Uani 1 1 d . . . . .
H47 H 0.289518 0.425242 0.787946 0.029 Uiso 1 1 calc R U . . .
C48 C 0.2045(3) 0.40810(17) 0.69708(17) 0.0192(7) Uani 1 1 d . . . . .
C49 C 0.5080(3) 0.4142(2) 0.84986(17) 0.0264(9) Uani 1 1 d . . . . .
H49A H 0.432652 0.415539 0.864869 0.040 Uiso 1 1 calc R U . . .
H49B H 0.567544 0.439775 0.879373 0.040 Uiso 1 1 calc R U . . .
H49C H 0.534037 0.367296 0.848186 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6455(3) 0.47058(19) 0.75917(18) 0.0223(8) Uani 1 1 d . . . . .
H50A H 0.686606 0.428030 0.754974 0.033 Uiso 1 1 calc R U . . .
H50B H 0.685964 0.494702 0.797265 0.033 Uiso 1 1 calc R U . . .
H50C H 0.645817 0.498373 0.721091 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4120(3) 0.53593(19) 0.76712(18) 0.0264(9) Uani 1 1 d . . . . .
H51A H 0.460877 0.571198 0.752964 0.040 Uiso 1 1 calc R U . . .
H51B H 0.399671 0.546187 0.810477 0.040 Uiso 1 1 calc R U . . .
H51C H 0.335461 0.534000 0.737860 0.040 Uiso 1 1 calc R U . . .
Si4 Si 1.03325(8) 0.77694(5) 0.98676(4) 0.01395(19) Uani 1 1 d . . . . .
Si5 Si 0.81584(8) 0.71710(5) 0.70691(4) 0.01407(19) Uani 1 1 d . . . . .
Si6 Si 1.02187(8) 0.93094(5) 0.72561(4) 0.01478(19) Uani 1 1 d . . . . .
Li4 Li 0.9877(5) 0.8546(3) 0.8627(3) 0.0212(13) Uani 1 1 d . . . . .
Li5 Li 1.0690(5) 0.7722(3) 0.7628(3) 0.0202(12) Uani 1 1 d . . . . .
Li6 Li 0.9438(5) 0.7099(3) 0.8548(3) 0.0221(13) Uani 1 1 d . . . . .
N7 N 0.8238(2) 0.79364(13) 0.94247(12) 0.0134(6) Uani 1 1 d . . . . .
N8 N 0.9316(2) 0.78275(14) 0.91516(12) 0.0136(6) Uani 1 1 d . . . . .
N9 N 0.9755(2) 0.63004(14) 0.75081(13) 0.0150(6) Uani 1 1 d . . . . .
N10 N 0.9446(2) 0.70236(13) 0.76129(13) 0.0143(6) Uani 1 1 d . . . . .
N11 N 1.1837(2) 0.88160(14) 0.82751(13) 0.0127(6) Uani 1 1 d . . . . .
N12 N 1.0671(2) 0.87154(14) 0.78700(12) 0.0131(6) Uani 1 1 d . . . . .
C52 C 0.7408(3) 0.74018(16) 0.93790(16) 0.0152(7) Uani 1 1 d . . . . .
C53 C 0.7232(3) 0.69469(17) 0.88705(16) 0.0174(7) Uani 1 1 d . . . . .
H53 H 0.764884 0.700566 0.852902 0.021 Uiso 1 1 calc R U . . .
C54 C 0.6456(3) 0.64097(18) 0.88553(18) 0.0225(8) Uani 1 1 d . . . . .
H54 H 0.634977 0.610239 0.850657 0.027 Uiso 1 1 calc R U . . .
C55 C 0.5833(3) 0.63206(19) 0.93511(19) 0.0256(8) Uani 1 1 d . . . . .
H55 H 0.529720 0.595530 0.934261 0.031 Uiso 1 1 calc R U . . .
C56 C 0.6005(3) 0.67689(19) 0.98529(18) 0.0242(8) Uani 1 1 d . . . . .
H56 H 0.558730 0.670345 1.019335 0.029 Uiso 1 1 calc R U . . .
C57 C 0.6771(3) 0.73162(17) 0.98794(16) 0.0177(7) Uani 1 1 d . . . . .
C58 C 0.6897(3) 0.7784(2) 1.04243(16) 0.0223(8) Uani 1 1 d . . . . .
H58 H 0.682122 0.759422 1.082491 0.027 Uiso 1 1 calc R U . . .
C59 C 0.7103(3) 0.84398(19) 1.04196(17) 0.0203(8) Uani 1 1 d . . . . .
H59 H 0.716973 0.866739 1.081792 0.024 Uiso 1 1 calc R U . . .
C60 C 0.7239(3) 0.88524(18) 0.98682(16) 0.0171(7) Uani 1 1 d . . . . .
C61 C 0.6861(3) 0.95210(19) 0.98333(18) 0.0234(8) Uani 1 1 d . . . . .
H61 H 0.653965 0.970171 1.017735 0.028 Uiso 1 1 calc R U . . .
C62 C 0.6937(3) 0.99307(18) 0.93170(19) 0.0262(9) Uani 1 1 d . . . . .
H62 H 0.668035 1.038616 0.930889 0.031 Uiso 1 1 calc R U . . .
C63 C 0.7396(3) 0.96654(19) 0.88092(18) 0.0248(8) Uani 1 1 d . . . . .
H63 H 0.744309 0.993801 0.844755 0.030 Uiso 1 1 calc R U . . .
C64 C 0.7784(3) 0.90033(17) 0.88312(16) 0.0173(7) Uani 1 1 d . . . . .
H64 H 0.808641 0.882399 0.848014 0.021 Uiso 1 1 calc R U . . .
C65 C 0.7736(3) 0.85930(17) 0.93643(16) 0.0151(7) Uani 1 1 d . . . . .
C66 C 1.1807(3) 0.76327(18) 0.96393(17) 0.0207(8) Uani 1 1 d . . . . .
H66A H 1.197420 0.714858 0.963531 0.031 Uiso 1 1 calc R U . . .
H66B H 1.242056 0.785707 0.995068 0.031 Uiso 1 1 calc R U . . .
H66C H 1.179913 0.782083 0.921224 0.031 Uiso 1 1 calc R U . . .
C67 C 1.0053(3) 0.70413(18) 1.03788(16) 0.0221(8) Uani 1 1 d . . . . .
H67A H 0.928969 0.710231 1.051186 0.033 Uiso 1 1 calc R U . . .
H67B H 1.068231 0.701807 1.075859 0.033 Uiso 1 1 calc R U . . .
H67C H 1.003999 0.662219 1.013371 0.033 Uiso 1 1 calc R U . . .
C68 C 1.0424(3) 0.85562(19) 1.03617(17) 0.0218(8) Uani 1 1 d . . . . .
H68A H 1.061047 0.893973 1.010761 0.033 Uiso 1 1 calc R U . . .
H68B H 1.104561 0.850555 1.074236 0.033 Uiso 1 1 calc R U . . .
H68C H 0.966454 0.863480 1.049350 0.033 Uiso 1 1 calc R U . . .
C69 C 1.0557(3) 0.62167(17) 0.70717(16) 0.0161(7) Uani 1 1 d . . . . .
C70 C 1.0145(3) 0.58464(18) 0.65227(17) 0.0217(8) Uani 1 1 d . . . . .
H70 H 0.941152 0.561580 0.648009 0.026 Uiso 1 1 calc R U . . .
C71 C 1.0791(4) 0.58080(19) 0.60338(18) 0.0268(9) Uani 1 1 d . . . . .
H71 H 1.050485 0.555042 0.566028 0.032 Uiso 1 1 calc R U . . .
C72 C 1.1851(4) 0.6146(2) 0.60946(18) 0.0274(9) Uani 1 1 d . . . . .
H72 H 1.227432 0.614236 0.575149 0.033 Uiso 1 1 calc R U . . .
C73 C 1.2300(3) 0.64892(18) 0.66476(18) 0.0226(8) Uani 1 1 d . . . . .
H73 H 1.303533 0.671671 0.668388 0.027 Uiso 1 1 calc R U . . .
C74 C 1.1685(3) 0.65092(16) 0.71642(16) 0.0167(7) Uani 1 1 d . . . . .
C75 C 1.2296(3) 0.67661(16) 0.77802(16) 0.0171(7) Uani 1 1 d . . . . .
H75 H 1.289852 0.709030 0.776951 0.020 Uiso 1 1 calc R U . . .
C76 C 1.2096(3) 0.65927(17) 0.83618(16) 0.0179(7) Uani 1 1 d . . . . .
H76 H 1.260128 0.679832 0.871394 0.021 Uiso 1 1 calc R U . . .
C77 C 1.1214(3) 0.61339(16) 0.85281(16) 0.0161(7) Uani 1 1 d . . . . .
C78 C 1.1447(3) 0.58132(18) 0.91267(17) 0.0213(8) Uani 1 1 d . . . . .
H78 H 1.216580 0.590905 0.941226 0.026 Uiso 1 1 calc R U . . .
C79 C 1.0660(3) 0.53608(18) 0.93144(18) 0.0232(8) Uani 1 1 d . . . . .
H79 H 1.084281 0.514962 0.972203 0.028 Uiso 1 1 calc R U . . .
C80 C 0.9602(3) 0.52180(18) 0.89023(18) 0.0239(8) Uani 1 1 d . . . . .
H80 H 0.905806 0.490748 0.902532 0.029 Uiso 1 1 calc R U . . .
C81 C 0.9349(3) 0.55324(17) 0.83107(18) 0.0212(8) Uani 1 1 d . . . . .
H81 H 0.862118 0.543746 0.803239 0.025 Uiso 1 1 calc R U . . .
C82 C 1.0131(3) 0.59822(16) 0.81144(16) 0.0152(7) Uani 1 1 d . . . . .
C83 C 0.6939(3) 0.65514(18) 0.70993(17) 0.0206(8) Uani 1 1 d . . . . .
H83A H 0.725134 0.609186 0.710228 0.031 Uiso 1 1 calc R U . . .
H83B H 0.631181 0.661215 0.672270 0.031 Uiso 1 1 calc R U . . .
H83C H 0.661641 0.662681 0.748860 0.031 Uiso 1 1 calc R U . . .
C84 C 0.7654(3) 0.80210(17) 0.72844(16) 0.0178(7) Uani 1 1 d . . . . .
H84A H 0.728514 0.798268 0.766243 0.027 Uiso 1 1 calc R U . . .
H84B H 0.707865 0.820065 0.692510 0.027 Uiso 1 1 calc R U . . .
H84C H 0.833450 0.832553 0.737860 0.027 Uiso 1 1 calc R U . . .
C85 C 0.8342(3) 0.7176(2) 0.62077(16) 0.0231(8) Uani 1 1 d . . . . .
H85A H 0.907639 0.741023 0.617223 0.035 Uiso 1 1 calc R U . . .
H85B H 0.767068 0.740943 0.594639 0.035 Uiso 1 1 calc R U . . .
H85C H 0.837547 0.671139 0.605609 0.035 Uiso 1 1 calc R U . . .
C86 C 1.1884(3) 0.92925(17) 0.87790(15) 0.0148(7) Uani 1 1 d . . . . .
C87 C 1.0918(3) 0.97238(17) 0.87701(16) 0.0176(7) Uani 1 1 d . . . . .
H87 H 1.026642 0.968946 0.842388 0.021 Uiso 1 1 calc R U . . .
C88 C 1.0868(3) 1.02005(18) 0.92451(16) 0.0220(8) Uani 1 1 d . . . . .
H88 H 1.019251 1.048171 0.921683 0.026 Uiso 1 1 calc R U . . .
C89 C 1.1784(4) 1.0266(2) 0.97512(17) 0.0259(8) Uani 1 1 d . . . . .
H89 H 1.177586 1.060172 1.006850 0.031 Uiso 1 1 calc R U . . .
C90 C 1.2727(3) 0.98253(19) 0.97867(17) 0.0243(8) Uani 1 1 d . . . . .
H90 H 1.335595 0.986000 1.014475 0.029 Uiso 1 1 calc R U . . .
C91 C 1.2807(3) 0.93355(18) 0.93295(16) 0.0180(7) Uani 1 1 d . . . . .
C92 C 1.3815(3) 0.88851(19) 0.94777(17) 0.0235(8) Uani 1 1 d . . . . .
H92 H 1.421130 0.888711 0.991183 0.028 Uiso 1 1 calc R U . . .
C93 C 1.4263(3) 0.84712(19) 0.90949(18) 0.0228(8) Uani 1 1 d . . . . .
H93 H 1.490440 0.820040 0.929877 0.027 Uiso 1 1 calc R U . . .
C94 C 1.3911(3) 0.83730(17) 0.84064(17) 0.0188(7) Uani 1 1 d . . . . .
C95 C 1.4753(3) 0.80619(18) 0.81078(18) 0.0233(8) Uani 1 1 d . . . . .
H95 H 1.548398 0.793342 0.836663 0.028 Uiso 1 1 calc R U . . .
C96 C 1.4587(3) 0.79305(17) 0.74598(19) 0.0229(8) Uani 1 1 d . . . . .
H96 H 1.518061 0.771553 0.727618 0.027 Uiso 1 1 calc R U . . .
C97 C 1.3528(3) 0.81226(17) 0.70898(17) 0.0193(7) Uani 1 1 d . . . . .
H97 H 1.339009 0.804803 0.664050 0.023 Uiso 1 1 calc R U . . .
C98 C 1.2653(3) 0.84266(16) 0.73687(16) 0.0157(7) Uani 1 1 d . . . . .
H98 H 1.192567 0.854783 0.710270 0.019 Uiso 1 1 calc R U . . .
C99 C 1.2812(3) 0.85585(16) 0.80263(16) 0.0136(7) Uani 1 1 d . . . . .
C100 C 0.9780(3) 0.88677(19) 0.64619(16) 0.0216(8) Uani 1 1 d . . . . .
H10A H 1.025503 0.845852 0.645954 0.032 Uiso 1 1 calc R U . . .
H10B H 0.991469 0.916844 0.611712 0.032 Uiso 1 1 calc R U . . .
H10C H 0.894064 0.874670 0.639638 0.032 Uiso 1 1 calc R U . . .
C101 C 0.8847(3) 0.98010(18) 0.73251(18) 0.0230(8) Uani 1 1 d . . . . .
H10D H 0.826804 0.949908 0.746165 0.034 Uiso 1 1 calc R U . . .
H10E H 0.850815 0.999772 0.690832 0.034 Uiso 1 1 calc R U . . .
H10F H 0.905213 1.016169 0.764133 0.034 Uiso 1 1 calc R U . . .
C102 C 1.1369(3) 0.99527(18) 0.71824(18) 0.0223(8) Uani 1 1 d . . . . .
H10G H 1.167140 1.015062 0.760364 0.033 Uiso 1 1 calc R U . . .
H10H H 1.102058 1.030752 0.688549 0.033 Uiso 1 1 calc R U . . .
H10I H 1.201960 0.973768 0.701948 0.033 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
Si1 Li1 2.940(7) . ?
Si1 Li3 2.969(6) . ?
Si1 N2 1.736(3) . ?
Si1 C15 1.873(4) . ?
Si1 C16 1.866(4) . ?
Si1 C17 1.877(4) . ?
Si2 Li1 3.031(6) . ?
Si2 Li2 3.115(6) . ?
Si2 N4 1.736(3) . ?
Si2 C32 1.884(4) . ?
Si2 C33 1.870(4) . ?
Si2 C34 1.875(4) . ?
Si3 Li2 3.105(6) . ?
Si3 N6 1.740(3) . ?
Si3 C49 1.890(4) . ?
Si3 C50 1.882(4) . ?
Si3 C51 1.873(4) . ?
Li1 Li2 3.031(9) . ?
Li1 Li3 2.960(9) . ?
Li1 N2 1.933(7) . ?
Li1 N4 1.957(7) . ?
Li1 C2 2.775(7) . ?
Li2 Li3 2.946(9) . ?
Li2 N4 1.987(7) . ?
Li2 N6 1.972(7) . ?
Li2 C19 2.429(7) . ?
Li3 N2 1.989(7) . ?
Li3 N5 2.576(7) . ?
Li3 N6 2.022(7) . ?
Li3 C13 2.708(7) . ?
Li3 C35 2.637(7) . ?
Li3 C36 2.594(7) . ?
N1 N2 1.479(4) . ?
N1 C1 1.421(4) . ?
N1 C14 1.427(4) . ?
N3 N4 1.482(4) . ?
N3 C18 1.419(4) . ?
N3 C31 1.425(4) . ?
N5 N6 1.469(4) . ?
N5 C35 1.432(4) . ?
N5 C48 1.434(4) . ?
C1 C2 1.397(5) . ?
C1 C6 1.413(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(6) . ?
C6 C7 1.464(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.334(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.463(5) . ?
C9 C10 1.398(5) . ?
C9 C14 1.410(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.386(5) . ?
C18 C23 1.407(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(5) . ?
C23 C24 1.463(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.338(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.466(5) . ?
C26 C27 1.396(5) . ?
C26 C31 1.403(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.390(5) . ?
C35 C40 1.422(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(5) . ?
C40 C41 1.460(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.324(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.453(5) . ?
C43 C44 1.403(5) . ?
C43 C48 1.416(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Si4 Li4 3.015(6) . ?
Si4 Li6 3.102(6) . ?
Si4 N8 1.742(3) . ?
Si4 C66 1.872(4) . ?
Si4 C67 1.872(3) . ?
Si4 C68 1.874(4) . ?
Si5 Li5 3.133(6) . ?
Si5 N10 1.726(3) . ?
Si5 C83 1.877(4) . ?
Si5 C84 1.868(3) . ?
Si5 C85 1.882(3) . ?
Si6 N12 1.763(3) . ?
Si6 C100 1.885(4) . ?
Si6 C101 1.886(4) . ?
Si6 C102 1.868(4) . ?
Li4 Li5 2.967(8) . ?
Li4 Li6 2.915(9) . ?
Li4 N8 1.992(6) . ?
Li4 N11 2.564(6) . ?
Li4 N12 2.022(6) . ?
Li4 C64 2.686(7) . ?
Li4 C86 2.714(7) . ?
Li4 C87 2.618(7) . ?
Li5 Li6 2.913(8) . ?
Li5 N10 1.990(6) . ?
Li5 N12 2.038(7) . ?
Li5 C75 2.627(7) . ?
Li6 N8 1.956(7) . ?
Li6 N10 1.995(6) . ?
Li6 C53 2.770(7) . ?
Li6 C82 2.583(7) . ?
N7 N8 1.482(4) . ?
N7 C52 1.419(4) . ?
N7 C65 1.421(4) . ?
N9 N10 1.505(4) . ?
N9 C69 1.436(4) . ?
N9 C82 1.428(4) . ?
N11 N12 1.466(4) . ?
N11 C86 1.422(4) . ?
N11 C99 1.423(4) . ?
C52 C53 1.394(5) . ?
C52 C57 1.411(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(5) . ?
C57 C58 1.471(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.323(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.462(5) . ?
C60 C61 1.394(5) . ?
C60 C65 1.404(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.405(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.386(5) . ?
C69 C74 1.403(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.373(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.415(5) . ?
C74 C75 1.458(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.344(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.456(5) . ?
C77 C78 1.403(5) . ?
C77 C82 1.418(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.386(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.390(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.386(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.401(5) . ?
C86 C91 1.429(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.393(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.365(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.385(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.390(5) . ?
C91 C92 1.452(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.327(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.457(5) . ?
C94 C95 1.399(5) . ?
C94 C99 1.417(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.380(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.375(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.398(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.400(5) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 Si1 Li3 60.12(18) . . ?
N2 Si1 C15 112.90(16) . . ?
N2 Si1 C16 112.93(16) . . ?
N2 Si1 C17 104.84(15) . . ?
C15 Si1 Li1 94.10(18) . . ?
C15 Si1 Li3 151.99(18) . . ?
C15 Si1 C17 108.21(18) . . ?
C16 Si1 Li1 151.15(18) . . ?
C16 Si1 Li3 94.00(18) . . ?
C16 Si1 C15 107.70(17) . . ?
C16 Si1 C17 110.16(17) . . ?
C17 Si1 Li1 79.31(17) . . ?
C17 Si1 Li3 79.38(17) . . ?
Li1 Si2 Li2 59.08(17) . . ?
N4 Si2 C32 107.27(16) . . ?
N4 Si2 C33 114.12(16) . . ?
N4 Si2 C34 112.80(17) . . ?
C32 Si2 Li1 83.16(17) . . ?
C32 Si2 Li2 87.54(17) . . ?
C33 Si2 Li1 150.83(18) . . ?
C33 Si2 Li2 93.98(18) . . ?
C33 Si2 C32 108.48(18) . . ?
C33 Si2 C34 106.51(19) . . ?
C34 Si2 Li1 94.62(18) . . ?
C34 Si2 Li2 148.60(18) . . ?
C34 Si2 C32 107.41(17) . . ?
N6 Si3 C49 110.94(16) . . ?
N6 Si3 C50 110.99(15) . . ?
N6 Si3 C51 115.45(16) . . ?
C49 Si3 Li2 76.33(17) . . ?
C50 Si3 Li2 111.72(16) . . ?
C50 Si3 C49 102.23(17) . . ?
C51 Si3 Li2 138.62(17) . . ?
C51 Si3 C49 109.34(18) . . ?
C51 Si3 C50 107.01(17) . . ?
Si1 Li1 Si2 165.2(2) . . ?
Si1 Li1 Li2 103.9(2) . . ?
Si1 Li1 Li3 60.44(17) . . ?
Li2 Li1 Si2 61.85(17) . . ?
Li3 Li1 Si2 106.1(2) . . ?
Li3 Li1 Li2 58.9(2) . . ?
N2 Li1 Si1 34.50(14) . . ?
N2 Li1 Si2 138.8(3) . . ?
N2 Li1 Li2 100.1(3) . . ?
N2 Li1 Li3 41.72(19) . . ?
N2 Li1 N4 139.8(4) . . ?
N2 Li1 C2 74.4(2) . . ?
N4 Li1 Si1 137.6(3) . . ?
N4 Li1 Si2 32.52(14) . . ?
N4 Li1 Li2 40.17(19) . . ?
N4 Li1 Li3 98.0(3) . . ?
N4 Li1 C2 128.5(3) . . ?
C2 Li1 Si1 93.2(2) . . ?
C2 Li1 Si2 96.1(2) . . ?
C2 Li1 Li2 140.3(3) . . ?
C2 Li1 Li3 102.5(2) . . ?
Si3 Li2 Si2 108.60(19) . . ?
Li1 Li2 Si2 59.08(17) . . ?
Li1 Li2 Si3 114.6(2) . . ?
Li3 Li2 Si2 104.3(2) . . ?
Li3 Li2 Si3 64.98(18) . . ?
Li3 Li2 Li1 59.3(2) . . ?
N4 Li2 Si2 30.76(13) . . ?
N4 Li2 Si3 133.6(3) . . ?
N4 Li2 Li1 39.42(18) . . ?
N4 Li2 Li3 97.8(3) . . ?
N4 Li2 C19 82.5(2) . . ?
N6 Li2 Si2 128.4(3) . . ?
N6 Li2 Si3 30.95(13) . . ?
N6 Li2 Li1 102.1(3) . . ?
N6 Li2 Li3 43.11(19) . . ?
N6 Li2 N4 138.1(3) . . ?
N6 Li2 C19 130.1(3) . . ?
C19 Li2 Si2 101.3(2) . . ?
C19 Li2 Si3 142.7(3) . . ?
C19 Li2 Li1 99.6(3) . . ?
C19 Li2 Li3 128.2(3) . . ?
Li1 Li3 Si1 59.45(17) . . ?
Li2 Li3 Si1 105.3(2) . . ?
Li2 Li3 Li1 61.7(2) . . ?
N2 Li3 Si1 34.28(13) . . ?
N2 Li3 Li1 40.29(19) . . ?
N2 Li3 Li2 101.5(3) . . ?
N2 Li3 N5 141.5(3) . . ?
N2 Li3 N6 143.3(4) . . ?
N2 Li3 C13 74.6(2) . . ?
N2 Li3 C35 138.4(3) . . ?
N2 Li3 C36 141.4(3) . . ?
N5 Li3 Si1 113.1(2) . . ?
N5 Li3 Li1 115.6(3) . . ?
N5 Li3 Li2 60.57(19) . . ?
N5 Li3 C13 141.4(3) . . ?
N5 Li3 C35 31.86(12) . . ?
N5 Li3 C36 56.51(17) . . ?
N6 Li3 Si1 137.1(3) . . ?
N6 Li3 Li1 103.2(3) . . ?
N6 Li3 Li2 41.81(19) . . ?
N6 Li3 N5 34.68(14) . . ?
N6 Li3 C13 130.3(3) . . ?
N6 Li3 C35 61.8(2) . . ?
N6 Li3 C36 73.6(2) . . ?
C13 Li3 Si1 92.56(19) . . ?
C13 Li3 Li1 102.0(2) . . ?
C13 Li3 Li2 141.5(3) . . ?
C35 Li3 Si1 104.3(2) . . ?
C35 Li3 Li1 139.5(3) . . ?
C35 Li3 Li2 92.3(2) . . ?
C35 Li3 C13 116.4(3) . . ?
C36 Li3 Si1 116.4(2) . . ?
C36 Li3 Li1 170.2(3) . . ?
C36 Li3 Li2 113.6(3) . . ?
C36 Li3 C13 86.8(2) . . ?
C36 Li3 C35 30.81(13) . . ?
C1 N1 N2 117.2(3) . . ?
C1 N1 C14 114.8(3) . . ?
C14 N1 N2 116.1(3) . . ?
Si1 N2 Li1 106.4(2) . . ?
Si1 N2 Li3 105.5(2) . . ?
Li1 N2 Li3 98.0(3) . . ?
N1 N2 Si1 99.90(19) . . ?
N1 N2 Li1 123.5(3) . . ?
N1 N2 Li3 121.8(3) . . ?
C18 N3 N4 115.8(3) . . ?
C18 N3 C31 113.9(3) . . ?
C31 N3 N4 118.7(3) . . ?
Si2 N4 Li1 110.2(2) . . ?
Si2 N4 Li2 113.4(2) . . ?
Li1 N4 Li2 100.4(3) . . ?
N3 N4 Si2 99.32(19) . . ?
N3 N4 Li1 124.1(3) . . ?
N3 N4 Li2 110.0(3) . . ?
N6 N5 Li3 51.5(2) . . ?
C35 N5 Li3 76.4(2) . . ?
C35 N5 N6 115.2(3) . . ?
C35 N5 C48 120.7(3) . . ?
C48 N5 Li3 161.7(3) . . ?
C48 N5 N6 118.0(3) . . ?
Si3 N6 Li2 113.4(2) . . ?
Si3 N6 Li3 119.5(2) . . ?
Li2 N6 Li3 95.1(3) . . ?
N5 N6 Si3 122.3(2) . . ?
N5 N6 Li2 108.2(3) . . ?
N5 N6 Li3 93.8(3) . . ?
C2 C1 N1 122.7(3) . . ?
C2 C1 C6 118.6(3) . . ?
C6 C1 N1 118.6(3) . . ?
C1 C2 Li1 95.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 Li1 132.4(3) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(4) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 122.6(3) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C7 118.8(3) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 C6 127.0(3) . . ?
C8 C7 H7 116.5 . . ?
C7 C8 H8 116.1 . . ?
C7 C8 C9 127.9(4) . . ?
C9 C8 H8 116.1 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C14 118.7(3) . . ?
C14 C9 C8 121.9(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 Li3 127.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 Li3 97.0(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 N1 118.7(3) . . ?
C13 C14 N1 122.5(3) . . ?
C13 C14 C9 118.8(3) . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 123.0(3) . . ?
C19 C18 C23 119.1(3) . . ?
C23 C18 N3 117.8(3) . . ?
Li2 C19 H19 53.7 . . ?
C18 C19 Li2 92.2(3) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(3) . . ?
C20 C19 Li2 122.7(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 122.1(3) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C24 119.5(3) . . ?
C23 C24 H24 116.6 . . ?
C25 C24 C23 126.8(3) . . ?
C25 C24 H24 116.6 . . ?
C24 C25 H25 116.2 . . ?
C24 C25 C26 127.6(3) . . ?
C26 C25 H25 116.2 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 C31 118.7(3) . . ?
C31 C26 C25 122.4(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 N3 117.4(3) . . ?
C30 C31 N3 123.3(3) . . ?
C30 C31 C26 119.2(3) . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 Li3 71.7(2) . . ?
C36 C35 Li3 72.9(2) . . ?
C36 C35 N5 120.3(3) . . ?
C36 C35 C40 118.0(3) . . ?
C40 C35 Li3 121.4(3) . . ?
C40 C35 N5 121.4(3) . . ?
Li3 C36 H36 71.7 . . ?
C35 C36 Li3 76.3(2) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 Li3 122.6(3) . . ?
C37 C36 C35 122.3(4) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(4) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.2(4) . . ?
C40 C39 H39 118.4 . . ?
C35 C40 C41 124.4(3) . . ?
C39 C40 C35 118.2(4) . . ?
C39 C40 C41 117.4(3) . . ?
C40 C41 H41 116.2 . . ?
C42 C41 C40 127.6(4) . . ?
C42 C41 H41 116.2 . . ?
C41 C42 H42 116.2 . . ?
C41 C42 C43 127.5(4) . . ?
C43 C42 H42 116.2 . . ?
C44 C43 C42 116.4(3) . . ?
C44 C43 C48 118.6(3) . . ?
C48 C43 C42 124.9(3) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 C43 123.0(4) . . ?
C45 C44 H44 118.5 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.2(4) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.4(3) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 N5 121.4(3) . . ?
C47 C48 N5 121.1(3) . . ?
C47 C48 C43 117.3(3) . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Li4 Si4 Li6 56.90(16) . . ?
N8 Si4 C66 106.09(14) . . ?
N8 Si4 C67 113.44(15) . . ?
N8 Si4 C68 113.14(15) . . ?
C66 Si4 Li4 82.24(16) . . ?
C66 Si4 Li6 82.36(16) . . ?
C66 Si4 C67 107.57(16) . . ?
C66 Si4 C68 107.91(17) . . ?
C67 Si4 Li4 151.87(17) . . ?
C67 Si4 Li6 97.47(17) . . ?
C67 Si4 C68 108.39(16) . . ?
C68 Si4 Li4 92.68(17) . . ?
C68 Si4 Li6 147.02(17) . . ?
N10 Si5 C83 114.88(15) . . ?
N10 Si5 C84 104.86(15) . . ?
N10 Si5 C85 114.42(15) . . ?
C83 Si5 Li5 149.90(16) . . ?
C83 Si5 C85 104.96(17) . . ?
C84 Si5 Li5 84.37(16) . . ?
C84 Si5 C83 108.30(16) . . ?
C84 Si5 C85 109.28(16) . . ?
C85 Si5 Li5 95.79(16) . . ?
N12 Si6 C100 110.17(15) . . ?
N12 Si6 C101 115.08(15) . . ?
N12 Si6 C102 113.76(15) . . ?
C100 Si6 C101 102.82(17) . . ?
C102 Si6 C100 108.55(16) . . ?
C102 Si6 C101 105.72(17) . . ?
Li5 Li4 Si4 108.5(2) . . ?
Li6 Li4 Si4 63.04(16) . . ?
Li6 Li4 Li5 59.4(2) . . ?
N8 Li4 Si4 33.42(13) . . ?
N8 Li4 Li5 100.7(3) . . ?
N8 Li4 Li6 41.92(18) . . ?
N8 Li4 N11 135.1(3) . . ?
N8 Li4 N12 143.8(3) . . ?
N8 Li4 C64 75.9(2) . . ?
N8 Li4 C86 133.0(3) . . ?
N8 Li4 C87 139.8(3) . . ?
N11 Li4 Si4 110.1(2) . . ?
N11 Li4 Li5 59.55(18) . . ?
N11 Li4 Li6 110.0(2) . . ?
N11 Li4 C64 147.4(3) . . ?
N11 Li4 C86 31.10(11) . . ?
N11 Li4 C87 55.84(16) . . ?
N12 Li4 Si4 138.6(3) . . ?
N12 Li4 Li5 43.26(18) . . ?
N12 Li4 Li6 102.5(3) . . ?
N12 Li4 N11 34.82(13) . . ?
N12 Li4 C64 128.8(3) . . ?
N12 Li4 C86 60.12(18) . . ?
N12 Li4 C87 71.3(2) . . ?
C64 Li4 Si4 92.61(18) . . ?
C64 Li4 Li5 135.7(3) . . ?
C64 Li4 Li6 101.0(2) . . ?
C64 Li4 C86 124.5(2) . . ?
C86 Li4 Si4 99.8(2) . . ?
C86 Li4 Li5 90.6(2) . . ?
C86 Li4 Li6 132.8(3) . . ?
C87 Li4 Si4 110.7(2) . . ?
C87 Li4 Li5 112.1(2) . . ?
C87 Li4 Li6 163.0(3) . . ?
C87 Li4 C64 94.9(2) . . ?
C87 Li4 C86 30.41(12) . . ?
Li4 Li5 Si5 93.88(19) . . ?
Li6 Li5 Si5 64.15(16) . . ?
Li6 Li5 Li4 59.4(2) . . ?
N10 Li5 Si5 30.02(12) . . ?
N10 Li5 Li4 94.2(2) . . ?
N10 Li5 Li6 43.09(18) . . ?
N10 Li5 N12 129.5(3) . . ?
N10 Li5 C75 89.3(2) . . ?
N12 Li5 Si5 112.3(2) . . ?
N12 Li5 Li4 42.84(17) . . ?
N12 Li5 Li6 102.2(3) . . ?
N12 Li5 C75 135.1(3) . . ?
C75 Li5 Si5 112.2(2) . . ?
C75 Li5 Li4 128.3(3) . . ?
C75 Li5 Li6 92.1(2) . . ?
Li4 Li6 Si4 60.06(17) . . ?
Li5 Li6 Si4 107.6(2) . . ?
Li5 Li6 Li4 61.2(2) . . ?
N8 Li6 Si4 30.89(12) . . ?
N8 Li6 Li4 42.87(19) . . ?
N8 Li6 Li5 103.4(3) . . ?
N8 Li6 N10 136.4(4) . . ?
N8 Li6 C53 74.7(2) . . ?
N8 Li6 C82 159.0(3) . . ?
N10 Li6 Si4 150.5(3) . . ?
N10 Li6 Li4 95.6(3) . . ?
N10 Li6 Li5 42.95(18) . . ?
N10 Li6 C53 114.5(3) . . ?
N10 Li6 C82 61.37(19) . . ?
C53 Li6 Si4 89.28(18) . . ?
C53 Li6 Li4 104.5(2) . . ?
C53 Li6 Li5 143.6(3) . . ?
C82 Li6 Si4 128.2(2) . . ?
C82 Li6 Li4 143.5(3) . . ?
C82 Li6 Li5 84.3(2) . . ?
C82 Li6 C53 110.7(2) . . ?
C52 N7 N8 117.9(2) . . ?
C52 N7 C65 115.0(3) . . ?
C65 N7 N8 117.0(2) . . ?
Si4 N8 Li4 107.6(2) . . ?
Si4 N8 Li6 113.9(2) . . ?
Li6 N8 Li4 95.2(3) . . ?
N7 N8 Si4 98.22(17) . . ?
N7 N8 Li4 119.9(3) . . ?
N7 N8 Li6 122.2(3) . . ?
C69 N9 N10 113.9(2) . . ?
C82 N9 N10 109.2(2) . . ?
C82 N9 C69 114.2(3) . . ?
Si5 N10 Li5 114.8(2) . . ?
Si5 N10 Li6 119.4(2) . . ?
Li5 N10 Li6 94.0(3) . . ?
N9 N10 Si5 105.08(19) . . ?
N9 N10 Li5 118.5(3) . . ?
N9 N10 Li6 105.3(3) . . ?
N12 N11 Li4 51.95(19) . . ?
C86 N11 Li4 80.3(2) . . ?
C86 N11 N12 115.8(2) . . ?
C86 N11 C99 126.7(3) . . ?
C99 N11 Li4 146.4(2) . . ?
C99 N11 N12 115.6(2) . . ?
Si6 N12 Li4 125.8(2) . . ?
Si6 N12 Li5 118.4(2) . . ?
Li4 N12 Li5 93.9(3) . . ?
N11 N12 Si6 117.1(2) . . ?
N11 N12 Li4 93.2(2) . . ?
N11 N12 Li5 103.2(2) . . ?
C53 C52 N7 122.4(3) . . ?
C53 C52 C57 119.1(3) . . ?
C57 C52 N7 118.5(3) . . ?
C52 C53 Li6 96.6(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 Li6 134.0(3) . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.0(3) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 118.9 . . ?
C55 C56 C57 122.3(3) . . ?
C57 C56 H56 118.9 . . ?
C52 C57 C58 122.0(3) . . ?
C56 C57 C52 118.6(3) . . ?
C56 C57 C58 119.5(3) . . ?
C57 C58 H58 116.3 . . ?
C59 C58 C57 127.3(3) . . ?
C59 C58 H58 116.3 . . ?
C58 C59 H59 116.5 . . ?
C58 C59 C60 127.1(3) . . ?
C60 C59 H59 116.5 . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 C65 118.4(3) . . ?
C65 C60 C59 121.8(3) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 C60 122.5(3) . . ?
C62 C61 H61 118.8 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 118.9(3) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 Li4 127.5(3) . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.0(3) . . ?
C65 C64 Li4 96.1(2) . . ?
C65 C64 H64 119.5 . . ?
C60 C65 N7 119.0(3) . . ?
C60 C65 C64 119.1(3) . . ?
C64 C65 N7 121.8(3) . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si4 C68 H68A 109.5 . . ?
Si4 C68 H68B 109.5 . . ?
Si4 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N9 116.5(3) . . ?
C70 C69 C74 120.0(3) . . ?
C74 C69 N9 123.5(3) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.8(4) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.5(3) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.0(4) . . ?
C74 C73 H73 119.5 . . ?
C69 C74 C73 117.7(3) . . ?
C69 C74 C75 123.3(3) . . ?
C73 C74 C75 118.7(3) . . ?
Li5 C75 H75 90.5 . . ?
C74 C75 Li5 86.1(2) . . ?
C74 C75 H75 116.6 . . ?
C76 C75 Li5 93.4(3) . . ?
C76 C75 C74 126.9(3) . . ?
C76 C75 H75 116.6 . . ?
C75 C76 H76 115.4 . . ?
C75 C76 C77 129.1(3) . . ?
C77 C76 H76 115.4 . . ?
C78 C77 C76 118.7(3) . . ?
C78 C77 C82 117.6(3) . . ?
C82 C77 C76 123.7(3) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.0(3) . . ?
C79 C78 H78 119.0 . . ?
C78 C79 H79 120.2 . . ?
C78 C79 C80 119.6(3) . . ?
C80 C79 H79 120.2 . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.4(3) . . ?
C81 C80 H80 120.3 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.7(3) . . ?
C82 C81 H81 119.2 . . ?
N9 C82 Li6 83.2(2) . . ?
C77 C82 Li6 83.8(2) . . ?
C77 C82 N9 123.3(3) . . ?
C81 C82 Li6 100.6(3) . . ?
C81 C82 N9 116.9(3) . . ?
C81 C82 C77 119.7(3) . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si5 C84 H84A 109.5 . . ?
Si5 C84 H84B 109.5 . . ?
Si5 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si5 C85 H85A 109.5 . . ?
Si5 C85 H85B 109.5 . . ?
Si5 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N11 C86 Li4 68.6(2) . . ?
N11 C86 C91 125.1(3) . . ?
C87 C86 Li4 71.0(2) . . ?
C87 C86 N11 118.5(3) . . ?
C87 C86 C91 116.2(3) . . ?
C91 C86 Li4 128.1(2) . . ?
Li4 C87 H87 64.4 . . ?
C86 C87 Li4 78.6(2) . . ?
C86 C87 H87 118.5 . . ?
C88 C87 Li4 127.6(3) . . ?
C88 C87 C86 123.1(3) . . ?
C88 C87 H87 118.5 . . ?
C87 C88 H88 119.8 . . ?
C89 C88 C87 120.3(4) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 H89 121.1 . . ?
C88 C89 C90 117.8(3) . . ?
C90 C89 H89 121.1 . . ?
C89 C90 H90 118.1 . . ?
C89 C90 C91 123.9(3) . . ?
C91 C90 H90 118.1 . . ?
C86 C91 C92 125.7(3) . . ?
C90 C91 C86 118.5(3) . . ?
C90 C91 C92 115.7(3) . . ?
C91 C92 H92 115.3 . . ?
C93 C92 C91 129.4(3) . . ?
C93 C92 H92 115.3 . . ?
C92 C93 H93 115.4 . . ?
C92 C93 C94 129.2(3) . . ?
C94 C93 H93 115.4 . . ?
C95 C94 C93 115.4(3) . . ?
C95 C94 C99 118.5(3) . . ?
C99 C94 C93 126.1(3) . . ?
C94 C95 H95 118.0 . . ?
C96 C95 C94 123.9(3) . . ?
C96 C95 H95 118.0 . . ?
C95 C96 H96 121.3 . . ?
C97 C96 C95 117.5(3) . . ?
C97 C96 H96 121.3 . . ?
C96 C97 H97 119.7 . . ?
C96 C97 C98 120.6(3) . . ?
C98 C97 H97 119.7 . . ?
C97 C98 H98 118.8 . . ?
C97 C98 C99 122.3(3) . . ?
C99 C98 H98 118.8 . . ?
C94 C99 N11 124.4(3) . . ?
C98 C99 N11 118.3(3) . . ?
C98 C99 C94 117.2(3) . . ?
Si6 C100 H10A 109.5 . . ?
Si6 C100 H10B 109.5 . . ?
Si6 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si6 C101 H10D 109.5 . . ?
Si6 C101 H10E 109.5 . . ?
Si6 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Si6 C102 H10G 109.5 . . ?
Si6 C102 H10H 109.5 . . ?
Si6 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Li1 Si1 N2 Li3 -103.4(3) . . . . ?
Li1 Si1 N2 N1 129.4(3) . . . . ?
Li1 Si2 N4 Li2 -111.6(4) . . . . ?
Li1 Si2 N4 N3 131.7(3) . . . . ?
Li1 C2 C3 C4 134.1(4) . . . . ?
Li2 Si2 N4 Li1 111.6(4) . . . . ?
Li2 Si2 N4 N3 -116.7(3) . . . . ?
Li2 Si3 N6 Li3 -110.9(4) . . . . ?
Li2 Si3 N6 N5 132.6(4) . . . . ?
Li2 C19 C20 C21 -117.2(4) . . . . ?
Li3 Si1 N2 Li1 103.4(3) . . . . ?
Li3 Si1 N2 N1 -127.2(3) . . . . ?
Li3 N5 N6 Si3 128.8(3) . . . . ?
Li3 N5 N6 Li2 -96.6(3) . . . . ?
Li3 N5 C35 C36 -56.5(3) . . . . ?
Li3 N5 C35 C40 116.1(3) . . . . ?
Li3 N5 C48 C43 -103.9(8) . . . . ?
Li3 N5 C48 C47 71.3(9) . . . . ?
Li3 C13 C14 N1 -30.6(4) . . . . ?
Li3 C13 C14 C9 145.7(3) . . . . ?
Li3 C35 C36 C37 120.2(4) . . . . ?
Li3 C35 C40 C39 -89.8(4) . . . . ?
Li3 C35 C40 C41 89.2(4) . . . . ?
Li3 C36 C37 C38 93.7(4) . . . . ?
N1 C1 C2 Li1 28.2(4) . . . . ?
N1 C1 C2 C3 176.1(4) . . . . ?
N1 C1 C6 C5 -175.2(3) . . . . ?
N1 C1 C6 C7 5.3(5) . . . . ?
N2 N1 C1 C2 -29.3(5) . . . . ?
N2 N1 C1 C6 148.4(3) . . . . ?
N2 N1 C14 C9 -145.4(3) . . . . ?
N2 N1 C14 C13 30.9(5) . . . . ?
N3 C18 C19 Li2 -43.1(4) . . . . ?
N3 C18 C19 C20 -174.2(3) . . . . ?
N3 C18 C23 C22 173.1(3) . . . . ?
N3 C18 C23 C24 -8.8(5) . . . . ?
N4 N3 C18 C19 36.6(4) . . . . ?
N4 N3 C18 C23 -142.1(3) . . . . ?
N4 N3 C31 C26 144.3(3) . . . . ?
N4 N3 C31 C30 -32.7(5) . . . . ?
N5 C35 C36 Li3 55.9(3) . . . . ?
N5 C35 C36 C37 176.1(3) . . . . ?
N5 C35 C40 C39 -176.4(3) . . . . ?
N5 C35 C40 C41 2.6(5) . . . . ?
N6 N5 C35 Li3 34.8(3) . . . . ?
N6 N5 C35 C36 -21.7(4) . . . . ?
N6 N5 C35 C40 151.0(3) . . . . ?
N6 N5 C48 C43 -154.4(3) . . . . ?
N6 N5 C48 C47 20.9(5) . . . . ?
C1 N1 N2 Si1 -110.7(3) . . . . ?
C1 N1 N2 Li1 6.6(4) . . . . ?
C1 N1 N2 Li3 133.9(3) . . . . ?
C1 N1 C14 C9 72.7(4) . . . . ?
C1 N1 C14 C13 -111.0(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C6 C7 C8 31.1(6) . . . . ?
C2 C1 C6 C5 2.6(5) . . . . ?
C2 C1 C6 C7 -176.9(3) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C4 C5 C6 C7 177.5(4) . . . . ?
C5 C6 C7 C8 -148.4(4) . . . . ?
C6 C1 C2 Li1 -149.5(3) . . . . ?
C6 C1 C2 C3 -1.6(6) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 C10 149.4(4) . . . . ?
C7 C8 C9 C14 -29.9(6) . . . . ?
C8 C9 C10 C11 -176.2(4) . . . . ?
C8 C9 C14 N1 -9.2(5) . . . . ?
C8 C9 C14 C13 174.4(3) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C9 C14 N1 171.5(3) . . . . ?
C10 C9 C14 C13 -5.0(5) . . . . ?
C10 C11 C12 C13 -1.6(6) . . . . ?
C11 C12 C13 Li3 -130.3(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 N1 -172.7(3) . . . . ?
C12 C13 C14 C9 3.6(5) . . . . ?
C14 N1 N2 Si1 108.3(3) . . . . ?
C14 N1 N2 Li1 -134.3(3) . . . . ?
C14 N1 N2 Li3 -7.0(4) . . . . ?
C14 N1 C1 C2 112.1(4) . . . . ?
C14 N1 C1 C6 -70.2(4) . . . . ?
C14 C9 C10 C11 3.2(6) . . . . ?
C15 Si1 N2 Li1 -66.6(3) . . . . ?
C15 Si1 N2 Li3 -170.1(2) . . . . ?
C15 Si1 N2 N1 62.8(2) . . . . ?
C16 Si1 N2 Li1 170.9(3) . . . . ?
C16 Si1 N2 Li3 67.5(3) . . . . ?
C16 Si1 N2 N1 -59.7(2) . . . . ?
C17 Si1 N2 Li1 50.9(3) . . . . ?
C17 Si1 N2 Li3 -52.5(3) . . . . ?
C17 Si1 N2 N1 -179.6(2) . . . . ?
C18 N3 N4 Si2 119.7(2) . . . . ?
C18 N3 N4 Li1 -118.1(4) . . . . ?
C18 N3 N4 Li2 0.5(4) . . . . ?
C18 N3 C31 C26 -73.8(4) . . . . ?
C18 N3 C31 C30 109.1(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C23 C24 C25 -30.4(6) . . . . ?
C19 C18 C23 C22 -5.7(5) . . . . ?
C19 C18 C23 C24 172.4(3) . . . . ?
C19 C20 C21 C22 -2.0(6) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C18 3.2(5) . . . . ?
C21 C22 C23 C24 -174.9(3) . . . . ?
C22 C23 C24 C25 147.6(4) . . . . ?
C23 C18 C19 Li2 135.6(3) . . . . ?
C23 C18 C19 C20 4.5(5) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C27 -149.2(4) . . . . ?
C24 C25 C26 C31 30.5(6) . . . . ?
C25 C26 C27 C28 176.0(4) . . . . ?
C25 C26 C31 N3 7.7(5) . . . . ?
C25 C26 C31 C30 -175.2(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C26 C31 N3 -172.7(3) . . . . ?
C27 C26 C31 C30 4.5(5) . . . . ?
C27 C28 C29 C30 2.2(7) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C29 C30 C31 N3 174.9(4) . . . . ?
C29 C30 C31 C26 -2.0(6) . . . . ?
C31 N3 N4 Si2 -99.2(3) . . . . ?
C31 N3 N4 Li1 23.0(4) . . . . ?
C31 N3 N4 Li2 141.6(3) . . . . ?
C31 N3 C18 C19 -106.4(4) . . . . ?
C31 N3 C18 C23 74.9(4) . . . . ?
C31 C26 C27 C28 -3.7(6) . . . . ?
C32 Si2 N4 Li1 52.1(3) . . . . ?
C32 Si2 N4 Li2 -59.5(3) . . . . ?
C32 Si2 N4 N3 -176.2(2) . . . . ?
C33 Si2 N4 Li1 172.3(3) . . . . ?
C33 Si2 N4 Li2 60.7(3) . . . . ?
C33 Si2 N4 N3 -56.0(2) . . . . ?
C34 Si2 N4 Li1 -66.0(3) . . . . ?
C34 Si2 N4 Li2 -177.6(3) . . . . ?
C34 Si2 N4 N3 65.7(2) . . . . ?
C35 N5 N6 Si3 83.6(3) . . . . ?
C35 N5 N6 Li2 -141.8(3) . . . . ?
C35 N5 N6 Li3 -45.2(3) . . . . ?
C35 N5 C48 C43 54.3(5) . . . . ?
C35 N5 C48 C47 -130.4(4) . . . . ?
C35 C36 C37 C38 -0.4(6) . . . . ?
C35 C40 C41 C42 29.9(6) . . . . ?
C36 C35 C40 C39 -3.6(5) . . . . ?
C36 C35 C40 C41 175.4(3) . . . . ?
C36 C37 C38 C39 -2.1(6) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C38 C39 C40 C35 1.2(6) . . . . ?
C38 C39 C40 C41 -177.8(4) . . . . ?
C39 C40 C41 C42 -151.2(4) . . . . ?
C40 C35 C36 Li3 -117.0(3) . . . . ?
C40 C35 C36 C37 3.2(5) . . . . ?
C40 C41 C42 C43 -0.7(7) . . . . ?
C41 C42 C43 C44 152.6(4) . . . . ?
C41 C42 C43 C48 -31.3(6) . . . . ?
C42 C43 C44 C45 176.9(4) . . . . ?
C42 C43 C48 N5 1.9(5) . . . . ?
C42 C43 C48 C47 -173.5(4) . . . . ?
C43 C44 C45 C46 -3.3(6) . . . . ?
C44 C43 C48 N5 178.0(3) . . . . ?
C44 C43 C48 C47 2.6(5) . . . . ?
C44 C45 C46 C47 2.9(6) . . . . ?
C45 C46 C47 C48 0.2(6) . . . . ?
C46 C47 C48 N5 -178.4(3) . . . . ?
C46 C47 C48 C43 -3.0(6) . . . . ?
C48 N5 N6 Si3 -69.3(3) . . . . ?
C48 N5 N6 Li2 65.4(4) . . . . ?
C48 N5 N6 Li3 162.0(3) . . . . ?
C48 N5 C35 Li3 -173.1(3) . . . . ?
C48 N5 C35 C36 130.4(3) . . . . ?
C48 N5 C35 C40 -57.0(4) . . . . ?
C48 C43 C44 C45 0.5(6) . . . . ?
C49 Si3 N6 Li2 -14.6(3) . . . . ?
C49 Si3 N6 Li3 -125.5(3) . . . . ?
C49 Si3 N6 N5 118.0(3) . . . . ?
C50 Si3 N6 Li2 98.3(3) . . . . ?
C50 Si3 N6 Li3 -12.5(3) . . . . ?
C50 Si3 N6 N5 -129.1(2) . . . . ?
C51 Si3 N6 Li2 -139.7(3) . . . . ?
C51 Si3 N6 Li3 109.5(3) . . . . ?
C51 Si3 N6 N5 -7.1(3) . . . . ?
Li4 Si4 N8 Li6 104.2(3) . . . . ?
Li4 Si4 N8 N7 -125.0(3) . . . . ?
Li4 N11 N12 Si6 133.3(3) . . . . ?
Li4 N11 N12 Li5 -94.8(3) . . . . ?
Li4 N11 C86 C87 -52.4(3) . . . . ?
Li4 N11 C86 C91 122.3(3) . . . . ?
Li4 N11 C99 C94 -96.4(5) . . . . ?
Li4 N11 C99 C98 78.2(5) . . . . ?
Li4 C64 C65 N7 -32.4(4) . . . . ?
Li4 C64 C65 C60 143.9(3) . . . . ?
Li4 C86 C87 C88 127.7(4) . . . . ?
Li4 C86 C91 C90 -90.3(4) . . . . ?
Li4 C86 C91 C92 86.3(4) . . . . ?
Li4 C87 C88 C89 101.6(4) . . . . ?
Li5 Si5 N10 Li6 110.3(3) . . . . ?
Li5 Si5 N10 N9 -131.9(3) . . . . ?
Li5 C75 C76 C77 85.3(4) . . . . ?
Li6 Si4 N8 Li4 -104.2(3) . . . . ?
Li6 Si4 N8 N7 130.8(3) . . . . ?
Li6 C53 C54 C55 140.4(3) . . . . ?
N7 C52 C53 Li6 24.5(3) . . . . ?
N7 C52 C53 C54 176.8(3) . . . . ?
N7 C52 C57 C56 -176.4(3) . . . . ?
N7 C52 C57 C58 3.4(5) . . . . ?
N8 N7 C52 C53 -31.3(4) . . . . ?
N8 N7 C52 C57 146.4(3) . . . . ?
N8 N7 C65 C60 -143.2(3) . . . . ?
N8 N7 C65 C64 33.2(4) . . . . ?
N9 C69 C70 C71 171.8(3) . . . . ?
N9 C69 C74 C73 -168.9(3) . . . . ?
N9 C69 C74 C75 17.7(5) . . . . ?
N10 N9 C69 C70 -119.0(3) . . . . ?
N10 N9 C69 C74 58.4(4) . . . . ?
N10 N9 C82 Li6 7.8(2) . . . . ?
N10 N9 C82 C77 -70.1(4) . . . . ?
N10 N9 C82 C81 106.2(3) . . . . ?
N11 C86 C87 Li4 51.3(3) . . . . ?
N11 C86 C87 C88 179.0(3) . . . . ?
N11 C86 C91 C90 -179.4(3) . . . . ?
N11 C86 C91 C92 -2.8(5) . . . . ?
N12 N11 C86 Li4 39.0(2) . . . . ?
N12 N11 C86 C87 -13.4(4) . . . . ?
N12 N11 C86 C91 161.3(3) . . . . ?
N12 N11 C99 C94 -155.5(3) . . . . ?
N12 N11 C99 C98 19.1(4) . . . . ?
C52 N7 N8 Si4 -108.5(2) . . . . ?
C52 N7 N8 Li4 135.8(3) . . . . ?
C52 N7 N8 Li6 16.6(4) . . . . ?
C52 N7 C65 C60 72.1(4) . . . . ?
C52 N7 C65 C64 -111.5(3) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C52 C57 C58 C59 33.2(5) . . . . ?
C53 C52 C57 C56 1.4(5) . . . . ?
C53 C52 C57 C58 -178.8(3) . . . . ?
C53 C54 C55 C56 -0.4(5) . . . . ?
C54 C55 C56 C57 0.9(6) . . . . ?
C55 C56 C57 C52 -1.4(5) . . . . ?
C55 C56 C57 C58 178.8(3) . . . . ?
C56 C57 C58 C59 -147.1(4) . . . . ?
C57 C52 C53 Li6 -153.2(3) . . . . ?
C57 C52 C53 C54 -0.9(5) . . . . ?
C57 C58 C59 C60 0.8(6) . . . . ?
C58 C59 C60 C61 147.2(4) . . . . ?
C58 C59 C60 C65 -32.3(5) . . . . ?
C59 C60 C61 C62 -178.2(3) . . . . ?
C59 C60 C65 N7 -7.0(5) . . . . ?
C59 C60 C65 C64 176.5(3) . . . . ?
C60 C61 C62 C63 0.7(6) . . . . ?
C61 C60 C65 N7 173.4(3) . . . . ?
C61 C60 C65 C64 -3.0(5) . . . . ?
C61 C62 C63 C64 -1.0(5) . . . . ?
C62 C63 C64 Li4 -128.9(4) . . . . ?
C62 C63 C64 C65 -0.8(5) . . . . ?
C63 C64 C65 N7 -173.5(3) . . . . ?
C63 C64 C65 C60 2.8(5) . . . . ?
C65 N7 N8 Si4 107.8(2) . . . . ?
C65 N7 N8 Li4 -7.9(4) . . . . ?
C65 N7 N8 Li6 -127.1(3) . . . . ?
C65 N7 C52 C53 113.1(3) . . . . ?
C65 N7 C52 C57 -69.2(4) . . . . ?
C65 C60 C61 C62 1.3(5) . . . . ?
C66 Si4 N8 Li4 -54.6(2) . . . . ?
C66 Si4 N8 Li6 49.5(3) . . . . ?
C66 Si4 N8 N7 -179.65(18) . . . . ?
C67 Si4 N8 Li4 -172.5(2) . . . . ?
C67 Si4 N8 Li6 -68.3(3) . . . . ?
C67 Si4 N8 N7 62.5(2) . . . . ?
C68 Si4 N8 Li4 63.5(3) . . . . ?
C68 Si4 N8 Li6 167.7(3) . . . . ?
C68 Si4 N8 N7 -61.5(2) . . . . ?
C69 N9 N10 Si5 93.7(3) . . . . ?
C69 N9 N10 Li5 -36.0(4) . . . . ?
C69 N9 N10 Li6 -139.3(3) . . . . ?
C69 N9 C82 Li6 136.5(3) . . . . ?
C69 N9 C82 C77 58.6(4) . . . . ?
C69 N9 C82 C81 -125.0(3) . . . . ?
C69 C70 C71 C72 -0.4(5) . . . . ?
C69 C74 C75 Li5 -69.4(3) . . . . ?
C69 C74 C75 C76 22.0(5) . . . . ?
C70 C69 C74 C73 8.4(5) . . . . ?
C70 C69 C74 C75 -165.0(3) . . . . ?
C70 C71 C72 C73 3.5(6) . . . . ?
C71 C72 C73 C74 -0.6(6) . . . . ?
C72 C73 C74 C69 -5.4(5) . . . . ?
C72 C73 C74 C75 168.4(3) . . . . ?
C73 C74 C75 Li5 117.3(3) . . . . ?
C73 C74 C75 C76 -151.4(3) . . . . ?
C74 C69 C70 C71 -5.6(5) . . . . ?
C74 C75 C76 C77 -2.4(6) . . . . ?
C75 C76 C77 C78 153.8(4) . . . . ?
C75 C76 C77 C82 -25.2(6) . . . . ?
C76 C77 C78 C79 -178.8(3) . . . . ?
C76 C77 C82 Li6 -82.1(3) . . . . ?
C76 C77 C82 N9 -4.5(5) . . . . ?
C76 C77 C82 C81 179.2(3) . . . . ?
C77 C78 C79 C80 -0.3(5) . . . . ?
C78 C77 C82 Li6 98.8(3) . . . . ?
C78 C77 C82 N9 176.4(3) . . . . ?
C78 C77 C82 C81 0.2(5) . . . . ?
C78 C79 C80 C81 -0.2(5) . . . . ?
C79 C80 C81 C82 0.7(5) . . . . ?
C80 C81 C82 Li6 -89.5(4) . . . . ?
C80 C81 C82 N9 -177.2(3) . . . . ?
C80 C81 C82 C77 -0.7(5) . . . . ?
C82 N9 N10 Si5 -137.4(2) . . . . ?
C82 N9 N10 Li5 92.9(3) . . . . ?
C82 N9 N10 Li6 -10.4(3) . . . . ?
C82 N9 C69 C70 114.7(3) . . . . ?
C82 N9 C69 C74 -67.9(4) . . . . ?
C82 C77 C78 C79 0.3(5) . . . . ?
C83 Si5 N10 Li5 -175.3(2) . . . . ?
C83 Si5 N10 Li6 -65.0(3) . . . . ?
C83 Si5 N10 N9 52.8(2) . . . . ?
C84 Si5 N10 Li5 -56.5(3) . . . . ?
C84 Si5 N10 Li6 53.8(3) . . . . ?
C84 Si5 N10 N9 171.58(19) . . . . ?
C85 Si5 N10 Li5 63.2(3) . . . . ?
C85 Si5 N10 Li6 173.5(3) . . . . ?
C85 Si5 N10 N9 -68.7(2) . . . . ?
C86 N11 N12 Si6 81.4(3) . . . . ?
C86 N11 N12 Li4 -52.0(3) . . . . ?
C86 N11 N12 Li5 -146.7(3) . . . . ?
C86 N11 C99 C94 41.3(5) . . . . ?
C86 N11 C99 C98 -144.2(3) . . . . ?
C86 C87 C88 C89 -0.1(5) . . . . ?
C86 C91 C92 C93 18.8(6) . . . . ?
C87 C86 C91 C90 -4.5(5) . . . . ?
C87 C86 C91 C92 172.1(3) . . . . ?
C87 C88 C89 C90 -2.8(5) . . . . ?
C88 C89 C90 C91 1.8(5) . . . . ?
C89 C90 C91 C86 1.9(5) . . . . ?
C89 C90 C91 C92 -175.0(3) . . . . ?
C90 C91 C92 C93 -164.5(4) . . . . ?
C91 C86 C87 Li4 -123.9(3) . . . . ?
C91 C86 C87 C88 3.8(5) . . . . ?
C91 C92 C93 C94 3.5(7) . . . . ?
C92 C93 C94 C95 161.3(4) . . . . ?
C92 C93 C94 C99 -19.1(6) . . . . ?
C93 C94 C95 C96 -179.5(3) . . . . ?
C93 C94 C99 N11 -6.1(5) . . . . ?
C93 C94 C99 C98 179.3(3) . . . . ?
C94 C95 C96 C97 0.4(5) . . . . ?
C95 C94 C99 N11 173.5(3) . . . . ?
C95 C94 C99 C98 -1.1(5) . . . . ?
C95 C96 C97 C98 -1.3(5) . . . . ?
C96 C97 C98 C99 1.0(5) . . . . ?
C97 C98 C99 N11 -174.7(3) . . . . ?
C97 C98 C99 C94 0.3(5) . . . . ?
C99 N11 N12 Si6 -83.7(3) . . . . ?
C99 N11 N12 Li4 142.9(3) . . . . ?
C99 N11 N12 Li5 48.1(3) . . . . ?
C99 N11 C86 Li4 -157.8(3) . . . . ?
C99 N11 C86 C87 149.8(3) . . . . ?
C99 N11 C86 C91 -35.4(5) . . . . ?
C99 C94 C95 C96 0.8(5) . . . . ?
C100 Si6 N12 Li4 -117.2(3) . . . . ?
C100 Si6 N12 Li5 1.8(3) . . . . ?
C100 Si6 N12 N11 126.3(2) . . . . ?
C101 Si6 N12 Li4 -1.5(3) . . . . ?
C101 Si6 N12 Li5 117.4(3) . . . . ?
C101 Si6 N12 N11 -118.0(2) . . . . ?
C102 Si6 N12 Li4 120.7(3) . . . . ?
C102 Si6 N12 Li5 -120.4(2) . . . . ?
C102 Si6 N12 N11 4.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, n-pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_rodo180531b_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2338471'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 N2 O'
_chemical_formula_sum            'C26 H16 N2 O'
_chemical_formula_weight         372.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H16 N2 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                   10.4448(3)
_cell_length_b                   16.6554(5)
_cell_length_c                   21.5436(6)
_cell_angle_alpha                92.468(2)
_cell_angle_beta                 92.260(2)
_cell_angle_gamma                90.330(2)
_cell_volume                     3741.28(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20415
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      29.2340
_cell_measurement_theta_min      3.1170
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -22 -8 0.1411
-11 5 -17 0.1901
13 3 13 0.1770
7 -15 -19 0.2076
0 -3 -30 0.2594
-7 19 -12 0.1699
-14 2 8 0.1905
12 11 8 0.1908
-8 -15 -14 0.1878
11 11 -17 0.2001
-2 23 -4 0.1573
-10 -13 16 0.2118
9 -18 7 0.1903
-9 18 -5 0.1672
-8 -6 25 0.2062
-12 9 13 0.1870
7 8 -25 0.2546
3 -4 29 0.1944
11 -9 16 0.1698
13 -10 1 0.2097
11 -7 -19 0.2302
1 -17 21 0.2217
-10 9 -19 0.1973
1 1 -30 0.2689
-13 -4 16 0.1991
1 23 -7 0.1676
-13 10 -4 0.1680
12 -3 16 0.1656
-12 10 -13 0.1752
0 17 19 0.2667
15 -2 -4 0.2103
13 8 -10 0.1804
-14 -4 -6 0.1776
-14 0 -8 0.1793
5 22 2 0.2066
1 -18 -18 0.1619
-14 -6 11 0.1985
3 -20 -14 0.1563
-3 -21 -11 0.1456
-1 -21 -12 0.1416
-2 -23 -5 0.1522
-3 -19 -16 0.1607
8 18 9 0.2135
-15 2 1 0.1741
4 -10 26 0.1978
9 16 -13 0.1872

_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.356
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9983 -21.9822 -7.9887 -0.7224 0.3653 0.5721
-10.9899 4.9929 -16.9838 -0.5229 -0.6892 -0.4348
12.9877 3.0010 12.9867 0.7862 0.4131 0.4762
6.9932 -14.9872 -18.9784 -0.4802 -0.0285 0.8949
-0.0006 -2.9989 -29.9691 -0.5436 -0.6902 0.4819
-6.9939 18.9827 -11.9908 0.1375 -0.8607 -0.5088
-13.9864 1.9957 7.9912 -0.3545 -0.0138 -0.9139
11.9884 10.9941 7.9906 0.9195 0.0754 0.3678
-7.9923 -14.9903 -13.9839 -0.9798 -0.0812 0.0012
10.9888 10.9928 -16.9841 0.5053 -0.5737 0.6752
-1.9986 22.9809 -3.9993 0.5728 -0.6959 -0.4140
-9.9898 -12.9910 15.9854 -0.5437 0.6098 -0.5745
8.9919 -17.9833 6.9957 -0.1052 0.7325 0.6750
-8.9918 17.9834 -4.9978 0.1353 -0.6815 -0.7040
-7.9917 -5.9959 24.9753 -0.1158 0.6897 -0.7057
-11.9884 8.9907 12.9852 0.0133 -0.0358 -0.9872
6.9926 7.9940 -24.9756 0.1391 -0.7513 0.6194
2.9978 -3.9949 28.9712 0.4276 0.8742 -0.1929
10.9899 -8.9897 15.9854 0.3844 0.7629 0.5123
12.9877 -9.9891 1.0008 0.2047 0.4294 0.8549
10.9892 -6.9928 -18.9794 -0.0802 -0.1787 0.9878
0.9998 -16.9852 20.9812 -0.1704 0.9684 0.0184
-9.9910 8.9898 -18.9823 -0.3912 -0.8273 -0.4141
0.9984 0.9981 -29.9697 -0.3819 -0.7773 0.4736
-12.9871 -3.9989 15.9840 -0.3810 0.3508 -0.8805
0.9984 22.9814 -6.9962 0.6427 -0.7363 -0.2063
-12.9878 9.9890 -3.9977 -0.2498 -0.5058 -0.8114
11.9889 -2.9943 15.9845 0.6078 0.6262 0.4725
-11.9889 9.9888 -12.9886 -0.3468 -0.7232 -0.6263
0.0001 16.9871 18.9783 0.8102 0.0630 -0.5432
14.9855 -1.9953 -3.9952 0.4529 0.1277 0.9107
12.9871 7.9960 -9.9907 0.5946 -0.2970 0.7306
-13.9866 -4.0001 -5.9937 -0.7501 -0.2219 -0.6166
-13.9867 -0.0034 -7.9923 -0.6568 -0.3720 -0.6506
4.9948 21.9835 1.9949 0.9004 -0.4341 -0.1019
0.9990 -17.9861 -17.9791 -0.7877 -0.0007 0.5992
-13.9862 -5.9978 10.9893 -0.5562 0.2609 -0.8313
2.9972 -19.9839 -13.9828 -0.7126 0.1748 0.6822
-2.9969 -20.9843 -10.9859 -0.9283 0.2040 0.3260
-0.9989 -20.9838 -11.9848 -0.8667 0.2025 0.4500
-1.9977 -22.9822 -4.9917 -0.8614 0.4185 0.3254
-2.9971 -18.9861 -15.9811 -0.9417 0.0270 0.3669
7.9921 17.9876 8.9885 0.9972 -0.1206 0.0240
-14.9856 1.9952 0.9983 -0.4980 -0.2042 -0.8673
3.9969 -9.9900 25.9752 0.2357 0.9585 -0.0001
8.9907 15.9886 -12.9889 0.6430 -0.6197 0.4290

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21081
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.645
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    241.00 360.00   1.00   12.50  12.69  12.69  60.00    --   119
  2  φ    240.00 297.00   1.00   12.50  12.69  12.69  40.00    --    57
  3  φ    304.00 356.00   1.00   12.50  12.69  12.69  40.00    --    52
  4  φ    120.00 240.00   1.00   12.50  12.69  12.69  60.00    --   120
  5  φ      0.00 120.00   1.00   12.50  12.69  12.69  60.00    --   120
  6  φ      0.00 120.00   1.00   12.50  12.69  12.69 -20.00    --   120
  7  φ    240.00 283.00   1.00   12.50  12.69  12.69 -20.00    --    43
  8  φ    120.00 240.00   1.00   12.50  12.69  12.69 -20.00    --   120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0383485000
_diffrn_orient_matrix_UB_12      0.0308805000
_diffrn_orient_matrix_UB_13      0.0150494000
_diffrn_orient_matrix_UB_21      0.0120250000
_diffrn_orient_matrix_UB_22      -0.0247942000
_diffrn_orient_matrix_UB_23      0.0255126000
_diffrn_orient_matrix_UB_31      0.0548081000
_diffrn_orient_matrix_UB_32      -0.0157716000
_diffrn_orient_matrix_UB_33      -0.0145029000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15072
_reflns_number_total             21081
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         21081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.043
_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)+(0.0719P)²+2.0075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1520
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8795(8)
 0.1205(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C66(H66),
 C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
  C77(H77), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90),
 C92(H92), C93(H93), C94(H94), C95(H95), C97(H97), C98(H98), C100(H100),
 C101(H101), C102(H102), C103(H103), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51)
;
_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
O1 O 0.73941(15) 0.29227(10) 0.09840(8) 0.0241(4) Uani 1 1 d . . . . .
N1 N 0.50036(16) 0.25286(10) 0.13949(8) 0.0136(4) Uani 1 1 d . . . . .
N2 N 0.38808(16) 0.22611(10) 0.16057(8) 0.0135(4) Uani 1 1 d . . . . .
C1 C 0.51756(19) 0.32399(12) 0.11905(9) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.6518(2) 0.33978(13) 0.09776(10) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.6529(2) 0.42316(13) 0.07721(9) 0.0152(4) Uani 1 1 d . . . . .
C4 C 0.5320(2) 0.45545(12) 0.08832(9) 0.0141(4) Uani 1 1 d . . . . .
C5 C 0.4454(2) 0.39995(12) 0.11331(9) 0.0126(4) Uani 1 1 d . . . . .
C6 C 0.3281(2) 0.42823(12) 0.13054(10) 0.0161(4) Uani 1 1 d . . . . .
H6 H 0.268541 0.393628 0.148502 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2970(2) 0.50971(13) 0.12116(10) 0.0195(5) Uani 1 1 d . . . . .
H7 H 0.215360 0.528646 0.132837 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3799(2) 0.56236(13) 0.09588(10) 0.0201(5) Uani 1 1 d . . . . .
H8 H 0.355051 0.616397 0.090151 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5021(2) 0.53623(13) 0.07844(10) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.6004(2) 0.58342(14) 0.05391(10) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.584935 0.638279 0.046041 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7172(2) 0.55074(14) 0.04149(10) 0.0231(5) Uani 1 1 d . . . . .
H11 H 0.780384 0.583397 0.024244 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7467(2) 0.47007(14) 0.05348(10) 0.0214(5) Uani 1 1 d . . . . .
H12 H 0.828842 0.448786 0.045407 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3971(2) 0.14701(12) 0.18439(10) 0.0152(4) Uani 1 1 d . . . . .
C14 C 0.4788(2) 0.09036(13) 0.15882(11) 0.0194(5) Uani 1 1 d . . . . .
H14 H 0.527754 0.103041 0.124258 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4891(2) 0.01517(14) 0.18379(11) 0.0243(5) Uani 1 1 d . . . . .
H15 H 0.545334 -0.023603 0.166488 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4166(2) -0.00344(14) 0.23432(11) 0.0262(5) Uani 1 1 d . . . . .
H16 H 0.421938 -0.055252 0.251000 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3373(2) 0.05378(14) 0.25991(11) 0.0241(5) Uani 1 1 d . . . . .
H17 H 0.290178 0.041146 0.295073 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3242(2) 0.13014(13) 0.23553(10) 0.0172(4) Uani 1 1 d . . . . .
C19 C 0.2380(2) 0.18779(14) 0.26463(10) 0.0200(5) Uani 1 1 d . . . . .
H19 H 0.230705 0.185724 0.308347 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1680(2) 0.24335(13) 0.23590(10) 0.0195(5) Uani 1 1 d . . . . .
H20 H 0.117771 0.277696 0.261377 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1614(2) 0.25620(12) 0.16943(10) 0.0151(4) Uani 1 1 d . . . . .
C22 C 0.0451(2) 0.28017(13) 0.14071(10) 0.0181(5) Uani 1 1 d . . . . .
H22 H -0.027319 0.289461 0.165324 0.022 Uiso 1 1 calc R U . . .
C23 C 0.0343(2) 0.29045(13) 0.07732(10) 0.0181(4) Uani 1 1 d . . . . .
H23 H -0.044840 0.307020 0.058920 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1389(2) 0.27657(12) 0.04050(10) 0.0165(4) Uani 1 1 d . . . . .
H24 H 0.131097 0.282981 -0.003091 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2547(2) 0.25337(12) 0.06754(9) 0.0141(4) Uani 1 1 d . . . . .
H25 H 0.325906 0.242765 0.042420 0.017 Uiso 1 1 calc R U . . .
C26 C 0.26648(19) 0.24561(12) 0.13163(9) 0.0125(4) Uani 1 1 d . . . . .
O3 O 0.75962(14) 0.21916(10) 0.55661(7) 0.0209(3) Uani 1 1 d . . . . .
N5 N 0.54347(16) 0.26904(10) 0.61819(8) 0.0136(4) Uani 1 1 d . . . . .
N6 N 0.44553(16) 0.29953(10) 0.65102(8) 0.0138(4) Uani 1 1 d . . . . .
C53 C 0.55342(19) 0.19378(12) 0.60223(9) 0.0130(4) Uani 1 1 d . . . . .
C54 C 0.6751(2) 0.17268(13) 0.56820(9) 0.0159(4) Uani 1 1 d . . . . .
C55 C 0.6692(2) 0.08498(13) 0.55539(10) 0.0178(5) Uani 1 1 d . . . . .
C56 C 0.5603(2) 0.05569(13) 0.58324(10) 0.0161(4) Uani 1 1 d . . . . .
C57 C 0.4854(2) 0.11737(13) 0.61186(9) 0.0150(4) Uani 1 1 d . . . . .
C58 C 0.3793(2) 0.09380(13) 0.64250(10) 0.0180(4) Uani 1 1 d . . . . .
H58 H 0.327756 0.132786 0.662901 0.022 Uiso 1 1 calc R U . . .
C59 C 0.3474(2) 0.01137(13) 0.64346(11) 0.0221(5) Uani 1 1 d . . . . .
H59 H 0.273769 -0.003983 0.664769 0.027 Uiso 1 1 calc R U . . .
C60 C 0.4186(2) -0.04760(14) 0.61474(11) 0.0235(5) Uani 1 1 d . . . . .
H60 H 0.393256 -0.102363 0.615930 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5297(2) -0.02658(13) 0.58347(10) 0.0200(5) Uani 1 1 d . . . . .
C62 C 0.6144(2) -0.07950(14) 0.55224(11) 0.0257(5) Uani 1 1 d . . . . .
H62 H 0.598837 -0.135787 0.551491 0.031 Uiso 1 1 calc R U . . .
C63 C 0.7186(2) -0.05038(15) 0.52311(12) 0.0281(6) Uani 1 1 d . . . . .
H63 H 0.771981 -0.087113 0.501436 0.034 Uiso 1 1 calc R U . . .
C64 C 0.7490(2) 0.03245(15) 0.52439(11) 0.0238(5) Uani 1 1 d . . . . .
H64 H 0.822135 0.051473 0.504515 0.029 Uiso 1 1 calc R U . . .
C65 C 0.4653(2) 0.38270(12) 0.67003(10) 0.0152(4) Uani 1 1 d . . . . .
C66 C 0.5234(2) 0.43530(13) 0.63136(10) 0.0190(5) Uani 1 1 d . . . . .
H66 H 0.546286 0.417316 0.590873 0.023 Uiso 1 1 calc R U . . .
C67 C 0.5481(2) 0.51442(14) 0.65199(11) 0.0233(5) Uani 1 1 d . . . . .
H67 H 0.586428 0.550721 0.625275 0.028 Uiso 1 1 calc R U . . .
C68 C 0.5169(2) 0.54031(14) 0.71145(11) 0.0248(5) Uani 1 1 d . . . . .
H68 H 0.535696 0.593915 0.725959 0.030 Uiso 1 1 calc R U . . .
C69 C 0.4584(2) 0.48785(13) 0.74945(10) 0.0218(5) Uani 1 1 d . . . . .
H69 H 0.436766 0.506162 0.790058 0.026 Uiso 1 1 calc R U . . .
C70 C 0.4298(2) 0.40780(13) 0.72961(10) 0.0177(4) Uani 1 1 d . . . . .
C71 C 0.3648(2) 0.35532(14) 0.77124(10) 0.0210(5) Uani 1 1 d . . . . .
H71 H 0.385009 0.363410 0.814439 0.025 Uiso 1 1 calc R U . . .
C72 C 0.2799(2) 0.29720(13) 0.75487(10) 0.0202(5) Uani 1 1 d . . . . .
H72 H 0.245242 0.268321 0.787471 0.024 Uiso 1 1 calc R U . . .
C73 C 0.2352(2) 0.27385(12) 0.69131(10) 0.0167(4) Uani 1 1 d . . . . .
C74 C 0.1082(2) 0.24800(13) 0.68020(11) 0.0216(5) Uani 1 1 d . . . . .
H74 H 0.053509 0.244682 0.714208 0.026 Uiso 1 1 calc R U . . .
C75 C 0.0606(2) 0.22714(13) 0.62070(12) 0.0231(5) Uani 1 1 d . . . . .
H75 H -0.025962 0.210145 0.614006 0.028 Uiso 1 1 calc R U . . .
C76 C 0.1409(2) 0.23129(13) 0.57078(11) 0.0213(5) Uani 1 1 d . . . . .
H76 H 0.108586 0.217381 0.529862 0.026 Uiso 1 1 calc R U . . .
C77 C 0.2671(2) 0.25551(12) 0.58038(10) 0.0167(4) Uani 1 1 d . . . . .
H77 H 0.321523 0.258465 0.546238 0.020 Uiso 1 1 calc R U . . .
C78 C 0.3138(2) 0.27549(12) 0.64035(10) 0.0144(4) Uani 1 1 d . . . . .
O4 O 1.26032(15) 0.28179(10) 0.43754(7) 0.0218(3) Uani 1 1 d . . . . .
N7 N 1.03255(17) 0.23098(10) 0.37689(8) 0.0142(4) Uani 1 1 d . . . . .
N8 N 0.92951(16) 0.19926(10) 0.34470(8) 0.0136(4) Uani 1 1 d . . . . .
C79 C 1.0454(2) 0.30635(12) 0.39401(9) 0.0143(4) Uani 1 1 d . . . . .
C80 C 1.1722(2) 0.32772(13) 0.42776(9) 0.0161(4) Uani 1 1 d . . . . .
C81 C 1.1677(2) 0.41473(13) 0.44356(10) 0.0185(5) Uani 1 1 d . . . . .
C82 C 1.0529(2) 0.44353(13) 0.41705(9) 0.0168(4) Uani 1 1 d . . . . .
C83 C 0.9741(2) 0.38250(12) 0.38669(9) 0.0153(4) Uani 1 1 d . . . . .
C84 C 0.8624(2) 0.40578(13) 0.35685(10) 0.0181(5) Uani 1 1 d . . . . .
H84 H 0.808168 0.367085 0.335212 0.022 Uiso 1 1 calc R U . . .
C85 C 0.8291(2) 0.48851(13) 0.35879(11) 0.0212(5) Uani 1 1 d . . . . .
H85 H 0.751435 0.504059 0.338355 0.025 Uiso 1 1 calc R U . . .
C86 C 0.9047(2) 0.54689(14) 0.38905(11) 0.0228(5) Uani 1 1 d . . . . .
H86 H 0.878796 0.601487 0.389600 0.027 Uiso 1 1 calc R U . . .
C87 C 1.0214(2) 0.52531(13) 0.41939(10) 0.0201(5) Uani 1 1 d . . . . .
C88 C 1.1109(2) 0.57808(14) 0.45181(11) 0.0259(5) Uani 1 1 d . . . . .
H88 H 1.094410 0.634137 0.454329 0.031 Uiso 1 1 calc R U . . .
C89 C 1.2209(2) 0.54916(15) 0.47952(11) 0.0271(6) Uani 1 1 d . . . . .
H89 H 1.277826 0.585606 0.501893 0.033 Uiso 1 1 calc R U . . .
C90 C 1.2516(2) 0.46681(15) 0.47567(11) 0.0249(5) Uani 1 1 d . . . . .
H90 H 1.328445 0.447770 0.494803 0.030 Uiso 1 1 calc R U . . .
C91 C 0.9465(2) 0.11618(12) 0.32611(10) 0.0155(4) Uani 1 1 d . . . . .
C92 C 1.0095(2) 0.06390(13) 0.36515(10) 0.0192(5) Uani 1 1 d . . . . .
H92 H 1.037642 0.082069 0.405841 0.023 Uiso 1 1 calc R U . . .
C93 C 1.0314(2) -0.01471(14) 0.34497(11) 0.0236(5) Uani 1 1 d . . . . .
H93 H 1.074120 -0.050552 0.371821 0.028 Uiso 1 1 calc R U . . .
C94 C 0.9907(2) -0.04097(14) 0.28529(11) 0.0239(5) Uani 1 1 d . . . . .
H94 H 1.006090 -0.094722 0.271121 0.029 Uiso 1 1 calc R U . . .
C95 C 0.9278(2) 0.01117(13) 0.24664(11) 0.0218(5) Uani 1 1 d . . . . .
H95 H 0.900881 -0.007249 0.205826 0.026 Uiso 1 1 calc R U . . .
C96 C 0.9027(2) 0.09063(13) 0.26620(10) 0.0170(4) Uani 1 1 d . . . . .
C97 C 0.8327(2) 0.14237(13) 0.22396(10) 0.0195(5) Uani 1 1 d . . . . .
H97 H 0.847119 0.133898 0.180917 0.023 Uiso 1 1 calc R U . . .
C98 C 0.7503(2) 0.20043(13) 0.23925(10) 0.0186(5) Uani 1 1 d . . . . .
H98 H 0.711609 0.228637 0.206102 0.022 Uiso 1 1 calc R U . . .
C99 C 0.7143(2) 0.22458(12) 0.30218(10) 0.0159(4) Uani 1 1 d . . . . .
C100 C 0.5891(2) 0.25029(13) 0.31241(11) 0.0203(5) Uani 1 1 d . . . . .
H100 H 0.529712 0.253157 0.278032 0.024 Uiso 1 1 calc R U . . .
C101 C 0.5500(2) 0.27162(13) 0.37151(11) 0.0209(5) Uani 1 1 d . . . . .
H101 H 0.464659 0.289089 0.377303 0.025 Uiso 1 1 calc R U . . .
C102 C 0.6355(2) 0.26748(13) 0.42236(11) 0.0197(5) Uani 1 1 d . . . . .
H102 H 0.608129 0.281199 0.462967 0.024 Uiso 1 1 calc R U . . .
C103 C 0.7611(2) 0.24326(12) 0.41384(10) 0.0156(4) Uani 1 1 d . . . . .
H103 H 0.819820 0.240377 0.448481 0.019 Uiso 1 1 calc R U . . .
C104 C 0.7999(2) 0.22337(12) 0.35432(10) 0.0142(4) Uani 1 1 d . . . . .
O2 O 1.28888(14) 0.21928(9) 0.91048(8) 0.0234(4) Uani 1 1 d . . . . .
N3 N 1.04813(16) 0.24922(10) 0.85831(8) 0.0146(4) Uani 1 1 d . . . . .
N4 N 0.93386(16) 0.27255(10) 0.83377(8) 0.0145(4) Uani 1 1 d . . . . .
C27 C 1.06815(19) 0.17995(12) 0.88244(9) 0.0132(4) Uani 1 1 d . . . . .
C28 C 1.2041(2) 0.16893(13) 0.90825(10) 0.0158(4) Uani 1 1 d . . . . .
C29 C 1.2100(2) 0.08585(12) 0.93050(10) 0.0151(4) Uani 1 1 d . . . . .
C30 C 1.08786(19) 0.05076(12) 0.91803(9) 0.0131(4) Uani 1 1 d . . . . .
C31 C 0.9985(2) 0.10348(12) 0.88956(9) 0.0132(4) Uani 1 1 d . . . . .
C32 C 0.8792(2) 0.07242(13) 0.87200(10) 0.0165(4) Uani 1 1 d . . . . .
H32 H 0.817035 0.104911 0.852003 0.020 Uiso 1 1 calc R U . . .
C33 C 0.8506(2) -0.00840(13) 0.88410(10) 0.0194(5) Uani 1 1 d . . . . .
H33 H 0.767652 -0.028896 0.872339 0.023 Uiso 1 1 calc R U . . .
C34 C 0.9369(2) -0.05854(13) 0.91201(10) 0.0184(5) Uani 1 1 d . . . . .
H34 H 0.913417 -0.112365 0.919451 0.022 Uiso 1 1 calc R U . . .
C35 C 1.0616(2) -0.02937(13) 0.92968(10) 0.0161(4) Uani 1 1 d . . . . .
C36 C 1.1628(2) -0.07374(13) 0.95726(10) 0.0198(5) Uani 1 1 d . . . . .
H36 H 1.148979 -0.128239 0.966668 0.024 Uiso 1 1 calc R U . . .
C37 C 1.2806(2) -0.03860(14) 0.97047(11) 0.0233(5) Uani 1 1 d . . . . .
H37 H 1.346465 -0.069551 0.989237 0.028 Uiso 1 1 calc R U . . .
C38 C 1.3072(2) 0.04213(14) 0.95708(11) 0.0220(5) Uani 1 1 d . . . . .
H38 H 1.389551 0.065292 0.966154 0.026 Uiso 1 1 calc R U . . .
C39 C 0.9384(2) 0.35148(12) 0.80879(10) 0.0152(4) Uani 1 1 d . . . . .
C40 C 1.0235(2) 0.40976(13) 0.83393(10) 0.0186(5) Uani 1 1 d . . . . .
H40 H 1.078904 0.398108 0.868370 0.022 Uiso 1 1 calc R U . . .
C41 C 1.0275(2) 0.48500(14) 0.80868(11) 0.0245(5) Uani 1 1 d . . . . .
H41 H 1.085410 0.524981 0.825885 0.029 Uiso 1 1 calc R U . . .
C42 C 0.9466(2) 0.50163(14) 0.75812(11) 0.0253(5) Uani 1 1 d . . . . .
H42 H 0.947708 0.553418 0.741310 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8645(2) 0.44282(14) 0.73233(11) 0.0227(5) Uani 1 1 d . . . . .
H43 H 0.811128 0.454405 0.697148 0.027 Uiso 1 1 calc R U . . .
C44 C 0.8581(2) 0.36626(13) 0.75703(10) 0.0177(4) Uani 1 1 d . . . . .
C45 C 0.7690(2) 0.30638(14) 0.72765(10) 0.0213(5) Uani 1 1 d . . . . .
H45 H 0.756633 0.307313 0.683762 0.026 Uiso 1 1 calc R U . . .
C46 C 0.7034(2) 0.25070(14) 0.75618(11) 0.0223(5) Uani 1 1 d . . . . .
H46 H 0.651036 0.214894 0.730600 0.027 Uiso 1 1 calc R U . . .
C47 C 0.7047(2) 0.23976(12) 0.82310(10) 0.0175(4) Uani 1 1 d . . . . .
C48 C 0.5928(2) 0.21744(13) 0.85146(11) 0.0219(5) Uani 1 1 d . . . . .
H48 H 0.517264 0.206454 0.826476 0.026 Uiso 1 1 calc R U . . .
C49 C 0.5897(2) 0.21097(13) 0.91524(11) 0.0229(5) Uani 1 1 d . . . . .
H49 H 0.512581 0.195209 0.933415 0.027 Uiso 1 1 calc R U . . .
C50 C 0.6982(2) 0.22734(13) 0.95264(11) 0.0189(5) Uani 1 1 d . . . . .
H50 H 0.695244 0.223686 0.996444 0.023 Uiso 1 1 calc R U . . .
C51 C 0.8112(2) 0.24907(12) 0.92599(10) 0.0157(4) Uani 1 1 d . . . . .
H51 H 0.885744 0.260807 0.951529 0.019 Uiso 1 1 calc R U . . .
C52 C 0.8153(2) 0.25367(12) 0.86173(10) 0.0138(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.214(3) . ?
N1 N2 1.354(2) . ?
N1 C1 1.296(3) . ?
N2 C13 1.437(3) . ?
N2 C26 1.438(3) . ?
C1 C2 1.517(3) . ?
C1 C5 1.484(3) . ?
C2 C3 1.476(3) . ?
C3 C4 1.401(3) . ?
C3 C12 1.377(3) . ?
C4 C5 1.426(3) . ?
C4 C9 1.406(3) . ?
C5 C6 1.374(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(3) . ?
C9 C10 1.421(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 C18 1.401(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(3) . ?
C18 C19 1.459(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.340(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.456(3) . ?
C21 C22 1.409(3) . ?
C21 C26 1.400(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(3) . ?
O3 C54 1.211(3) . ?
N5 N6 1.355(2) . ?
N5 C53 1.291(3) . ?
N6 C65 1.439(3) . ?
N6 C78 1.438(3) . ?
C53 C54 1.527(3) . ?
C53 C57 1.480(3) . ?
C54 C55 1.475(3) . ?
C55 C56 1.401(3) . ?
C55 C64 1.381(3) . ?
C56 C57 1.429(3) . ?
C56 C61 1.406(3) . ?
C57 C58 1.376(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.412(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.414(3) . ?
C61 C62 1.421(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.413(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(3) . ?
C65 C70 1.397(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.409(3) . ?
C70 C71 1.462(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.336(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.465(3) . ?
C73 C74 1.400(3) . ?
C73 C78 1.398(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.389(3) . ?
O4 C80 1.218(3) . ?
N7 N8 1.350(2) . ?
N7 C79 1.298(3) . ?
N8 C91 1.438(3) . ?
N8 C104 1.435(3) . ?
C79 C80 1.518(3) . ?
C79 C83 1.486(3) . ?
C80 C81 1.476(3) . ?
C81 C82 1.404(3) . ?
C81 C90 1.375(3) . ?
C82 C83 1.425(3) . ?
C82 C87 1.402(3) . ?
C83 C84 1.375(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.422(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.375(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.415(3) . ?
C87 C88 1.422(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.373(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.410(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.387(3) . ?
C91 C96 1.400(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.385(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.380(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.401(3) . ?
C96 C97 1.459(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.337(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.462(3) . ?
C99 C100 1.401(3) . ?
C99 C104 1.409(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.385(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.390(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.392(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.387(3) . ?
O2 C28 1.214(3) . ?
N3 N4 1.352(2) . ?
N3 C27 1.300(3) . ?
N4 C39 1.443(3) . ?
N4 C52 1.437(3) . ?
C27 C28 1.520(3) . ?
C27 C31 1.480(3) . ?
C28 C29 1.485(3) . ?
C29 C30 1.411(3) . ?
C29 C38 1.375(3) . ?
C30 C31 1.425(3) . ?
C30 C35 1.396(3) . ?
C31 C32 1.379(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.415(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.419(3) . ?
C35 C36 1.419(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.416(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C39 C44 1.400(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.405(3) . ?
C44 C45 1.467(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.335(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.460(3) . ?
C47 C48 1.396(3) . ?
C47 C52 1.409(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 N2 124.17(17) . . ?
N1 N2 C13 112.95(16) . . ?
N1 N2 C26 122.15(16) . . ?
C13 N2 C26 115.59(16) . . ?
N1 C1 C2 114.39(17) . . ?
N1 C1 C5 138.51(19) . . ?
C5 C1 C2 106.96(17) . . ?
O1 C2 C1 125.7(2) . . ?
O1 C2 C3 127.94(19) . . ?
C3 C2 C1 106.37(17) . . ?
C4 C3 C2 107.15(18) . . ?
C12 C3 C2 132.7(2) . . ?
C12 C3 C4 120.1(2) . . ?
C3 C4 C5 113.68(18) . . ?
C3 C4 C9 122.58(19) . . ?
C9 C4 C5 123.7(2) . . ?
C4 C5 C1 105.76(17) . . ?
C6 C5 C1 136.21(19) . . ?
C6 C5 C4 117.72(19) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.7(2) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 116.7(2) . . ?
C4 C9 C10 116.2(2) . . ?
C8 C9 C10 127.1(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C3 C12 C11 118.1(2) . . ?
C3 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 N2 120.86(18) . . ?
C14 C13 C18 121.3(2) . . ?
C18 C13 N2 117.79(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(2) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 117.4(2) . . ?
C13 C18 C19 123.5(2) . . ?
C17 C18 C19 119.1(2) . . ?
C18 C19 H19 116.7 . . ?
C20 C19 C18 126.6(2) . . ?
C20 C19 H19 116.7 . . ?
C19 C20 H20 116.8 . . ?
C19 C20 C21 126.3(2) . . ?
C21 C20 H20 116.8 . . ?
C22 C21 C20 119.72(19) . . ?
C26 C21 C20 122.9(2) . . ?
C26 C21 C22 117.36(19) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.24(19) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.90(18) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 N2 118.29(18) . . ?
C25 C26 N2 120.32(17) . . ?
C25 C26 C21 121.38(19) . . ?
C53 N5 N6 123.45(18) . . ?
N5 N6 C65 112.60(16) . . ?
N5 N6 C78 124.00(16) . . ?
C78 N6 C65 115.05(16) . . ?
N5 C53 C54 114.23(18) . . ?
N5 C53 C57 138.32(19) . . ?
C57 C53 C54 107.18(17) . . ?
O3 C54 C53 126.02(19) . . ?
O3 C54 C55 128.2(2) . . ?
C55 C54 C53 105.69(18) . . ?
C56 C55 C54 107.71(18) . . ?
C64 C55 C54 132.3(2) . . ?
C64 C55 C56 119.9(2) . . ?
C55 C56 C57 113.42(19) . . ?
C55 C56 C61 122.88(19) . . ?
C61 C56 C57 123.7(2) . . ?
C56 C57 C53 105.83(18) . . ?
C58 C57 C53 136.66(19) . . ?
C58 C57 C56 117.4(2) . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.66(19) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 118.7 . . ?
C60 C59 C58 122.6(2) . . ?
C60 C59 H59 118.7 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 119.9(2) . . ?
C61 C60 H60 120.0 . . ?
C56 C61 C60 116.7(2) . . ?
C56 C61 C62 116.1(2) . . ?
C60 C61 C62 127.2(2) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 120.9(2) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C64 122.1(2) . . ?
C64 C63 H63 119.0 . . ?
C55 C64 C63 118.1(2) . . ?
C55 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
C66 C65 N6 120.80(18) . . ?
C66 C65 C70 121.2(2) . . ?
C70 C65 N6 117.95(18) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 119.9(2) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.1(2) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(2) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.1 . . ?
C68 C69 C70 121.7(2) . . ?
C70 C69 H69 119.1 . . ?
C65 C70 C69 117.4(2) . . ?
C65 C70 C71 123.1(2) . . ?
C69 C70 C71 119.4(2) . . ?
C70 C71 H71 116.6 . . ?
C72 C71 C70 126.8(2) . . ?
C72 C71 H71 116.6 . . ?
C71 C72 H72 117.0 . . ?
C71 C72 C73 126.0(2) . . ?
C73 C72 H72 117.0 . . ?
C74 C73 C72 119.32(19) . . ?
C78 C73 C72 123.1(2) . . ?
C78 C73 C74 117.6(2) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.4(2) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.4(2) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.4(2) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.5(2) . . ?
C78 C77 H77 120.3 . . ?
C73 C78 N6 118.43(19) . . ?
C77 C78 N6 119.97(18) . . ?
C77 C78 C73 121.6(2) . . ?
C79 N7 N8 124.45(18) . . ?
N7 N8 C91 112.66(16) . . ?
N7 N8 C104 124.20(16) . . ?
C104 N8 C91 115.66(17) . . ?
N7 C79 C80 114.46(19) . . ?
N7 C79 C83 138.2(2) . . ?
C83 C79 C80 107.17(17) . . ?
O4 C80 C79 126.0(2) . . ?
O4 C80 C81 127.8(2) . . ?
C81 C80 C79 106.17(18) . . ?
C82 C81 C80 107.14(19) . . ?
C90 C81 C80 132.8(2) . . ?
C90 C81 C82 120.1(2) . . ?
C81 C82 C83 113.83(19) . . ?
C87 C82 C81 122.5(2) . . ?
C87 C82 C83 123.7(2) . . ?
C82 C83 C79 105.50(18) . . ?
C84 C83 C79 136.6(2) . . ?
C84 C83 C82 117.80(19) . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.2(2) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 H85 118.7 . . ?
C86 C85 C84 122.6(2) . . ?
C86 C85 H85 118.7 . . ?
C85 C86 H86 120.1 . . ?
C85 C86 C87 119.7(2) . . ?
C87 C86 H86 120.1 . . ?
C82 C87 C86 117.0(2) . . ?
C82 C87 C88 116.3(2) . . ?
C86 C87 C88 126.8(2) . . ?
C87 C88 H88 119.5 . . ?
C89 C88 C87 120.9(2) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 119.1 . . ?
C88 C89 C90 121.8(2) . . ?
C90 C89 H89 119.1 . . ?
C81 C90 C89 118.4(2) . . ?
C81 C90 H90 120.8 . . ?
C89 C90 H90 120.8 . . ?
C92 C91 N8 121.11(19) . . ?
C92 C91 C96 121.02(19) . . ?
C96 C91 N8 117.81(18) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.2(2) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 120.1 . . ?
C92 C93 C94 119.8(2) . . ?
C94 C93 H93 120.1 . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.9(2) . . ?
C95 C94 H94 120.1 . . ?
C94 C95 H95 119.2 . . ?
C94 C95 C96 121.5(2) . . ?
C96 C95 H95 119.2 . . ?
C91 C96 C95 117.6(2) . . ?
C91 C96 C97 123.27(19) . . ?
C95 C96 C97 119.1(2) . . ?
C96 C97 H97 116.5 . . ?
C98 C97 C96 127.0(2) . . ?
C98 C97 H97 116.5 . . ?
C97 C98 H98 116.9 . . ?
C97 C98 C99 126.1(2) . . ?
C99 C98 H98 116.9 . . ?
C100 C99 C98 119.6(2) . . ?
C100 C99 C104 117.2(2) . . ?
C104 C99 C98 123.17(19) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 C99 121.5(2) . . ?
C101 C100 H100 119.3 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.0(2) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.1(2) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.3 . . ?
C104 C103 C102 119.4(2) . . ?
C104 C103 H103 120.3 . . ?
C99 C104 N8 118.19(18) . . ?
C103 C104 N8 120.05(19) . . ?
C103 C104 C99 121.7(2) . . ?
C27 N3 N4 124.16(18) . . ?
N3 N4 C39 113.00(17) . . ?
N3 N4 C52 121.77(17) . . ?
C52 N4 C39 114.36(16) . . ?
N3 C27 C28 114.05(18) . . ?
N3 C27 C31 138.6(2) . . ?
C31 C27 C28 107.23(17) . . ?
O2 C28 C27 125.9(2) . . ?
O2 C28 C29 127.9(2) . . ?
C29 C28 C27 106.13(17) . . ?
C30 C29 C28 107.03(18) . . ?
C38 C29 C28 132.6(2) . . ?
C38 C29 C30 120.4(2) . . ?
C29 C30 C31 113.44(19) . . ?
C35 C30 C29 122.29(19) . . ?
C35 C30 C31 124.17(19) . . ?
C30 C31 C27 106.17(18) . . ?
C32 C31 C27 136.3(2) . . ?
C32 C31 C30 117.31(19) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.1(2) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 116.74(19) . . ?
C30 C35 C36 116.7(2) . . ?
C34 C35 C36 126.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.3(2) . . ?
C38 C37 H37 118.9 . . ?
C29 C38 C37 117.7(2) . . ?
C29 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C40 C39 N4 120.87(19) . . ?
C40 C39 C44 121.2(2) . . ?
C44 C39 N4 117.8(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 117.6(2) . . ?
C39 C44 C45 123.5(2) . . ?
C43 C44 C45 118.9(2) . . ?
C44 C45 H45 116.6 . . ?
C46 C45 C44 126.8(2) . . ?
C46 C45 H45 116.6 . . ?
C45 C46 H46 117.0 . . ?
C45 C46 C47 126.0(2) . . ?
C47 C46 H46 117.0 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 C52 117.4(2) . . ?
C52 C47 C46 122.4(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(2) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 N4 118.93(18) . . ?
C51 C52 N4 119.97(19) . . ?
C51 C52 C47 121.10(19) . . ?

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 C2 C3 C4 -176.8(2) . . . . ?
O1 C2 C3 C12 0.5(4) . . . . ?
N1 N2 C13 C14 -33.1(3) . . . . ?
N1 N2 C13 C18 144.67(19) . . . . ?
N1 N2 C26 C21 -145.77(19) . . . . ?
N1 N2 C26 C25 34.4(3) . . . . ?
N1 C1 C2 O1 0.3(3) . . . . ?
N1 C1 C2 C3 -179.24(17) . . . . ?
N1 C1 C5 C4 176.9(2) . . . . ?
N1 C1 C5 C6 3.7(5) . . . . ?
N2 N1 C1 C2 -179.79(18) . . . . ?
N2 N1 C1 C5 5.2(4) . . . . ?
N2 C13 C14 C15 178.0(2) . . . . ?
N2 C13 C18 C17 -177.66(19) . . . . ?
N2 C13 C18 C19 1.5(3) . . . . ?
C1 N1 N2 C13 -176.09(18) . . . . ?
C1 N1 N2 C26 38.8(3) . . . . ?
C1 C2 C3 C4 2.8(2) . . . . ?
C1 C2 C3 C12 -179.9(2) . . . . ?
C1 C5 C6 C7 174.4(2) . . . . ?
C2 C1 C5 C4 1.7(2) . . . . ?
C2 C1 C5 C6 -171.5(2) . . . . ?
C2 C3 C4 C5 -1.8(2) . . . . ?
C2 C3 C4 C9 175.21(19) . . . . ?
C2 C3 C12 C11 -176.5(2) . . . . ?
C3 C4 C5 C1 0.1(2) . . . . ?
C3 C4 C5 C6 174.70(19) . . . . ?
C3 C4 C9 C8 -175.4(2) . . . . ?
C3 C4 C9 C10 2.5(3) . . . . ?
C4 C3 C12 C11 0.5(3) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C4 C9 C10 C11 -0.5(3) . . . . ?
C5 C1 C2 O1 176.8(2) . . . . ?
C5 C1 C2 C3 -2.7(2) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
C5 C4 C9 C10 179.20(19) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C7 C8 C9 C10 -177.6(2) . . . . ?
C8 C9 C10 C11 177.1(2) . . . . ?
C9 C4 C5 C1 -176.93(19) . . . . ?
C9 C4 C5 C6 -2.3(3) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C3 1.4(3) . . . . ?
C12 C3 C4 C5 -179.5(2) . . . . ?
C12 C3 C4 C9 -2.5(3) . . . . ?
C13 N2 C26 C21 70.0(2) . . . . ?
C13 N2 C26 C25 -109.8(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C13 C18 C19 C20 34.3(4) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
C14 C13 C18 C19 179.3(2) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C13 -1.2(3) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C17 C18 C19 C20 -146.6(2) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C19 C20 C21 C22 145.0(2) . . . . ?
C19 C20 C21 C26 -34.8(3) . . . . ?
C20 C21 C22 C23 -177.9(2) . . . . ?
C20 C21 C26 N2 -4.0(3) . . . . ?
C20 C21 C26 C25 175.8(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C21 C26 N2 176.15(18) . . . . ?
C22 C21 C26 C25 -4.0(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C24 C25 C26 N2 -176.40(18) . . . . ?
C24 C25 C26 C21 3.8(3) . . . . ?
C26 N2 C13 C14 114.4(2) . . . . ?
C26 N2 C13 C18 -67.8(2) . . . . ?
C26 C21 C22 C23 1.9(3) . . . . ?
O3 C54 C55 C56 173.5(2) . . . . ?
O3 C54 C55 C64 -4.8(4) . . . . ?
N5 N6 C65 C66 37.0(3) . . . . ?
N5 N6 C65 C70 -139.98(19) . . . . ?
N5 N6 C78 C73 145.97(19) . . . . ?
N5 N6 C78 C77 -34.8(3) . . . . ?
N5 C53 C54 O3 1.2(3) . . . . ?
N5 C53 C54 C55 178.93(18) . . . . ?
N5 C53 C57 C56 -175.3(2) . . . . ?
N5 C53 C57 C58 0.5(5) . . . . ?
N6 N5 C53 C54 -177.15(17) . . . . ?
N6 N5 C53 C57 -4.1(4) . . . . ?
N6 C65 C66 C67 -176.4(2) . . . . ?
N6 C65 C70 C69 175.34(19) . . . . ?
N6 C65 C70 C71 -5.0(3) . . . . ?
C53 N5 N6 C65 172.16(19) . . . . ?
C53 N5 N6 C78 -41.3(3) . . . . ?
C53 C54 C55 C56 -4.2(2) . . . . ?
C53 C54 C55 C64 177.5(2) . . . . ?
C53 C57 C58 C59 -176.7(2) . . . . ?
C54 C53 C57 C56 -1.9(2) . . . . ?
C54 C53 C57 C58 173.9(2) . . . . ?
C54 C55 C56 C57 3.3(3) . . . . ?
C54 C55 C56 C61 -175.9(2) . . . . ?
C54 C55 C64 C63 176.7(2) . . . . ?
C55 C56 C57 C53 -0.8(2) . . . . ?
C55 C56 C57 C58 -177.5(2) . . . . ?
C55 C56 C61 C60 178.4(2) . . . . ?
C55 C56 C61 C62 -1.4(3) . . . . ?
C56 C55 C64 C63 -1.3(3) . . . . ?
C56 C57 C58 C59 -1.3(3) . . . . ?
C56 C61 C62 C63 -0.9(3) . . . . ?
C57 C53 C54 O3 -174.0(2) . . . . ?
C57 C53 C54 C55 3.8(2) . . . . ?
C57 C56 C61 C60 -0.7(3) . . . . ?
C57 C56 C61 C62 179.5(2) . . . . ?
C57 C58 C59 C60 0.1(4) . . . . ?
C58 C59 C60 C61 0.9(4) . . . . ?
C59 C60 C61 C56 -0.6(3) . . . . ?
C59 C60 C61 C62 179.2(2) . . . . ?
C60 C61 C62 C63 179.3(2) . . . . ?
C61 C56 C57 C53 178.4(2) . . . . ?
C61 C56 C57 C58 1.6(3) . . . . ?
C61 C62 C63 C64 2.1(4) . . . . ?
C62 C63 C64 C55 -0.9(4) . . . . ?
C64 C55 C56 C57 -178.2(2) . . . . ?
C64 C55 C56 C61 2.6(3) . . . . ?
C65 N6 C78 C73 -68.2(2) . . . . ?
C65 N6 C78 C77 111.0(2) . . . . ?
C65 C66 C67 C68 1.2(4) . . . . ?
C65 C70 C71 C72 -33.8(4) . . . . ?
C66 C65 C70 C69 -1.6(3) . . . . ?
C66 C65 C70 C71 178.0(2) . . . . ?
C66 C67 C68 C69 -1.6(4) . . . . ?
C67 C68 C69 C70 0.4(4) . . . . ?
C68 C69 C70 C65 1.2(3) . . . . ?
C68 C69 C70 C71 -178.5(2) . . . . ?
C69 C70 C71 C72 145.9(2) . . . . ?
C70 C65 C66 C67 0.5(3) . . . . ?
C70 C71 C72 C73 0.4(4) . . . . ?
C71 C72 C73 C74 -145.4(2) . . . . ?
C71 C72 C73 C78 35.0(3) . . . . ?
C72 C73 C74 C75 178.4(2) . . . . ?
C72 C73 C78 N6 1.4(3) . . . . ?
C72 C73 C78 C77 -177.81(19) . . . . ?
C73 C74 C75 C76 0.5(3) . . . . ?
C74 C73 C78 N6 -178.15(18) . . . . ?
C74 C73 C78 C77 2.6(3) . . . . ?
C74 C75 C76 C77 0.4(3) . . . . ?
C75 C76 C77 C78 0.2(3) . . . . ?
C76 C77 C78 N6 179.00(19) . . . . ?
C76 C77 C78 C73 -1.8(3) . . . . ?
C78 N6 C65 C66 -112.7(2) . . . . ?
C78 N6 C65 C70 70.3(2) . . . . ?
C78 C73 C74 C75 -2.0(3) . . . . ?
O4 C80 C81 C82 173.4(2) . . . . ?
O4 C80 C81 C90 -4.9(4) . . . . ?
N7 N8 C91 C92 38.3(3) . . . . ?
N7 N8 C91 C96 -138.73(19) . . . . ?
N7 N8 C104 C99 144.3(2) . . . . ?
N7 N8 C104 C103 -36.8(3) . . . . ?
N7 C79 C80 O4 2.6(3) . . . . ?
N7 C79 C80 C81 -179.56(17) . . . . ?
N7 C79 C83 C82 -177.3(2) . . . . ?
N7 C79 C83 C84 -1.6(5) . . . . ?
N8 N7 C79 C80 -177.94(17) . . . . ?
N8 N7 C79 C83 -3.3(4) . . . . ?
N8 C91 C92 C93 -176.2(2) . . . . ?
N8 C91 C96 C95 175.42(19) . . . . ?
N8 C91 C96 C97 -4.8(3) . . . . ?
C79 N7 N8 C91 173.66(18) . . . . ?
C79 N7 N8 C104 -38.0(3) . . . . ?
C79 C80 C81 C82 -4.3(2) . . . . ?
C79 C80 C81 C90 177.3(2) . . . . ?
C79 C83 C84 C85 -176.9(2) . . . . ?
C80 C79 C83 C82 -2.5(2) . . . . ?
C80 C79 C83 C84 173.3(2) . . . . ?
C80 C81 C82 C83 3.0(2) . . . . ?
C80 C81 C82 C87 -175.61(19) . . . . ?
C80 C81 C90 C89 176.4(2) . . . . ?
C81 C82 C83 C79 -0.3(2) . . . . ?
C81 C82 C83 C84 -177.00(19) . . . . ?
C81 C82 C87 C86 177.91(19) . . . . ?
C81 C82 C87 C88 -1.7(3) . . . . ?
C82 C81 C90 C89 -1.8(3) . . . . ?
C82 C83 C84 C85 -1.5(3) . . . . ?
C82 C87 C88 C89 -0.7(3) . . . . ?
C83 C79 C80 O4 -173.6(2) . . . . ?
C83 C79 C80 C81 4.2(2) . . . . ?
C83 C82 C87 C86 -0.6(3) . . . . ?
C83 C82 C87 C88 179.83(19) . . . . ?
C83 C84 C85 C86 0.5(3) . . . . ?
C84 C85 C86 C87 0.5(3) . . . . ?
C85 C86 C87 C82 -0.5(3) . . . . ?
C85 C86 C87 C88 179.0(2) . . . . ?
C86 C87 C88 C89 179.8(2) . . . . ?
C87 C82 C83 C79 178.30(19) . . . . ?
C87 C82 C83 C84 1.6(3) . . . . ?
C87 C88 C89 C90 1.8(4) . . . . ?
C88 C89 C90 C81 -0.5(3) . . . . ?
C90 C81 C82 C83 -178.41(19) . . . . ?
C90 C81 C82 C87 3.0(3) . . . . ?
C91 N8 C104 C99 -68.2(2) . . . . ?
C91 N8 C104 C103 110.6(2) . . . . ?
C91 C92 C93 C94 0.4(4) . . . . ?
C91 C96 C97 C98 -33.7(4) . . . . ?
C92 C91 C96 C95 -1.7(3) . . . . ?
C92 C91 C96 C97 178.1(2) . . . . ?
C92 C93 C94 C95 -0.5(4) . . . . ?
C93 C94 C95 C96 -0.5(4) . . . . ?
C94 C95 C96 C91 1.5(3) . . . . ?
C94 C95 C96 C97 -178.3(2) . . . . ?
C95 C96 C97 C98 146.1(2) . . . . ?
C96 C91 C92 C93 0.8(3) . . . . ?
C96 C97 C98 C99 0.6(4) . . . . ?
C97 C98 C99 C100 -145.5(2) . . . . ?
C97 C98 C99 C104 34.4(3) . . . . ?
C98 C99 C100 C101 178.2(2) . . . . ?
C98 C99 C104 N8 1.7(3) . . . . ?
C98 C99 C104 C103 -177.08(19) . . . . ?
C99 C100 C101 C102 -0.3(3) . . . . ?
C100 C99 C104 N8 -178.40(18) . . . . ?
C100 C99 C104 C103 2.8(3) . . . . ?
C100 C101 C102 C103 1.1(3) . . . . ?
C101 C102 C103 C104 0.0(3) . . . . ?
C102 C103 C104 N8 179.22(19) . . . . ?
C102 C103 C104 C99 -2.0(3) . . . . ?
C104 N8 C91 C92 -112.9(2) . . . . ?
C104 N8 C91 C96 70.1(2) . . . . ?
C104 C99 C100 C101 -1.7(3) . . . . ?
O2 C28 C29 C30 179.8(2) . . . . ?
O2 C28 C29 C38 -2.1(4) . . . . ?
N3 N4 C39 C40 -30.1(3) . . . . ?
N3 N4 C39 C44 147.43(18) . . . . ?
N3 N4 C52 C47 -147.07(19) . . . . ?
N3 N4 C52 C51 32.7(3) . . . . ?
N3 C27 C28 O2 3.7(3) . . . . ?
N3 C27 C28 C29 -177.17(17) . . . . ?
N3 C27 C31 C30 175.6(2) . . . . ?
N3 C27 C31 C32 1.3(4) . . . . ?
N4 N3 C27 C28 -178.65(17) . . . . ?
N4 N3 C27 C31 6.2(4) . . . . ?
N4 C39 C40 C41 179.15(18) . . . . ?
N4 C39 C44 C43 -179.03(17) . . . . ?
N4 C39 C44 C45 0.9(3) . . . . ?
C27 N3 N4 C39 -178.62(18) . . . . ?
C27 N3 N4 C52 39.2(3) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C27 C28 C29 C38 178.8(2) . . . . ?
C27 C31 C32 C33 175.2(2) . . . . ?
C28 C27 C31 C30 0.2(2) . . . . ?
C28 C27 C31 C32 -174.1(2) . . . . ?
C28 C29 C30 C31 -0.6(2) . . . . ?
C28 C29 C30 C35 176.05(18) . . . . ?
C28 C29 C38 C37 -177.2(2) . . . . ?
C29 C30 C31 C27 0.3(2) . . . . ?
C29 C30 C31 C32 175.82(18) . . . . ?
C29 C30 C35 C34 -176.74(19) . . . . ?
C29 C30 C35 C36 2.5(3) . . . . ?
C30 C29 C38 C37 0.8(3) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C30 C35 C36 C37 -1.0(3) . . . . ?
C31 C27 C28 O2 -179.6(2) . . . . ?
C31 C27 C28 C29 -0.5(2) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
C31 C30 C35 C36 178.73(19) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C30 1.0(3) . . . . ?
C33 C34 C35 C36 -178.1(2) . . . . ?
C34 C35 C36 C37 178.1(2) . . . . ?
C35 C30 C31 C27 -176.32(18) . . . . ?
C35 C30 C31 C32 -0.7(3) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 C29 0.6(3) . . . . ?
C38 C29 C30 C31 -179.03(19) . . . . ?
C38 C29 C30 C35 -2.4(3) . . . . ?
C39 N4 C52 C47 71.2(2) . . . . ?
C39 N4 C52 C51 -109.0(2) . . . . ?
C39 C40 C41 C42 -0.2(3) . . . . ?
C39 C44 C45 C46 35.0(3) . . . . ?
C40 C39 C44 C43 -1.5(3) . . . . ?
C40 C39 C44 C45 178.39(19) . . . . ?
C40 C41 C42 C43 -1.4(3) . . . . ?
C41 C42 C43 C44 1.6(3) . . . . ?
C42 C43 C44 C39 -0.1(3) . . . . ?
C42 C43 C44 C45 179.9(2) . . . . ?
C43 C44 C45 C46 -145.0(2) . . . . ?
C44 C39 C40 C41 1.7(3) . . . . ?
C44 C45 C46 C47 1.9(4) . . . . ?
C45 C46 C47 C48 143.1(2) . . . . ?
C45 C46 C47 C52 -34.7(3) . . . . ?
C46 C47 C48 C49 -176.4(2) . . . . ?
C46 C47 C52 N4 -5.5(3) . . . . ?
C46 C47 C52 C51 174.8(2) . . . . ?
C47 C48 C49 C50 0.6(3) . . . . ?
C48 C47 C52 N4 176.71(18) . . . . ?
C48 C47 C52 C51 -3.0(3) . . . . ?
C48 C49 C50 C51 -1.0(3) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C50 C51 C52 N4 -177.11(18) . . . . ?
C50 C51 C52 C47 2.6(3) . . . . ?
C52 N4 C39 C40 115.0(2) . . . . ?
C52 N4 C39 C44 -67.5(2) . . . . ?
C52 C47 C48 C49 1.4(3) . . . . ?

_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 4.604
_oxdiff_exptl_absorpt_empirical_full_min 0.251
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8795(8) 33465 36093 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1205(8) 0 36093 nmt 0.9991 0.0094 0.0388 -0.0019 -0.9995 0.0003 -0.0005
-0.0012 -0.9990

_twin_special_details            
;
Component 2 rotated by -179.9486° 
around [1.00 -0.00 -0.00] (reciprocal) or [1.00 0.00 0.02] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
####################################################################### 
# 
# 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_rd1904
_database_code_depnum_ccdc_archive 'CCDC 2338477'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Cu N4, C F3 O3 S'
_chemical_formula_sum            'C35 H32 Cu F3 N4 O3 S'
_chemical_formula_weight         709.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4220(6)
_cell_length_b                   13.8004(6)
_cell_length_c                   18.5331(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3177.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.9544.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            120226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.609
_diffrn_reflns_theta_min         1.840
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8196
_reflns_number_total             8915
_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_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 3479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.076
_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)+(0.0245P)²+1.3024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.47519(2) 0.73454(2) 0.41335(2) 0.01313(6) Uani 1 1 d . . . . .
N1 N 0.48598(16) 0.86801(13) 0.54233(10) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.53988(15) 0.84379(13) 0.47408(10) 0.0127(4) Uani 1 1 d . . . . .
N3 N 0.43502(15) 0.70110(14) 0.25647(11) 0.0131(4) Uani 1 1 d . . . . .
N4 N 0.42549(15) 0.77803(13) 0.31105(10) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.37863(18) 0.90180(16) 0.52627(12) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.3542(2) 0.99744(17) 0.54440(13) 0.0172(5) Uani 1 1 d . . . . .
H2 H 0.403715 1.034125 0.572340 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2584(2) 1.03954(18) 0.52203(14) 0.0200(5) Uani 1 1 d . . . . .
H3 H 0.241846 1.104379 0.535220 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1866(2) 0.98621(18) 0.48016(14) 0.0200(5) Uani 1 1 d . . . . .
H4 H 0.122566 1.015606 0.462619 0.024 Uiso 1 1 calc R U . . .
C5 C 0.20867(18) 0.89028(18) 0.46417(13) 0.0169(5) Uani 1 1 d . . . . .
H5 H 0.158537 0.854056 0.436397 0.020 Uiso 1 1 calc R U . . .
C6 C 0.30344(18) 0.84543(16) 0.48807(12) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.31902(17) 0.74247(16) 0.47157(11) 0.0135(4) Uani 1 1 d . . . . .
H7 H 0.282977 0.718235 0.430115 0.016 Uiso 1 1 calc R U . . .
C8 C 0.38011(18) 0.67755(16) 0.50967(12) 0.0139(4) Uani 1 1 d . . . . .
H8 H 0.380957 0.612948 0.491983 0.017 Uiso 1 1 calc R U . . .
C9 C 0.44431(17) 0.69622(17) 0.57455(12) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.46131(19) 0.61922(17) 0.62282(13) 0.0173(4) Uani 1 1 d . . . . .
H10 H 0.433870 0.556736 0.611670 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5177(2) 0.63339(18) 0.68661(13) 0.0212(5) Uani 1 1 d . . . . .
H11 H 0.528601 0.580589 0.718686 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5583(2) 0.7241(2) 0.70383(13) 0.0219(5) Uani 1 1 d . . . . .
H12 H 0.594615 0.734185 0.748331 0.026 Uiso 1 1 calc R U . . .
C13 C 0.54554(19) 0.80012(18) 0.65554(12) 0.0176(5) Uani 1 1 d . . . . .
H13 H 0.575023 0.861885 0.666570 0.021 Uiso 1 1 calc R U . . .
C14 C 0.48994(16) 0.78672(14) 0.59109(12) 0.0131(4) Uani 1 1 d . . . . .
C15 C 0.60764(18) 0.90854(16) 0.45357(12) 0.0143(4) Uani 1 1 d . . . . .
C16 C 0.6617(2) 0.89404(18) 0.38247(13) 0.0193(5) Uani 1 1 d . . . . .
H16A H 0.647756 0.828116 0.365191 0.029 Uiso 1 1 calc R U . . .
H16B H 0.739462 0.903584 0.387996 0.029 Uiso 1 1 calc R U . . .
H16C H 0.633454 0.940901 0.347553 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6337(2) 0.99981(18) 0.49326(15) 0.0238(5) Uani 1 1 d . . . . .
H17A H 0.587647 1.052369 0.475670 0.036 Uiso 1 1 calc R U . . .
H17B H 0.709413 1.016706 0.485164 0.036 Uiso 1 1 calc R U . . .
H17C H 0.621298 0.990204 0.544987 0.036 Uiso 1 1 calc R U . . .
C18 C 0.54733(18) 0.68881(16) 0.23855(12) 0.0145(4) Uani 1 1 d . . . . .
C19 C 0.5781(2) 0.70689(17) 0.16768(13) 0.0181(5) Uani 1 1 d . . . . .
H19 H 0.525006 0.723315 0.132870 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6855(2) 0.70123(18) 0.14712(14) 0.0212(5) Uani 1 1 d . . . . .
H20 H 0.705477 0.712468 0.098355 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7637(2) 0.67902(18) 0.19836(14) 0.0214(5) Uani 1 1 d . . . . .
H21 H 0.837333 0.676065 0.184805 0.026 Uiso 1 1 calc R U . . .
C22 C 0.73372(19) 0.66119(18) 0.26927(13) 0.0183(5) Uani 1 1 d . . . . .
H22 H 0.787543 0.647266 0.304179 0.022 Uiso 1 1 calc R U . . .
C23 C 0.62529(19) 0.66343(16) 0.29018(12) 0.0151(4) Uani 1 1 d . . . . .
C24 C 0.59749(19) 0.63258(16) 0.36341(12) 0.0149(4) Uani 1 1 d . . . . .
H24 H 0.647296 0.648414 0.400481 0.018 Uiso 1 1 calc R U . . .
C25 C 0.50712(18) 0.58330(15) 0.38377(12) 0.0148(4) Uani 1 1 d . . . . .
H25 H 0.505315 0.561643 0.432409 0.018 Uiso 1 1 calc R U . . .
C26 C 0.41250(19) 0.55968(16) 0.33981(12) 0.0138(4) Uani 1 1 d . . . . .
C27 C 0.3490(2) 0.47947(17) 0.35990(13) 0.0174(5) Uani 1 1 d . . . . .
H27 H 0.369772 0.441026 0.400083 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2567(2) 0.45600(18) 0.32171(14) 0.0198(5) Uani 1 1 d . . . . .
H28 H 0.215207 0.401204 0.335489 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2246(2) 0.51213(18) 0.26349(13) 0.0190(5) Uani 1 1 d . . . . .
H29 H 0.160580 0.496417 0.237978 0.023 Uiso 1 1 calc R U . . .
C30 C 0.28620(19) 0.59150(17) 0.24247(13) 0.0163(4) Uani 1 1 d . . . . .
H30 H 0.264385 0.629671 0.202398 0.020 Uiso 1 1 calc R U . . .
C31 C 0.37966(18) 0.61513(16) 0.27995(12) 0.0130(4) Uani 1 1 d . . . . .
C32 C 0.39266(19) 0.85807(17) 0.28316(13) 0.0154(4) Uani 1 1 d . . . . .
C33 C 0.3864(2) 0.94642(17) 0.32970(13) 0.0190(5) Uani 1 1 d . . . . .
H33A H 0.408399 0.929893 0.378974 0.029 Uiso 1 1 calc R U . . .
H33B H 0.312355 0.970802 0.330146 0.029 Uiso 1 1 calc R U . . .
H33C H 0.434514 0.996458 0.310468 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3621(2) 0.87188(18) 0.20558(13) 0.0217(5) Uani 1 1 d . . . . .
H34A H 0.427299 0.879687 0.176411 0.032 Uiso 1 1 calc R U . . .
H34B H 0.317041 0.929852 0.200895 0.032 Uiso 1 1 calc R U . . .
H34C H 0.321865 0.815130 0.188718 0.032 Uiso 1 1 calc R U . . .
S1 S 0.59199(5) 0.84057(4) 0.91352(4) 0.01850(11) Uani 1 1 d . . . . .
O1 O 0.54362(17) 0.88008(13) 0.84914(10) 0.0262(4) Uani 1 1 d . . . . .
O2 O 0.68735(16) 0.78371(16) 0.90239(13) 0.0387(5) Uani 1 1 d . . . . .
O3 O 0.59609(18) 0.90733(14) 0.97348(11) 0.0294(4) Uani 1 1 d . . . . .
C35 C 0.49393(19) 0.75035(17) 0.94307(12) 0.0189(5) Uani 1 1 d . . . . .
F1 F 0.52989(14) 0.70181(11) 1.00086(7) 0.0253(3) Uani 1 1 d . . . . .
F2 F 0.40018(12) 0.79034(12) 0.96023(10) 0.0322(4) Uani 1 1 d . . . . .
F3 F 0.47515(15) 0.68485(10) 0.89148(8) 0.0307(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0460(18) . ?
Cu1 N4 2.0823(19) . ?
Cu1 C7 2.223(2) . ?
Cu1 C8 2.280(2) . ?
Cu1 C24 2.268(2) . ?
Cu1 C25 2.194(2) . ?
N1 N2 1.470(3) . ?
N1 C1 1.444(3) . ?
N1 C14 1.441(3) . ?
N2 C15 1.285(3) . ?
N3 N4 1.471(3) . ?
N3 C18 1.444(3) . ?
N3 C31 1.439(3) . ?
N4 C32 1.286(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.407(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C6 C7 1.466(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.466(3) . ?
C9 C10 1.405(3) . ?
C9 C14 1.405(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C15 C16 1.492(3) . ?
C15 C17 1.494(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.390(3) . ?
C18 C23 1.406(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(3) . ?
C23 C24 1.464(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.467(3) . ?
C26 C27 1.409(3) . ?
C26 C31 1.408(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C32 C33 1.495(3) . ?
C32 C34 1.499(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S1 O1 1.4429(19) . ?
S1 O2 1.436(2) . ?
S1 O3 1.444(2) . ?
S1 C35 1.826(2) . ?
C35 F1 1.340(3) . ?
C35 F2 1.327(3) . ?
C35 F3 1.336(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N4 113.89(7) . . ?
N2 Cu1 C7 92.26(8) . . ?
N2 Cu1 C8 91.54(8) . . ?
N2 Cu1 C24 114.74(8) . . ?
N2 Cu1 C25 140.13(8) . . ?
N4 Cu1 C7 99.73(8) . . ?
N4 Cu1 C8 131.19(8) . . ?
N4 Cu1 C24 90.33(8) . . ?
N4 Cu1 C25 95.75(8) . . ?
C7 Cu1 C8 35.40(8) . . ?
C7 Cu1 C24 144.42(8) . . ?
C24 Cu1 C8 116.90(8) . . ?
C25 Cu1 C7 109.02(8) . . ?
C25 Cu1 C8 87.78(8) . . ?
C25 Cu1 C24 35.59(8) . . ?
C1 N1 N2 108.48(16) . . ?
C14 N1 N2 110.30(16) . . ?
C14 N1 C1 114.34(18) . . ?
N1 N2 Cu1 117.52(13) . . ?
C15 N2 Cu1 127.37(16) . . ?
C15 N2 N1 113.26(18) . . ?
C18 N3 N4 108.70(17) . . ?
C31 N3 N4 110.41(17) . . ?
C31 N3 C18 115.75(19) . . ?
N3 N4 Cu1 113.22(13) . . ?
C32 N4 Cu1 135.03(16) . . ?
C32 N4 N3 111.66(18) . . ?
C2 C1 N1 117.2(2) . . ?
C2 C1 C6 120.0(2) . . ?
C6 C1 N1 122.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 123.6(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 118.2(2) . . ?
Cu1 C7 H7 90.1 . . ?
C6 C7 Cu1 105.32(14) . . ?
C6 C7 H7 116.6 . . ?
C8 C7 Cu1 74.61(13) . . ?
C8 C7 C6 126.8(2) . . ?
C8 C7 H7 116.6 . . ?
Cu1 C8 H8 92.7 . . ?
C7 C8 Cu1 70.00(12) . . ?
C7 C8 H8 116.2 . . ?
C7 C8 C9 127.5(2) . . ?
C9 C8 Cu1 107.45(14) . . ?
C9 C8 H8 116.2 . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C14 118.2(2) . . ?
C14 C9 C8 123.7(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 N1 122.76(19) . . ?
C13 C14 N1 116.84(19) . . ?
C13 C14 C9 120.4(2) . . ?
N2 C15 C16 117.6(2) . . ?
N2 C15 C17 125.6(2) . . ?
C16 C15 C17 116.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 117.5(2) . . ?
C19 C18 C23 119.9(2) . . ?
C23 C18 N3 122.6(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C24 122.8(2) . . ?
C22 C23 C18 118.6(2) . . ?
C22 C23 C24 118.5(2) . . ?
Cu1 C24 H24 89.9 . . ?
C23 C24 Cu1 110.85(15) . . ?
C23 C24 H24 116.7 . . ?
C25 C24 Cu1 69.24(13) . . ?
C25 C24 C23 126.5(2) . . ?
C25 C24 H24 116.7 . . ?
Cu1 C25 H25 93.3 . . ?
C24 C25 Cu1 75.16(13) . . ?
C24 C25 H25 116.0 . . ?
C24 C25 C26 128.0(2) . . ?
C26 C25 Cu1 101.85(14) . . ?
C26 C25 H25 116.0 . . ?
C27 C26 C25 118.4(2) . . ?
C31 C26 C25 123.3(2) . . ?
C31 C26 C27 118.2(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 N3 123.2(2) . . ?
C30 C31 N3 116.2(2) . . ?
C30 C31 C26 120.5(2) . . ?
N4 C32 C33 119.0(2) . . ?
N4 C32 C34 125.1(2) . . ?
C33 C32 C34 115.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 S1 O3 114.19(12) . . ?
O1 S1 C35 103.18(11) . . ?
O2 S1 O1 115.55(13) . . ?
O2 S1 O3 115.47(14) . . ?
O2 S1 C35 102.76(12) . . ?
O3 S1 C35 103.17(12) . . ?
F1 C35 S1 110.99(16) . . ?
F2 C35 S1 111.94(16) . . ?
F2 C35 F1 108.00(19) . . ?
F2 C35 F3 107.4(2) . . ?
F3 C35 S1 111.29(16) . . ?
F3 C35 F1 106.98(18) . . ?

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
Cu1 N2 C15 C16 -12.2(3) . . . . ?
Cu1 N2 C15 C17 164.91(19) . . . . ?
Cu1 N4 C32 C33 0.9(4) . . . . ?
Cu1 N4 C32 C34 179.09(18) . . . . ?
Cu1 C7 C8 C9 97.0(2) . . . . ?
Cu1 C8 C9 C10 -129.94(18) . . . . ?
Cu1 C8 C9 C14 49.9(2) . . . . ?
Cu1 C24 C25 C26 93.6(2) . . . . ?
Cu1 C25 C26 C27 -124.09(19) . . . . ?
Cu1 C25 C26 C31 53.6(2) . . . . ?
N1 N2 C15 C16 -176.19(19) . . . . ?
N1 N2 C15 C17 0.9(3) . . . . ?
N1 C1 C2 C3 171.1(2) . . . . ?
N1 C1 C6 C5 -169.0(2) . . . . ?
N1 C1 C6 C7 10.7(3) . . . . ?
N2 N1 C1 C2 -116.5(2) . . . . ?
N2 N1 C1 C6 57.7(3) . . . . ?
N2 N1 C14 C9 -60.0(3) . . . . ?
N2 N1 C14 C13 117.5(2) . . . . ?
N3 N4 C32 C33 -175.30(19) . . . . ?
N3 N4 C32 C34 2.9(3) . . . . ?
N3 C18 C19 C20 176.8(2) . . . . ?
N3 C18 C23 C22 -174.6(2) . . . . ?
N3 C18 C23 C24 9.9(4) . . . . ?
N4 N3 C18 C19 -118.0(2) . . . . ?
N4 N3 C18 C23 59.5(3) . . . . ?
N4 N3 C31 C26 -66.1(3) . . . . ?
N4 N3 C31 C30 110.3(2) . . . . ?
C1 N1 N2 Cu1 -62.79(19) . . . . ?
C1 N1 N2 C15 102.9(2) . . . . ?
C1 N1 C14 C9 62.5(3) . . . . ?
C1 N1 C14 C13 -120.0(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C7 Cu1 -55.6(2) . . . . ?
C1 C6 C7 C8 26.4(4) . . . . ?
C2 C1 C6 C5 5.1(3) . . . . ?
C2 C1 C6 C7 -175.3(2) . . . . ?
C2 C3 C4 C5 3.2(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 -2.8(3) . . . . ?
C4 C5 C6 C7 177.5(2) . . . . ?
C5 C6 C7 Cu1 124.10(18) . . . . ?
C5 C6 C7 C8 -153.9(2) . . . . ?
C6 C1 C2 C3 -3.2(4) . . . . ?
C6 C7 C8 Cu1 -97.8(2) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C7 C8 C9 C10 152.2(2) . . . . ?
C7 C8 C9 C14 -27.9(4) . . . . ?
C8 C9 C10 C11 -177.4(2) . . . . ?
C8 C9 C14 N1 -5.7(3) . . . . ?
C8 C9 C14 C13 176.8(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C9 C14 N1 174.14(19) . . . . ?
C10 C9 C14 C13 -3.3(3) . . . . ?
C10 C11 C12 C13 -2.3(4) . . . . ?
C11 C12 C13 C14 1.8(4) . . . . ?
C12 C13 C14 N1 -176.5(2) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
C14 N1 N2 Cu1 63.2(2) . . . . ?
C14 N1 N2 C15 -131.2(2) . . . . ?
C14 N1 C1 C2 119.9(2) . . . . ?
C14 N1 C1 C6 -65.8(3) . . . . ?
C14 C9 C10 C11 2.7(3) . . . . ?
C18 N3 N4 Cu1 -74.18(19) . . . . ?
C18 N3 N4 C32 102.9(2) . . . . ?
C18 N3 C31 C26 57.9(3) . . . . ?
C18 N3 C31 C30 -125.7(2) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C18 C23 C24 Cu1 -47.5(3) . . . . ?
C18 C23 C24 C25 31.5(4) . . . . ?
C19 C18 C23 C22 2.8(3) . . . . ?
C19 C18 C23 C24 -172.7(2) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C18 -3.1(4) . . . . ?
C21 C22 C23 C24 172.7(2) . . . . ?
C22 C23 C24 Cu1 136.95(19) . . . . ?
C22 C23 C24 C25 -144.0(2) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
C23 C24 C25 Cu1 -101.1(2) . . . . ?
C23 C24 C25 C26 -7.5(4) . . . . ?
C24 C25 C26 C27 155.6(2) . . . . ?
C24 C25 C26 C31 -26.7(4) . . . . ?
C25 C26 C27 C28 177.8(2) . . . . ?
C25 C26 C31 N3 -0.7(3) . . . . ?
C25 C26 C31 C30 -177.0(2) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C26 C31 N3 177.0(2) . . . . ?
C27 C26 C31 C30 0.8(3) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 N3 -177.0(2) . . . . ?
C29 C30 C31 C26 -0.5(3) . . . . ?
C31 N3 N4 Cu1 53.79(19) . . . . ?
C31 N3 N4 C32 -129.1(2) . . . . ?
C31 N3 C18 C19 117.1(2) . . . . ?
C31 N3 C18 C23 -65.4(3) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
O1 S1 C35 F1 176.22(16) . . . . ?
O1 S1 C35 F2 -63.04(19) . . . . ?
O1 S1 C35 F3 57.20(18) . . . . ?
O2 S1 C35 F1 55.74(19) . . . . ?
O2 S1 C35 F2 176.49(18) . . . . ?
O2 S1 C35 F3 -63.3(2) . . . . ?
O3 S1 C35 F1 -64.64(18) . . . . ?
O3 S1 C35 F2 56.11(19) . . . . ?
O3 S1 C35 F3 176.34(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'





#===END OF ALL DATA 


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_rd1619
_database_code_depnum_ccdc_archive 'CCDC 2338470'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 N4'
_chemical_formula_sum            'C30 H22 N4'
_chemical_formula_weight         438.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.1577(4)
_cell_length_b                   11.1480(4)
_cell_length_c                   11.4751(4)
_cell_angle_alpha                100.479(2)
_cell_angle_beta                 113.912(2)
_cell_angle_gamma                98.710(2)
_cell_volume                     1130.84(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0410 before and 0.0376 after correction.
The Ratio of minimum to maximum transmission is 0.9391.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            60824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.709
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph curved graphite'
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4765
_reflns_number_total             5741
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.033
_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)+(0.0407P)²+0.5113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N1 N 1.00107(10) 0.13472(8) 0.30177(9) 0.01492(18) Uani 1 1 d . . . . .
N2 N 1.04823(10) 0.06473(8) 0.39079(9) 0.01491(18) Uani 1 1 d . . . . .
C1 C 1.10105(12) 0.16516(9) 0.24675(11) 0.0149(2) Uani 1 1 d . . . . .
C2 C 1.25364(12) 0.19445(10) 0.32513(11) 0.0174(2) Uani 1 1 d . . . . .
H2 H 1.291987 0.200083 0.416992 0.021 Uiso 1 1 calc R U . . .
C3 C 1.35015(13) 0.21549(10) 0.26885(12) 0.0199(2) Uani 1 1 d . . . . .
H3 H 1.454634 0.236246 0.322352 0.024 Uiso 1 1 calc R U . . .
C4 C 1.29365(14) 0.20612(11) 0.13428(12) 0.0221(2) Uani 1 1 d . . . . .
H4 H 1.359426 0.218731 0.095326 0.026 Uiso 1 1 calc R U . . .
C5 C 1.14149(14) 0.17841(11) 0.05697(12) 0.0213(2) Uani 1 1 d . . . . .
H5 H 1.104106 0.172514 -0.034892 0.026 Uiso 1 1 calc R U . . .
C6 C 1.04120(13) 0.15884(10) 0.11120(11) 0.0169(2) Uani 1 1 d . . . . .
C7 C 0.88126(13) 0.13114(10) 0.02578(11) 0.0202(2) Uani 1 1 d . . . . .
H7 H 0.848279 0.088719 -0.064553 0.024 Uiso 1 1 calc R U . . .
C8 C 0.77586(13) 0.15886(11) 0.06055(11) 0.0209(2) Uani 1 1 d . . . . .
H8 H 0.676312 0.131406 -0.007125 0.025 Uiso 1 1 calc R U . . .
C9 C 0.79762(12) 0.22681(10) 0.19146(11) 0.0176(2) Uani 1 1 d . . . . .
C10 C 0.70549(13) 0.30655(12) 0.20054(13) 0.0229(2) Uani 1 1 d . . . . .
H10 H 0.625709 0.310192 0.121949 0.028 Uiso 1 1 calc R U . . .
C11 C 0.72837(14) 0.37992(12) 0.32142(13) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.664084 0.432491 0.325457 0.029 Uiso 1 1 calc R U . . .
C12 C 0.84578(13) 0.37637(11) 0.43691(12) 0.0218(2) Uani 1 1 d . . . . .
H12 H 0.862878 0.427693 0.519924 0.026 Uiso 1 1 calc R U . . .
C13 C 0.93787(12) 0.29807(10) 0.43103(11) 0.0178(2) Uani 1 1 d . . . . .
H13 H 1.019034 0.296812 0.509923 0.021 Uiso 1 1 calc R U . . .
C14 C 0.91175(11) 0.22101(10) 0.30951(11) 0.0151(2) Uani 1 1 d . . . . .
C15 C 0.97566(12) 0.04029(10) 0.45707(10) 0.0152(2) Uani 1 1 d . . . . .
H15 H 0.893101 0.074145 0.449620 0.018 Uiso 1 1 calc R U . . .
N3 N 0.57644(10) 0.33990(9) 0.68270(10) 0.0185(2) Uani 1 1 d . . . . .
N4 N 0.49235(10) 0.40452(8) 0.60353(9) 0.01504(18) Uani 1 1 d . . . . .
C16 C 0.50208(12) 0.26641(10) 0.73743(11) 0.0164(2) Uani 1 1 d . . . . .
C17 C 0.42169(13) 0.31842(11) 0.79761(12) 0.0208(2) Uani 1 1 d . . . . .
H17 H 0.422828 0.405177 0.808534 0.025 Uiso 1 1 calc R U . . .
C18 C 0.33980(13) 0.24370(12) 0.84173(12) 0.0230(2) Uani 1 1 d . . . . .
H18 H 0.285232 0.279556 0.883017 0.028 Uiso 1 1 calc R U . . .
C19 C 0.33731(13) 0.11650(11) 0.82574(12) 0.0220(2) Uani 1 1 d . . . . .
H19 H 0.280588 0.065219 0.855259 0.026 Uiso 1 1 calc R U . . .
C20 C 0.41794(13) 0.06538(11) 0.76660(11) 0.0203(2) Uani 1 1 d . . . . .
H20 H 0.415631 -0.021582 0.755646 0.024 Uiso 1 1 calc R U . . .
C21 C 0.50346(12) 0.13888(10) 0.72216(11) 0.0169(2) Uani 1 1 d . . . . .
C22 C 0.58697(13) 0.07917(10) 0.66141(11) 0.0198(2) Uani 1 1 d . . . . .
H22 H 0.548097 -0.008811 0.620740 0.024 Uiso 1 1 calc R U . . .
C23 C 0.71115(13) 0.13139(11) 0.65505(11) 0.0195(2) Uani 1 1 d . . . . .
H23 H 0.747227 0.076639 0.608310 0.023 Uiso 1 1 calc R U . . .
C24 C 0.79726(12) 0.26279(10) 0.71175(11) 0.0166(2) Uani 1 1 d . . . . .
C25 C 0.95110(13) 0.29095(11) 0.75137(12) 0.0208(2) Uani 1 1 d . . . . .
H25 H 0.996112 0.224957 0.735817 0.025 Uiso 1 1 calc R U . . .
C26 C 1.03838(13) 0.41306(12) 0.81266(13) 0.0240(3) Uani 1 1 d . . . . .
H26 H 1.142010 0.430351 0.837314 0.029 Uiso 1 1 calc R U . . .
C27 C 0.97491(13) 0.51044(11) 0.83823(12) 0.0231(2) Uani 1 1 d . . . . .
H27 H 1.035451 0.593766 0.883108 0.028 Uiso 1 1 calc R U . . .
C28 C 0.82302(13) 0.48549(10) 0.79802(11) 0.0192(2) Uani 1 1 d . . . . .
H28 H 0.779193 0.551919 0.815055 0.023 Uiso 1 1 calc R U . . .
C29 C 0.73422(12) 0.36310(10) 0.73258(11) 0.0155(2) Uani 1 1 d . . . . .
C30 C 0.54792(12) 0.47066(10) 0.54520(10) 0.0154(2) Uani 1 1 d . . . . .
H30 H 0.648891 0.480252 0.561451 0.019 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
N1 N2 1.3741(12) . ?
N1 C1 1.4278(13) . ?
N1 C14 1.4335(14) . ?
N2 C15 1.2904(13) . ?
C1 C2 1.3885(15) . ?
C1 C6 1.4052(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3899(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3891(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3840(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.4031(15) . ?
C6 C7 1.4637(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.3426(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.4647(16) . ?
C9 C10 1.4051(16) . ?
C9 C14 1.4017(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3840(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3900(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3852(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3957(16) . ?
C15 C15 1.444(2) 2_756 ?
C15 H15 0.9500 . ?
N3 N4 1.3672(12) . ?
N3 C16 1.4214(13) . ?
N3 C29 1.4283(14) . ?
N4 C30 1.2924(13) . ?
C16 C17 1.3910(16) . ?
C16 C21 1.4034(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3883(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3913(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.3810(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.4078(15) . ?
C21 C22 1.4596(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3427(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.4622(16) . ?
C24 C25 1.4038(16) . ?
C24 C29 1.4006(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3836(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.3892(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3845(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3945(16) . ?
C30 C30 1.440(2) 2_666 ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 113.37(8) . . ?
N2 N1 C14 123.22(8) . . ?
C1 N1 C14 116.59(8) . . ?
C15 N2 N1 119.95(9) . . ?
C2 C1 N1 120.15(9) . . ?
C2 C1 C6 121.35(10) . . ?
C6 C1 N1 118.44(10) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.83(10) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.92(11) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.98(10) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.50(11) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 123.08(10) . . ?
C5 C6 C1 117.38(10) . . ?
C5 C6 C7 119.53(10) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 C6 127.40(11) . . ?
C8 C7 H7 116.3 . . ?
C7 C8 H8 116.5 . . ?
C7 C8 C9 127.09(11) . . ?
C9 C8 H8 116.5 . . ?
C10 C9 C8 119.20(10) . . ?
C14 C9 C8 122.90(10) . . ?
C14 C9 C10 117.83(11) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.47(11) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.73(11) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.05(11) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.18(11) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 N1 118.24(10) . . ?
C13 C14 N1 121.13(10) . . ?
C13 C14 C9 120.62(10) . . ?
N2 C15 C15 117.67(12) . 2_756 ?
N2 C15 H15 121.2 . . ?
C15 C15 H15 121.2 2_756 . ?
N4 N3 C16 114.88(9) . . ?
N4 N3 C29 123.85(8) . . ?
C16 N3 C29 119.89(9) . . ?
C30 N4 N3 119.74(9) . . ?
C17 C16 N3 120.27(10) . . ?
C17 C16 C21 120.77(10) . . ?
C21 C16 N3 118.84(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.07(11) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.27(11) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.48(10) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.66(11) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 117.73(10) . . ?
C16 C21 C22 123.39(10) . . ?
C20 C21 C22 118.88(10) . . ?
C21 C22 H22 115.5 . . ?
C23 C22 C21 128.96(10) . . ?
C23 C22 H22 115.5 . . ?
C22 C23 H23 116.2 . . ?
C22 C23 C24 127.51(10) . . ?
C24 C23 H23 116.2 . . ?
C25 C24 C23 119.25(10) . . ?
C29 C24 C23 123.00(10) . . ?
C29 C24 C25 117.72(10) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.22(11) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.19(11) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.69(11) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.16(10) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 N3 119.36(10) . . ?
C28 C29 N3 119.72(10) . . ?
C28 C29 C24 120.89(10) . . ?
N4 C30 C30 117.94(12) . 2_666 ?
N4 C30 H30 121.0 . . ?
C30 C30 H30 121.0 2_666 . ?

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
N1 N2 C15 C15 176.12(11) . . . 2_756 ?
N1 C1 C2 C3 175.58(10) . . . . ?
N1 C1 C6 C5 -174.58(9) . . . . ?
N1 C1 C6 C7 4.42(15) . . . . ?
N2 N1 C1 C2 -37.79(13) . . . . ?
N2 N1 C1 C6 139.26(10) . . . . ?
N2 N1 C14 C9 -140.36(10) . . . . ?
N2 N1 C14 C13 40.07(14) . . . . ?
C1 N1 N2 C15 173.70(9) . . . . ?
C1 N1 C14 C9 70.53(12) . . . . ?
C1 N1 C14 C13 -109.03(11) . . . . ?
C1 C2 C3 C4 -0.54(16) . . . . ?
C1 C6 C7 C8 30.31(18) . . . . ?
C2 C1 C6 C5 2.44(15) . . . . ?
C2 C1 C6 C7 -178.57(10) . . . . ?
C2 C3 C4 C5 1.32(17) . . . . ?
C3 C4 C5 C6 -0.21(17) . . . . ?
C4 C5 C6 C1 -1.64(16) . . . . ?
C4 C5 C6 C7 179.33(10) . . . . ?
C5 C6 C7 C8 -150.71(12) . . . . ?
C6 C1 C2 C3 -1.39(16) . . . . ?
C6 C7 C8 C9 2.05(19) . . . . ?
C7 C8 C9 C10 145.10(12) . . . . ?
C7 C8 C9 C14 -31.65(17) . . . . ?
C8 C9 C10 C11 -175.18(10) . . . . ?
C8 C9 C14 N1 -6.63(15) . . . . ?
C8 C9 C14 C13 172.94(10) . . . . ?
C9 C10 C11 C12 0.72(17) . . . . ?
C10 C9 C14 N1 176.58(9) . . . . ?
C10 C9 C14 C13 -3.85(15) . . . . ?
C10 C11 C12 C13 -1.09(17) . . . . ?
C11 C12 C13 C14 -1.03(17) . . . . ?
C12 C13 C14 N1 -176.88(10) . . . . ?
C12 C13 C14 C9 3.56(16) . . . . ?
C14 N1 N2 C15 23.72(15) . . . . ?
C14 N1 C1 C2 114.31(11) . . . . ?
C14 N1 C1 C6 -68.64(12) . . . . ?
C14 C9 C10 C11 1.73(16) . . . . ?
N3 N4 C30 C30 175.33(12) . . . 2_666 ?
N3 C16 C17 C18 174.99(11) . . . . ?
N3 C16 C21 C20 -174.37(10) . . . . ?
N3 C16 C21 C22 4.80(16) . . . . ?
N4 N3 C16 C17 -47.92(14) . . . . ?
N4 N3 C16 C21 128.08(11) . . . . ?
N4 N3 C29 C24 -126.65(11) . . . . ?
N4 N3 C29 C28 51.60(15) . . . . ?
C16 N3 N4 C30 -177.58(10) . . . . ?
C16 N3 C29 C24 67.48(14) . . . . ?
C16 N3 C29 C28 -114.27(12) . . . . ?
C16 C17 C18 C19 -0.17(18) . . . . ?
C16 C21 C22 C23 27.10(19) . . . . ?
C17 C16 C21 C20 1.61(16) . . . . ?
C17 C16 C21 C22 -179.22(11) . . . . ?
C17 C18 C19 C20 0.53(18) . . . . ?
C18 C19 C20 C21 0.20(17) . . . . ?
C19 C20 C21 C16 -1.25(16) . . . . ?
C19 C20 C21 C22 179.54(11) . . . . ?
C20 C21 C22 C23 -153.74(12) . . . . ?
C21 C16 C17 C18 -0.93(17) . . . . ?
C21 C22 C23 C24 1.9(2) . . . . ?
C22 C23 C24 C25 150.19(12) . . . . ?
C22 C23 C24 C29 -27.80(18) . . . . ?
C23 C24 C25 C26 -176.12(11) . . . . ?
C23 C24 C29 N3 -7.72(16) . . . . ?
C23 C24 C29 C28 174.05(10) . . . . ?
C24 C25 C26 C27 1.10(18) . . . . ?
C25 C24 C29 N3 174.27(10) . . . . ?
C25 C24 C29 C28 -3.96(16) . . . . ?
C25 C26 C27 C28 -2.22(18) . . . . ?
C26 C27 C28 C29 0.24(17) . . . . ?
C27 C28 C29 N3 -175.30(10) . . . . ?
C27 C28 C29 C24 2.92(17) . . . . ?
C29 N3 N4 C30 15.91(16) . . . . ?
C29 N3 C16 C17 119.17(12) . . . . ?
C29 N3 C16 C21 -64.83(14) . . . . ?
C29 C24 C25 C26 1.97(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane, chloroform'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_rodo180915a
_database_code_depnum_ccdc_archive 'CCDC 2338474'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Cu N4 O2'
_chemical_formula_sum            'C38 H34 Cu N4 O2'
_chemical_formula_weight         642.23
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Cu O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   10.66630(10)
_cell_length_b                   39.1923(5)
_cell_length_c                   15.0354(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6285.35(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19990
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.5380
_cell_measurement_theta_min      4.4810
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -15 4 0.1023
1 7 -9 0.1236
-5 -14 5 0.1003
1 15 8 0.1377
5 17 -3 0.1158
-3 -21 -3 0.0874
-1 -17 -7 0.0972
6 -5 5 0.1136
4 2 -8 0.1187
-6 5 -5 0.1145
-3 5 -9 0.1263
0 -3 10 0.1655
0 -25 0 0.0452
-1 25 2 0.0623
1 24 -3 0.0577
4 19 4 0.0911
-5 7 5 0.1103
-5 17 -3 0.0957
-1 25 -1 0.0536
-3 23 2 0.0722
0 25 1 0.0598
0 25 2 0.0613
2 23 2 0.0727

_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.105
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9921 -15.0005 4.0093 0.2257 0.9915 -0.0526
1.0049 6.9810 -9.0003 -0.1039 -0.3694 0.8942
-5.0045 -13.9664 5.0037 -0.6070 0.1076 -0.8409
1.0018 14.9937 7.9893 0.8174 -0.1237 -0.5951
5.0048 16.9663 -3.0061 0.7692 -0.1387 0.6722
-3.0048 -20.9766 -2.9887 -0.9450 0.2629 -0.0098
-1.0028 -16.9910 -6.9886 -0.8278 0.2101 0.4997
5.9946 -5.0107 5.0038 0.6192 0.8164 -0.0398
4.0020 1.9759 -7.9964 0.0775 0.0695 1.0001
-5.9946 5.0107 -5.0038 -0.6192 -0.8164 0.0398
-2.9943 4.9961 -9.0010 -0.5165 -0.6642 0.6069
-0.0043 -2.9864 9.9982 0.3404 0.3692 -0.9004
-0.0081 -24.9802 0.0139 -0.6537 0.7289 -0.0790
-0.9922 24.9858 1.9849 0.6473 -0.7608 -0.1694
1.0085 23.9743 -3.0118 0.5919 -0.6960 0.4134
4.0035 18.9759 3.9899 1.0246 -0.0881 -0.0154
-4.9977 7.0170 4.9920 -0.0579 -0.5047 -0.7746
-4.9918 17.0001 -3.0107 -0.1316 -1.0216 -0.0302
-0.9912 24.9825 -1.0140 0.5217 -0.8453 0.0978
-2.9922 22.9942 1.9851 0.4149 -0.8791 -0.3163
0.0078 24.9813 0.9857 0.6955 -0.7007 -0.0101
0.0074 24.9825 1.9854 0.7374 -0.6725 -0.0992
2.0061 22.9773 1.9874 0.8653 -0.4377 0.0350

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.634
_diffrn_reflns_theta_min         4.513
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -16.00   1.00    1.60    --  -40.61 -38.00 120.00   98
  2  ω   -104.00 -17.00   1.00    1.60    --  -40.61 -38.00-150.00   87
  3  ω   -110.00 -68.00   1.00    1.60    --  -40.61-147.00 -72.00   42
  4  ω      1.00  60.00   1.00    1.60    --   40.61 -99.00   0.00   59
  5  ω     41.00  95.00   1.00    1.60    --   40.61-125.00-180.00   54
  6  ω     56.00 178.00   1.00    6.00    --  107.07  15.00-180.00  122
  7  ω     97.00 178.00   1.00    6.00    --  107.07  30.00  60.00   81
  8  ω     53.00 123.00   1.00    6.00    --  107.07 -45.00-120.00   70
  9  ω     37.00 110.00   1.00    6.00    --  107.07 -94.00  30.00   73
 10  ω     68.00 109.00   1.00    6.00    --  107.07-125.00 -90.00   41
 11  ω     25.00 105.00   1.00    6.00    --  107.07 -94.00 -60.00   80
 12  ω     46.00 109.00   1.00    6.00    --  107.07-125.00-180.00   63
 13  ω     36.00 129.00   1.00    6.00    --  107.07 -45.00 120.00   93
 14  ω     46.00 106.00   1.00    6.00    --  107.07 -45.00   0.00   60
 15  ω    -43.00 -13.00   1.00    1.60    --  -40.86 -57.00  30.00   30
 16  ω   -114.00 -89.00   1.00    1.60    --  -40.86-147.00 -72.00   25
 17  ω    -61.00  10.00   1.00    1.60    --  -40.86  57.00 -60.00   71
 18  ω    -74.00  24.00   1.00    1.60    --  -40.86  19.00-120.00   98
 19  ω      7.00  32.00   1.00    1.60    --   42.00  86.00  55.24   25
 20  ω      6.00  31.00   1.00    1.60    --   42.00  88.00 173.80   25
 21  ω     11.00  37.00   1.00    1.60    --   46.00  84.00 -53.03   26
 22  ω     17.00  44.00   1.00    1.60    --   50.00  79.00-111.08   27
 23  ω     17.00  42.00   1.00    1.60    --   50.00  80.00 131.13   25
 24  ω     25.00  50.00   1.00    1.60    --   58.00  77.00  -3.98   25
 25  ω     27.00  61.00   1.00    1.60    --   58.00  77.00 -62.64   34
 26  ω     30.00  63.00   1.00    1.60    --   62.00  74.00 121.22   33
 27  ω     35.00  61.00   1.00    1.60    --   62.00  75.00  76.61   26
 28  ω     33.00  60.00   1.00    1.60    --   66.00  77.00 169.04   27
 29  ω     76.00 102.00   1.00    1.60    --   66.00  77.00 169.04   26
 30  ω     34.00  96.00   1.00    1.60    --   66.00  75.00  46.31   62
 31  ω     40.00  66.00   1.00    1.60    --   70.00  76.00-166.72   26
 32  ω     39.00  73.00   1.00    1.60    --   70.00  77.00  12.58   34
 33  ω    105.00 145.00   1.00    6.00    --   74.00  77.00-133.08   40
 34  ω     41.00  72.00   1.00    6.00    --   74.00  77.00-133.08   31
 35  ω     45.00  81.00   1.00    6.00    --   78.00  77.00 -40.14   36
 36  ω    133.00 175.00   1.00    6.00    --  107.07  77.00   0.00   42
 37  ω     74.00 146.00   1.00    6.00    --  107.07  77.00 -30.00   72
 38  ω     76.00 116.00   1.00    6.00    --  107.07  77.00   0.00   40
 39  ω     74.00 101.00   1.00    6.00    --  107.07  77.00  90.00   27
 40  ω    145.00 171.00   1.00    6.00    --  107.07  61.00  90.00   26
 41  ω    135.00 160.00   1.00    6.00    --  107.07  77.00 120.00   25
 42  ω     80.00 107.00   1.00    6.00    --  107.07  61.00  90.00   27
 43  ω     74.00 100.00   1.00    6.00    --  107.07  77.00  30.00   26
 44  ω    153.00 178.00   1.00    6.00    --  107.07  77.00  30.00   25
 45  ω     75.00 101.00   1.00    6.00    --  107.07  77.00 120.00   26
 46  ω     79.00 104.00   1.00    6.00    --  107.07  61.00-120.00   25
 47  ω    113.00 162.00   1.00    6.00    --  107.07  77.00-150.00   49
 48  ω     82.00 108.00   1.00    6.00    --  107.07  61.00-180.00   26
 49  ω     74.00  99.00   1.00    6.00    --  107.07  77.00-150.00   25
 50  ω     78.00 106.00   1.00    6.00    --  107.07  77.00-180.00   28
 51  ω     74.00  99.00   1.00    6.00    --  107.07  77.00  60.00   25
 52  ω     74.00 152.00   1.00    6.00    --  107.07  77.00 -90.00   78
 53  ω    107.00 146.00   1.00    6.00    --  107.07  77.00 -60.00   39
 54  ω     74.00 103.00   1.00    6.00    --  107.07  77.00 -60.00   29
 55  ω    147.00 176.00   1.00    6.00    --  107.07  77.00 150.00   29
 56  ω    135.00 161.00   1.00    6.00    --  107.07  61.00-180.00   26
 57  ω    153.00 178.00   1.00    6.00    --  107.07  77.00-120.00   25
 58  ω     76.00 141.00   1.00    6.00    --  107.07  77.00-120.00   65
 59  ω     74.00  99.00   1.00    6.00    --  107.07  77.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0901786000
_diffrn_orient_matrix_UB_12      0.0261609000
_diffrn_orient_matrix_UB_13      0.0419023000
_diffrn_orient_matrix_UB_21      0.0882053000
_diffrn_orient_matrix_UB_22      -0.0291914000
_diffrn_orient_matrix_UB_23      0.0282451000
_diffrn_orient_matrix_UB_31      0.0703215000
_diffrn_orient_matrix_UB_32      0.0030898000
_diffrn_orient_matrix_UB_33      -0.0891064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                3151
_reflns_number_total             3152
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.079
_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)+(0.0281P)²+10.4509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_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
Cu1 Cu 0.750000 0.750000 0.51399(3) 0.01693(11) Uani 1 2 d S T P . .
O1 O 0.92502(13) 0.74284(4) 0.52060(14) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.72020(15) 0.69963(4) 0.50500(14) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.59516(15) 0.68649(5) 0.50007(14) 0.0187(4) Uani 1 1 d . . . . .
C1 C 1.1273(2) 0.72064(6) 0.5066(2) 0.0314(5) Uani 1 1 d . . . . .
H1A H 1.148581 0.736944 0.459513 0.047 Uiso 1 1 calc R U . . .
H1B H 1.168928 0.698813 0.494749 0.047 Uiso 1 1 calc R U . . .
H1C H 1.155497 0.729576 0.564089 0.047 Uiso 1 1 calc R U . . .
C2 C 0.98730(18) 0.71540(6) 0.50873(16) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.9365(2) 0.68339(6) 0.49772(18) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.993260 0.664907 0.490627 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8067(2) 0.67567(6) 0.49607(15) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.7694(2) 0.63907(6) 0.4833(2) 0.0328(6) Uani 1 1 d . . . . .
H5A H 0.716563 0.631781 0.533183 0.049 Uiso 1 1 calc R U . . .
H5B H 0.844699 0.624786 0.480901 0.049 Uiso 1 1 calc R U . . .
H5C H 0.722471 0.636741 0.427616 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5325(2) 0.68652(6) 0.58398(16) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.5901(2) 0.70144(6) 0.65786(17) 0.0250(5) Uani 1 1 d . . . . .
H7 H 0.668641 0.712490 0.650457 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5357(3) 0.70059(7) 0.74193(18) 0.0326(6) Uani 1 1 d . . . . .
H8 H 0.577310 0.710918 0.790879 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4214(2) 0.68479(8) 0.7544(2) 0.0378(7) Uani 1 1 d . . . . .
H9 H 0.381968 0.684767 0.811066 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3663(3) 0.66914(7) 0.6830(2) 0.0346(6) Uani 1 1 d . . . . .
H10 H 0.288340 0.657933 0.691813 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4187(2) 0.66875(6) 0.59748(18) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.3558(2) 0.64794(6) 0.5309(2) 0.0323(6) Uani 1 1 d . . . . .
H12 H 0.307719 0.629368 0.552890 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3574(2) 0.65171(7) 0.4430(2) 0.0326(6) Uani 1 1 d . . . . .
H13 H 0.309286 0.635663 0.410151 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4235(2) 0.67735(6) 0.39059(18) 0.0255(5) Uani 1 1 d . . . . .
C15 C 0.3753(3) 0.68425(8) 0.3058(2) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.297690 0.674189 0.289443 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4348(3) 0.70481(9) 0.2454(2) 0.0406(7) Uani 1 1 d . . . . .
H16 H 0.398165 0.709472 0.189139 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5501(3) 0.71866(7) 0.2688(2) 0.0355(6) Uani 1 1 d . . . . .
H17 H 0.594885 0.732222 0.227245 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5999(3) 0.71280(6) 0.35233(16) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.679089 0.722416 0.366834 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5375(2) 0.69315(6) 0.41611(16) 0.0205(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8903(14) 14_665 ?
Cu1 O1 1.8903(14) . ?
Cu1 N1 2.0041(16) 14_665 ?
Cu1 N1 2.0041(16) . ?
O1 C2 1.277(3) . ?
N1 N2 1.432(2) . ?
N1 C4 1.323(3) . ?
N2 C6 1.428(3) . ?
N2 C19 1.428(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.508(3) . ?
C2 C3 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(3) . ?
C4 C5 1.501(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.397(4) . ?
C6 C11 1.414(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(4) . ?
C11 C12 1.455(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.330(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.459(4) . ?
C14 C15 1.400(4) . ?
C14 C19 1.418(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(3) . ?

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
O1 Cu1 O1 173.98(13) 14_665 . ?
O1 Cu1 N1 90.80(6) . . ?
O1 Cu1 N1 90.81(6) 14_665 14_665 ?
O1 Cu1 N1 89.60(6) 14_665 . ?
O1 Cu1 N1 89.60(6) . 14_665 ?
N1 Cu1 N1 172.26(12) 14_665 . ?
C2 O1 Cu1 129.16(14) . . ?
N2 N1 Cu1 120.37(12) . . ?
C4 N1 Cu1 126.54(14) . . ?
C4 N1 N2 112.89(17) . . ?
C6 N2 N1 112.96(19) . . ?
C6 N2 C19 125.40(17) . . ?
C19 N2 N1 112.41(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 113.80(19) . . ?
O1 C2 C3 125.44(19) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 H3 117.2 . . ?
C2 C3 C4 125.5(2) . . ?
C4 C3 H3 117.2 . . ?
N1 C4 C3 121.9(2) . . ?
N1 C4 C5 120.43(19) . . ?
C3 C4 C5 117.72(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 119.8(2) . . ?
C7 C6 C11 118.0(2) . . ?
C11 C6 N2 121.9(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 118.2 . . ?
C9 C10 C11 123.6(2) . . ?
C11 C10 H10 118.2 . . ?
C6 C11 C12 124.9(2) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C12 117.0(2) . . ?
C11 C12 H12 116.0 . . ?
C13 C12 C11 128.0(2) . . ?
C13 C12 H12 116.0 . . ?
C12 C13 H13 115.9 . . ?
C12 C13 C14 128.3(2) . . ?
C14 C13 H13 115.9 . . ?
C15 C14 C13 116.6(2) . . ?
C15 C14 C19 118.5(3) . . ?
C19 C14 C13 124.7(2) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.2(3) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(3) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 N2 121.9(2) . . ?
C18 C19 N2 120.1(2) . . ?
C18 C19 C14 117.6(2) . . ?

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
Cu1 O1 C2 C1 171.65(19) . . . . ?
Cu1 O1 C2 C3 -7.8(4) . . . . ?
Cu1 N1 N2 C6 -76.7(2) . . . . ?
Cu1 N1 N2 C19 72.1(2) . . . . ?
Cu1 N1 C4 C3 4.3(3) . . . . ?
Cu1 N1 C4 C5 -175.41(19) . . . . ?
O1 C2 C3 C4 1.2(4) . . . . ?
N1 Cu1 O1 C2 9.1(2) . . . . ?
N1 Cu1 O1 C2 -163.2(2) 14_665 . . . ?
N1 N2 C6 C7 5.8(3) . . . . ?
N1 N2 C6 C11 -167.53(19) . . . . ?
N1 N2 C19 C14 168.45(19) . . . . ?
N1 N2 C19 C18 -4.5(3) . . . . ?
N2 N1 C4 C3 179.1(2) . . . . ?
N2 N1 C4 C5 -0.6(3) . . . . ?
N2 C6 C7 C8 -176.7(2) . . . . ?
N2 C6 C11 C10 177.6(2) . . . . ?
N2 C6 C11 C12 2.3(3) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 N1 0.3(4) . . . . ?
C2 C3 C4 C5 -180.0(3) . . . . ?
C4 N1 N2 C6 108.2(2) . . . . ?
C4 N1 N2 C19 -103.0(2) . . . . ?
C6 N2 C19 C14 -47.4(3) . . . . ?
C6 N2 C19 C18 139.7(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 C11 C12 C13 -29.7(4) . . . . ?
C7 C6 C11 C10 4.2(3) . . . . ?
C7 C6 C11 C12 -171.2(2) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C6 -2.2(4) . . . . ?
C9 C10 C11 C12 173.5(2) . . . . ?
C10 C11 C12 C13 154.9(3) . . . . ?
C11 C6 C7 C8 -3.1(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -156.6(3) . . . . ?
C12 C13 C14 C19 29.4(4) . . . . ?
C13 C14 C15 C16 -172.6(3) . . . . ?
C13 C14 C19 N2 -3.7(3) . . . . ?
C13 C14 C19 C18 169.4(2) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C15 C14 C19 N2 -177.7(2) . . . . ?
C15 C14 C19 C18 -4.6(3) . . . . ?
C15 C16 C17 C18 -2.6(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 N2 177.2(2) . . . . ?
C17 C18 C19 C14 4.0(4) . . . . ?
C19 N2 C6 C7 -138.2(2) . . . . ?
C19 N2 C6 C11 48.5(3) . . . . ?
C19 C14 C15 C16 1.8(4) . . . . ?

_olex2_date_sample_data_collection 2021-07-01
_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.751
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_rodo180531a
_database_code_depnum_ccdc_archive 'CCDC 2338476'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H32 Cu2 F6 N4 O8 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H36 Cl4 Cu2 F6 N4 O8 S2'
_chemical_formula_weight         1339.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu O S F'
_chemical_oxdiff_usercomment     'orange 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9485(3)
_cell_length_b                   17.6987(3)
_cell_length_c                   17.5363(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.3972(16)
_cell_angle_gamma                90
_cell_volume                     5227.53(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21079
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.3520
_cell_measurement_theta_min      2.5620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -19 -8 0.1400
-22 9 -1 0.1891
2 -24 -7 0.1597
11 -3 -23 0.0720
-6 -6 24 0.0866
-12 21 6 0.2340
6 8 -23 0.0994
13 -16 -14 0.1732
16 -17 -8 0.2207
19 5 -16 0.1237
14 15 -14 0.1183
-17 -10 16 0.1378
14 20 -1 0.1516
21 11 -4 0.1633
24 2 -5 0.2016
-16 -19 2 0.1461
6 14 19 0.1395
12 6 19 0.1576
17 -15 8 0.2619
0 -8 -23 0.1018
0 7 24 0.0966
5 0 24 0.1196
-1 -11 22 0.1317
-23 1 8 0.1766
-18 -16 6 0.1448
4 -19 -15 0.1358
-5 -12 -21 0.1074
-14 3 -18 0.1685
-5 2 -23 0.1206
-2 -4 -24 0.1020
-3 8 -23 0.1337
10 13 -20 0.1074
18 -1 -19 0.1211

_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.186
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.9735 -18.9647 -7.9959 -0.9012 -0.1745 0.4233
-21.9702 8.9926 -1.0136 -0.6418 -0.1263 -0.7538
2.0058 -23.9616 -6.9872 -0.4395 -0.0848 0.8968
11.0021 -2.9981 -22.9632 0.1772 -0.8807 0.4458
-6.0084 -5.9889 23.9660 -0.1594 0.9955 -0.0408
-11.9909 20.9697 5.9824 0.0074 0.0623 -0.9944
6.0074 7.9857 -22.9675 0.2052 -0.9718 -0.0326
12.9946 -15.9779 -13.9721 0.0667 -0.4188 0.8850
15.9863 -16.9774 -7.9778 0.2017 -0.1708 0.9500
18.9848 4.9861 -15.9680 0.6761 -0.6615 0.3008
13.9888 14.9715 -13.9748 0.6995 -0.6654 -0.1537
-16.9868 -9.9787 15.9698 -0.6988 0.7028 -0.0890
13.9785 19.9630 -0.9920 0.8911 -0.1897 -0.3910
20.9724 10.9754 -3.9828 0.9529 -0.2322 0.0755
23.9703 1.9891 -4.9786 0.8827 -0.1980 0.4497
-15.9766 -18.9640 1.9893 -0.9379 0.2201 0.3107
5.9758 13.9748 18.9779 0.6289 0.6458 -0.4524
11.9687 5.9859 18.9825 0.6953 0.7137 -0.0559
16.9729 -14.9814 8.0021 0.3943 0.4484 0.8204
0.0180 -7.9864 -22.9696 -0.3227 -0.8483 0.3909
-0.0186 6.9880 23.9684 0.3108 0.8959 -0.3619
4.9755 -0.0023 23.9723 0.3597 0.9551 -0.0201
-1.0131 -10.9824 21.9723 -0.0867 0.9595 0.2428
-22.9743 1.0057 7.9751 -0.7662 0.2937 -0.5470
-17.9772 -15.9683 5.9826 -0.9243 0.3534 0.1467
4.0082 -18.9701 -14.9762 -0.3286 -0.4406 0.8080
-4.9760 -11.9784 -20.9749 -0.5684 -0.7404 0.4148
-13.9680 3.0002 -17.9861 -0.5883 -0.7472 -0.2977
-4.9766 1.9990 -22.9738 -0.3139 -0.9314 -0.0533
-1.9791 -3.9922 -23.9700 -0.3265 -0.9212 0.2184
-2.9802 7.9886 -22.9732 -0.1251 -0.9779 -0.2173
9.9990 12.9762 -19.9694 0.4702 -0.8901 -0.1367
17.9892 -1.0037 -18.9641 0.5020 -0.7333 0.5007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.841
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     16.00 114.00   1.00   17.50  12.17  12.17 -20.00    --    98
  2  φ    261.00 345.00   1.00   17.50  12.17  12.17  20.00    --    84
  3  φ      0.00  53.00   1.00   17.50  40.00  12.17   0.00    --    53
  4  φ    120.00 240.00   1.00   17.50  40.00  12.17   0.00    --   120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0367564000
_diffrn_orient_matrix_UB_12      0.0192662000
_diffrn_orient_matrix_UB_13      0.0073770000
_diffrn_orient_matrix_UB_21      0.0006481000
_diffrn_orient_matrix_UB_22      -0.0079857000
_diffrn_orient_matrix_UB_23      0.0397068000
_diffrn_orient_matrix_UB_31      0.0205386000
_diffrn_orient_matrix_UB_32      -0.0342201000
_diffrn_orient_matrix_UB_33      -0.0051060000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10816
_reflns_number_total             12941
_reflns_odcompleteness_completeness 99.82
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         12941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+4.7100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42),
 C43(H43), C48(H48), C49(H49), C50(H50), C51(H51)
;
_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
Cu1 Cu 0.76566(2) 0.46270(2) 0.36051(2) 0.01193(6) Uani 1 1 d . . . . .
Cu2 Cu 0.70808(2) 0.44327(2) 0.10098(2) 0.01117(6) Uani 1 1 d . . . . .
S1 S 0.71391(3) 0.40986(3) 0.52587(3) 0.01267(9) Uani 1 1 d . . . . .
S2 S 0.80226(3) 0.40492(3) -0.06608(3) 0.01419(10) Uani 1 1 d . . . . .
F1 F 0.72328(8) 0.53510(7) 0.60660(8) 0.0291(3) Uani 1 1 d . . . . .
F2 F 0.60918(8) 0.48138(8) 0.59910(8) 0.0300(3) Uani 1 1 d . . . . .
F3 F 0.70754(9) 0.43500(7) 0.67214(7) 0.0292(3) Uani 1 1 d . . . . .
F4 F 0.89552(7) 0.48242(8) 0.03543(7) 0.0274(3) Uani 1 1 d . . . . .
F5 F 0.82936(9) 0.55007(7) -0.05105(9) 0.0368(3) Uani 1 1 d . . . . .
F6 F 0.92997(8) 0.48507(10) -0.07829(8) 0.0437(4) Uani 1 1 d . . . . .
O1 O 0.77414(8) 0.57821(7) 0.37272(7) 0.0148(3) Uani 1 1 d . . . . .
O2 O 0.69432(8) 0.45853(8) 0.45962(8) 0.0168(3) Uani 1 1 d . . . . .
O3 O 0.79757(8) 0.39721(8) 0.54434(8) 0.0181(3) Uani 1 1 d . . . . .
O4 O 0.66369(9) 0.34463(8) 0.52861(8) 0.0204(3) Uani 1 1 d . . . . .
O5 O 0.69975(8) 0.55275(7) 0.06210(7) 0.0126(3) Uani 1 1 d . . . . .
O6 O 0.74081(8) 0.41313(8) -0.01546(8) 0.0160(3) Uani 1 1 d . . . . .
O7 O 0.85164(9) 0.33974(9) -0.04978(9) 0.0279(4) Uani 1 1 d . . . . .
O8 O 0.77681(8) 0.41978(8) -0.14549(8) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.66858(9) 0.49655(8) 0.27954(8) 0.0103(3) Uani 1 1 d . . . . .
N2 N 0.62425(9) 0.44646(8) 0.23595(9) 0.0116(3) Uani 1 1 d . . . . .
N3 N 0.80524(9) 0.49079(8) 0.17058(8) 0.0101(3) Uani 1 1 d . . . . .
N4 N 0.84951(9) 0.44964(8) 0.22370(8) 0.0098(3) Uani 1 1 d . . . . .
C1 C 0.66590(11) 0.56988(10) 0.27056(10) 0.0117(3) Uani 1 1 d . . . . .
C2 C 0.72606(11) 0.61051(10) 0.32583(10) 0.0120(4) Uani 1 1 d . . . . .
C3 C 0.71765(11) 0.69130(10) 0.31040(11) 0.0138(4) Uani 1 1 d . . . . .
C4 C 0.65802(11) 0.69847(10) 0.24816(11) 0.0133(4) Uani 1 1 d . . . . .
C5 C 0.62459(11) 0.62849(10) 0.22038(10) 0.0126(4) Uani 1 1 d . . . . .
C6 C 0.57042(11) 0.63078(11) 0.15566(11) 0.0142(4) Uani 1 1 d . . . . .
H6 H 0.547786 0.585388 0.134160 0.017 Uiso 1 1 calc R U . . .
C7 C 0.54878(12) 0.70149(11) 0.12143(11) 0.0177(4) Uani 1 1 d . . . . .
H7 H 0.510853 0.702394 0.077263 0.021 Uiso 1 1 calc R U . . .
C8 C 0.58035(12) 0.76862(11) 0.14949(12) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.563896 0.814799 0.125062 0.023 Uiso 1 1 calc R U . . .
C9 C 0.63731(12) 0.76906(11) 0.21469(11) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.67782(13) 0.83262(11) 0.24910(12) 0.0205(4) Uani 1 1 d . . . . .
H10 H 0.664850 0.881608 0.229401 0.025 Uiso 1 1 calc R U . . .
C11 C 0.73545(13) 0.82506(11) 0.31030(12) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.761124 0.869013 0.332009 0.025 Uiso 1 1 calc R U . . .
C12 C 0.75749(12) 0.75360(11) 0.34177(11) 0.0173(4) Uani 1 1 d . . . . .
H12 H 0.798405 0.748775 0.383149 0.021 Uiso 1 1 calc R U . . .
C13 C 0.54779(11) 0.46186(10) 0.19461(11) 0.0118(4) Uani 1 1 d . . . . .
C14 C 0.48773(11) 0.49417(10) 0.23157(11) 0.0135(4) Uani 1 1 d . . . . .
H14 H 0.497039 0.507717 0.284220 0.016 Uiso 1 1 calc R U . . .
C15 C 0.41425(11) 0.50634(11) 0.19078(11) 0.0160(4) Uani 1 1 d . . . . .
H15 H 0.372809 0.528724 0.215305 0.019 Uiso 1 1 calc R U . . .
C16 C 0.40091(12) 0.48583(11) 0.11376(11) 0.0163(4) Uani 1 1 d . . . . .
H16 H 0.350545 0.494925 0.085746 0.020 Uiso 1 1 calc R U . . .
C17 C 0.46058(11) 0.45225(10) 0.07773(11) 0.0136(4) Uani 1 1 d . . . . .
H17 H 0.450676 0.438225 0.025248 0.016 Uiso 1 1 calc R U . . .
C18 C 0.53582(11) 0.43868(10) 0.11811(10) 0.0115(3) Uani 1 1 d . . . . .
C19 C 0.59621(11) 0.39757(10) 0.08041(10) 0.0115(3) Uani 1 1 d . . . . .
H19 H 0.5891(12) 0.3980(12) 0.0255(13) 0.013(5) Uiso 1 1 d . . . . .
C20 C 0.64619(11) 0.34337(10) 0.11594(11) 0.0125(4) Uani 1 1 d . . . . .
H20 H 0.6705(13) 0.3096(12) 0.0840(13) 0.016(6) Uiso 1 1 d . . . . .
C21 C 0.64577(10) 0.31841(10) 0.19584(11) 0.0118(4) Uani 1 1 d . . . . .
C22 C 0.65451(11) 0.24168(11) 0.21381(11) 0.0151(4) Uani 1 1 d . . . . .
H22 H 0.662679 0.206508 0.174522 0.018 Uiso 1 1 calc R U . . .
C23 C 0.65141(12) 0.21624(11) 0.28816(12) 0.0175(4) Uani 1 1 d . . . . .
H23 H 0.657503 0.163927 0.299426 0.021 Uiso 1 1 calc R U . . .
C24 C 0.63948(12) 0.26677(11) 0.34619(12) 0.0174(4) Uani 1 1 d . . . . .
H24 H 0.638067 0.249069 0.397162 0.021 Uiso 1 1 calc R U . . .
C25 C 0.62957(11) 0.34321(11) 0.32995(11) 0.0145(4) Uani 1 1 d . . . . .
H25 H 0.619744 0.377899 0.369143 0.017 Uiso 1 1 calc R U . . .
C26 C 0.63425(11) 0.36808(10) 0.25562(11) 0.0119(3) Uani 1 1 d . . . . .
C27 C 0.80895(11) 0.56424(10) 0.16259(10) 0.0110(3) Uani 1 1 d . . . . .
C28 C 0.75062(11) 0.59278(10) 0.09809(10) 0.0110(3) Uani 1 1 d . . . . .
C29 C 0.76610(11) 0.67291(10) 0.08854(10) 0.0120(4) Uani 1 1 d . . . . .
C30 C 0.82664(11) 0.69231(10) 0.14672(10) 0.0121(4) Uani 1 1 d . . . . .
C31 C 0.85407(11) 0.63085(10) 0.19525(10) 0.0113(3) Uani 1 1 d . . . . .
C32 C 0.90836(11) 0.64703(11) 0.25736(10) 0.0133(4) Uani 1 1 d . . . . .
H32 H 0.925797 0.608537 0.293079 0.016 Uiso 1 1 calc R U . . .
C33 C 0.93812(11) 0.72180(11) 0.26765(11) 0.0159(4) Uani 1 1 d . . . . .
H33 H 0.976447 0.731965 0.310169 0.019 Uiso 1 1 calc R U . . .
C34 C 0.91395(12) 0.77988(11) 0.21892(11) 0.0166(4) Uani 1 1 d . . . . .
H34 H 0.936378 0.828801 0.227099 0.020 Uiso 1 1 calc R U . . .
C35 C 0.85529(11) 0.76656(10) 0.15620(11) 0.0147(4) Uani 1 1 d . . . . .
C36 C 0.82152(12) 0.82043(11) 0.10227(12) 0.0182(4) Uani 1 1 d . . . . .
H36 H 0.839929 0.871156 0.105493 0.022 Uiso 1 1 calc R U . . .
C37 C 0.76254(12) 0.80064(11) 0.04531(11) 0.0179(4) Uani 1 1 d . . . . .
H37 H 0.741221 0.838160 0.010125 0.022 Uiso 1 1 calc R U . . .
C38 C 0.73302(12) 0.72645(11) 0.03778(11) 0.0152(4) Uani 1 1 d . . . . .
H38 H 0.691569 0.713702 -0.001091 0.018 Uiso 1 1 calc R U . . .
C39 C 0.84426(10) 0.36879(10) 0.21676(10) 0.0102(3) Uani 1 1 d . . . . .
C40 C 0.84898(11) 0.33349(10) 0.14690(11) 0.0136(4) Uani 1 1 d . . . . .
H40 H 0.853565 0.362448 0.101997 0.016 Uiso 1 1 calc R U . . .
C41 C 0.84690(11) 0.25502(11) 0.14353(11) 0.0157(4) Uani 1 1 d . . . . .
H41 H 0.848363 0.229951 0.095803 0.019 Uiso 1 1 calc R U . . .
C42 C 0.84267(11) 0.21341(11) 0.20995(12) 0.0166(4) Uani 1 1 d . . . . .
H42 H 0.842591 0.159779 0.207638 0.020 Uiso 1 1 calc R U . . .
C43 C 0.83857(11) 0.24921(11) 0.27968(11) 0.0152(4) Uani 1 1 d . . . . .
H43 H 0.835707 0.219896 0.324668 0.018 Uiso 1 1 calc R U . . .
C44 C 0.83860(11) 0.32820(10) 0.28446(11) 0.0122(4) Uani 1 1 d . . . . .
C45 C 0.83590(11) 0.36485(11) 0.35956(11) 0.0129(4) Uani 1 1 d . . . . .
H45 H 0.8136(13) 0.3346(12) 0.3969(13) 0.015(5) Uiso 1 1 d . . . . .
C46 C 0.88071(11) 0.42672(10) 0.38562(11) 0.0121(4) Uani 1 1 d . . . . .
H46 H 0.8867(12) 0.4353(11) 0.4371(12) 0.010(5) Uiso 1 1 d . . . . .
C47 C 0.93821(11) 0.46431(10) 0.34130(10) 0.0114(3) Uani 1 1 d . . . . .
C48 C 1.01157(11) 0.48794(10) 0.37770(11) 0.0137(4) Uani 1 1 d . . . . .
H48 H 1.021491 0.485100 0.432016 0.016 Uiso 1 1 calc R U . . .
C49 C 1.07020(11) 0.51549(11) 0.33590(11) 0.0155(4) Uani 1 1 d . . . . .
H49 H 1.119457 0.531866 0.361784 0.019 Uiso 1 1 calc R U . . .
C50 C 1.05719(11) 0.51924(11) 0.25636(11) 0.0153(4) Uani 1 1 d . . . . .
H50 H 1.098090 0.536417 0.227736 0.018 Uiso 1 1 calc R U . . .
C51 C 0.98440(11) 0.49785(10) 0.21904(10) 0.0129(4) Uani 1 1 d . . . . .
H51 H 0.974970 0.500380 0.164672 0.016 Uiso 1 1 calc R U . . .
C52 C 0.92537(11) 0.47272(10) 0.26146(10) 0.0102(3) Uani 1 1 d . . . . .
C53 C 0.68686(12) 0.46844(11) 0.60470(11) 0.0170(4) Uani 1 1 d . . . . .
C54 C 0.86771(13) 0.48449(13) -0.03859(12) 0.0226(5) Uani 1 1 d . . . . .
Cl1 Cl 0.54673(3) 0.75856(3) 0.39850(3) 0.02460(11) Uani 1 1 d . . . . .
Cl2 Cl 0.57442(3) 0.59836(3) 0.43481(3) 0.02587(12) Uani 1 1 d . . . . .
C55 C 0.50617(12) 0.66649(12) 0.39346(14) 0.0239(5) Uani 1 1 d . . . . .
H55A H 0.490267 0.653257 0.339065 0.029 Uiso 1 1 calc R U . . .
H55B H 0.457944 0.665548 0.420531 0.029 Uiso 1 1 calc R U . . .
Cl3 Cl 1.05311(4) 0.31745(3) 0.01520(4) 0.03967(15) Uani 1 1 d . . . . .
Cl4 Cl 1.02893(4) 0.15645(3) 0.03418(3) 0.03245(14) Uani 1 1 d . . . . .
C56 C 0.99773(13) 0.23794(12) -0.01867(13) 0.0245(5) Uani 1 1 d . . . . .
H56A H 1.004137 0.229803 -0.073495 0.029 Uiso 1 1 calc R U . . .
H56B H 0.940755 0.247091 -0.014470 0.029 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
Cu1 O1 2.0590(13) . ?
Cu1 O2 2.2263(13) . ?
Cu1 N1 2.1358(15) . ?
Cu1 C45 2.1026(18) . ?
Cu1 C46 2.0518(18) . ?
Cu2 O5 2.0537(13) . ?
Cu2 O6 2.2391(13) . ?
Cu2 N3 2.1121(15) . ?
Cu2 C19 2.0559(18) . ?
Cu2 C20 2.0872(18) . ?
S1 O2 1.4547(14) . ?
S1 O3 1.4364(15) . ?
S1 O4 1.4382(14) . ?
S1 C53 1.827(2) . ?
S2 O6 1.4491(13) . ?
S2 O7 1.4352(16) . ?
S2 O8 1.4355(14) . ?
S2 C54 1.824(2) . ?
F1 C53 1.330(2) . ?
F2 C53 1.329(2) . ?
F3 C53 1.334(2) . ?
F4 C54 1.331(2) . ?
F5 C54 1.336(3) . ?
F6 C54 1.327(2) . ?
O1 C2 1.232(2) . ?
O5 C28 1.234(2) . ?
N1 N2 1.344(2) . ?
N1 C1 1.308(2) . ?
N2 C13 1.439(2) . ?
N2 C26 1.435(2) . ?
N3 N4 1.344(2) . ?
N3 C27 1.310(2) . ?
N4 C39 1.438(2) . ?
N4 C52 1.438(2) . ?
C1 C2 1.509(3) . ?
C1 C5 1.484(3) . ?
C2 C3 1.459(3) . ?
C3 C4 1.408(3) . ?
C3 C12 1.375(3) . ?
C4 C5 1.425(3) . ?
C4 C9 1.408(3) . ?
C5 C6 1.379(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(3) . ?
C9 C10 1.417(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 C18 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(3) . ?
C18 C19 1.471(2) . ?
C19 H19 0.96(2) . ?
C19 C20 1.381(3) . ?
C20 H20 0.94(2) . ?
C20 C21 1.470(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.398(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C27 C28 1.504(3) . ?
C27 C31 1.485(3) . ?
C28 C29 1.455(2) . ?
C29 C30 1.407(3) . ?
C29 C38 1.376(3) . ?
C30 C31 1.427(3) . ?
C30 C35 1.404(3) . ?
C31 C32 1.375(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.420(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.418(3) . ?
C35 C36 1.418(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 C44 1.400(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(3) . ?
C44 C45 1.473(3) . ?
C45 H45 0.95(2) . ?
C45 C46 1.381(3) . ?
C46 H46 0.91(2) . ?
C46 C47 1.471(2) . ?
C47 C48 1.397(3) . ?
C47 C52 1.401(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(2) . ?
Cl1 C55 1.767(2) . ?
Cl2 C55 1.770(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Cl3 C56 1.758(2) . ?
Cl4 C56 1.763(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 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
O1 Cu1 O2 89.39(5) . . ?
O1 Cu1 N1 80.23(5) . . ?
O1 Cu1 C45 141.78(6) . . ?
N1 Cu1 O2 94.77(5) . . ?
C45 Cu1 O2 109.64(6) . . ?
C45 Cu1 N1 128.36(7) . . ?
C46 Cu1 O1 103.43(7) . . ?
C46 Cu1 O2 114.08(6) . . ?
C46 Cu1 N1 150.81(6) . . ?
C46 Cu1 C45 38.81(7) . . ?
O5 Cu2 O6 86.38(5) . . ?
O5 Cu2 N3 80.59(5) . . ?
O5 Cu2 C19 106.56(6) . . ?
O5 Cu2 C20 145.49(6) . . ?
N3 Cu2 O6 111.43(5) . . ?
C19 Cu2 O6 93.65(6) . . ?
C19 Cu2 N3 154.48(6) . . ?
C19 Cu2 C20 38.94(7) . . ?
C20 Cu2 O6 95.27(6) . . ?
C20 Cu2 N3 129.43(7) . . ?
O2 S1 C53 102.37(9) . . ?
O3 S1 O2 113.83(8) . . ?
O3 S1 O4 116.12(9) . . ?
O3 S1 C53 104.03(9) . . ?
O4 S1 O2 114.76(9) . . ?
O4 S1 C53 103.35(9) . . ?
O6 S2 C54 102.60(9) . . ?
O7 S2 O6 113.68(9) . . ?
O7 S2 O8 116.48(9) . . ?
O7 S2 C54 104.12(10) . . ?
O8 S2 O6 114.66(8) . . ?
O8 S2 C54 102.89(9) . . ?
C2 O1 Cu1 110.98(12) . . ?
S1 O2 Cu1 123.20(8) . . ?
C28 O5 Cu2 110.71(12) . . ?
S2 O6 Cu2 148.27(9) . . ?
N2 N1 Cu1 122.24(11) . . ?
C1 N1 Cu1 111.86(12) . . ?
C1 N1 N2 125.20(16) . . ?
N1 N2 C13 125.21(15) . . ?
N1 N2 C26 117.21(15) . . ?
C26 N2 C13 112.34(14) . . ?
N4 N3 Cu2 121.60(11) . . ?
C27 N3 Cu2 112.15(12) . . ?
C27 N3 N4 125.62(15) . . ?
N3 N4 C39 117.14(14) . . ?
N3 N4 C52 124.53(14) . . ?
C39 N4 C52 111.42(14) . . ?
N1 C1 C2 112.57(16) . . ?
N1 C1 C5 140.61(17) . . ?
C5 C1 C2 106.75(15) . . ?
O1 C2 C1 123.85(16) . . ?
O1 C2 C3 128.47(17) . . ?
C3 C2 C1 107.64(16) . . ?
C4 C3 C2 106.18(16) . . ?
C12 C3 C2 132.69(18) . . ?
C12 C3 C4 121.05(18) . . ?
C3 C4 C5 114.24(16) . . ?
C9 C4 C3 121.80(17) . . ?
C9 C4 C5 123.88(18) . . ?
C4 C5 C1 105.15(16) . . ?
C6 C5 C1 137.35(17) . . ?
C6 C5 C4 117.32(17) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.43(18) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.71(19) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.96(18) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 116.67(18) . . ?
C4 C9 C10 116.13(19) . . ?
C8 C9 C10 127.17(19) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.56(19) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.72(19) . . ?
C12 C11 H11 119.1 . . ?
C3 C12 C11 117.68(19) . . ?
C3 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 N2 120.58(17) . . ?
C14 C13 C18 122.25(17) . . ?
C18 C13 N2 117.06(16) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.18(18) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.05(18) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.43(18) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.67(18) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 117.36(17) . . ?
C13 C18 C19 122.90(17) . . ?
C17 C18 C19 119.65(17) . . ?
Cu2 C19 H19 100.6(13) . . ?
C18 C19 Cu2 113.63(12) . . ?
C18 C19 H19 115.6(13) . . ?
C20 C19 Cu2 71.75(11) . . ?
C20 C19 C18 124.28(17) . . ?
C20 C19 H19 117.5(13) . . ?
Cu2 C20 H20 101.7(13) . . ?
C19 C20 Cu2 69.31(10) . . ?
C19 C20 H20 117.2(14) . . ?
C19 C20 C21 124.80(17) . . ?
C21 C20 Cu2 115.48(13) . . ?
C21 C20 H20 115.1(13) . . ?
C22 C21 C20 119.67(17) . . ?
C22 C21 C26 117.51(17) . . ?
C26 C21 C20 122.79(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.88(18) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.33(18) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.14(18) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.93(18) . . ?
C26 C25 H25 120.5 . . ?
C21 C26 N2 116.76(16) . . ?
C25 C26 N2 121.02(16) . . ?
C25 C26 C21 122.18(17) . . ?
N3 C27 C28 112.24(16) . . ?
N3 C27 C31 140.85(17) . . ?
C31 C27 C28 106.88(15) . . ?
O5 C28 C27 123.71(16) . . ?
O5 C28 C29 128.70(17) . . ?
C29 C28 C27 107.58(15) . . ?
C30 C29 C28 106.30(16) . . ?
C38 C29 C28 132.84(18) . . ?
C38 C29 C30 120.85(17) . . ?
C29 C30 C31 114.17(16) . . ?
C35 C30 C29 121.93(17) . . ?
C35 C30 C31 123.88(17) . . ?
C30 C31 C27 104.81(15) . . ?
C32 C31 C27 137.82(17) . . ?
C32 C31 C30 117.29(17) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.42(17) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.86(18) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.61(18) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 116.79(17) . . ?
C30 C35 C36 116.21(18) . . ?
C34 C35 C36 126.99(18) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.27(18) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.83(18) . . ?
C38 C37 H37 119.1 . . ?
C29 C38 C37 117.86(18) . . ?
C29 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C40 C39 N4 120.96(16) . . ?
C40 C39 C44 122.32(17) . . ?
C44 C39 N4 116.63(16) . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.98(17) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.88(18) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.71(18) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.64(18) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 117.45(17) . . ?
C39 C44 C45 122.96(17) . . ?
C43 C44 C45 119.55(17) . . ?
Cu1 C45 H45 100.9(13) . . ?
C44 C45 Cu1 116.34(13) . . ?
C44 C45 H45 114.8(13) . . ?
C46 C45 Cu1 68.61(11) . . ?
C46 C45 C44 125.03(17) . . ?
C46 C45 H45 117.6(13) . . ?
Cu1 C46 H46 99.2(13) . . ?
C45 C46 Cu1 72.58(11) . . ?
C45 C46 H46 117.2(13) . . ?
C45 C46 C47 123.78(17) . . ?
C47 C46 Cu1 114.57(12) . . ?
C47 C46 H46 116.2(13) . . ?
C48 C47 C46 120.15(17) . . ?
C48 C47 C52 117.14(16) . . ?
C52 C47 C46 122.53(17) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.15(17) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.29(18) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.69(17) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.55(17) . . ?
C52 C51 H51 120.2 . . ?
C47 C52 N4 117.48(15) . . ?
C51 C52 N4 120.40(16) . . ?
C51 C52 C47 122.00(17) . . ?
F1 C53 S1 111.56(13) . . ?
F1 C53 F3 107.21(17) . . ?
F2 C53 S1 111.83(14) . . ?
F2 C53 F1 107.58(16) . . ?
F2 C53 F3 107.59(16) . . ?
F3 C53 S1 110.85(13) . . ?
F4 C54 S2 112.04(14) . . ?
F4 C54 F5 107.23(17) . . ?
F5 C54 S2 110.92(15) . . ?
F6 C54 S2 111.28(15) . . ?
F6 C54 F4 107.20(17) . . ?
F6 C54 F5 107.95(18) . . ?
Cl1 C55 Cl2 112.03(12) . . ?
Cl1 C55 H55A 109.2 . . ?
Cl1 C55 H55B 109.2 . . ?
Cl2 C55 H55A 109.2 . . ?
Cl2 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
Cl3 C56 Cl4 111.08(12) . . ?
Cl3 C56 H56A 109.4 . . ?
Cl3 C56 H56B 109.4 . . ?
Cl4 C56 H56A 109.4 . . ?
Cl4 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?

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
Cu1 O1 C2 C1 3.5(2) . . . . ?
Cu1 O1 C2 C3 -173.75(15) . . . . ?
Cu1 N1 N2 C13 164.06(13) . . . . ?
Cu1 N1 N2 C26 11.7(2) . . . . ?
Cu1 N1 C1 C2 -6.34(18) . . . . ?
Cu1 N1 C1 C5 169.9(2) . . . . ?
Cu1 C45 C46 C47 -108.33(18) . . . . ?
Cu1 C46 C47 C48 136.72(15) . . . . ?
Cu1 C46 C47 C52 -48.4(2) . . . . ?
Cu2 O5 C28 C27 -1.2(2) . . . . ?
Cu2 O5 C28 C29 179.22(15) . . . . ?
Cu2 N3 N4 C39 17.94(19) . . . . ?
Cu2 N3 N4 C52 166.24(12) . . . . ?
Cu2 N3 C27 C28 -8.35(18) . . . . ?
Cu2 N3 C27 C31 173.9(2) . . . . ?
Cu2 C19 C20 C21 107.31(18) . . . . ?
Cu2 C20 C21 C22 -139.45(15) . . . . ?
Cu2 C20 C21 C26 42.8(2) . . . . ?
O1 C2 C3 C4 175.87(18) . . . . ?
O1 C2 C3 C12 -0.8(3) . . . . ?
O2 S1 C53 F1 -55.09(16) . . . . ?
O2 S1 C53 F2 65.45(15) . . . . ?
O2 S1 C53 F3 -174.49(14) . . . . ?
O3 S1 O2 Cu1 32.08(12) . . . . ?
O3 S1 C53 F1 63.67(16) . . . . ?
O3 S1 C53 F2 -175.79(13) . . . . ?
O3 S1 C53 F3 -55.73(16) . . . . ?
O4 S1 O2 Cu1 -105.13(10) . . . . ?
O4 S1 C53 F1 -174.61(14) . . . . ?
O4 S1 C53 F2 -54.07(16) . . . . ?
O4 S1 C53 F3 65.99(16) . . . . ?
O5 C28 C29 C30 176.27(18) . . . . ?
O5 C28 C29 C38 -2.4(3) . . . . ?
O6 S2 C54 F4 58.26(17) . . . . ?
O6 S2 C54 F5 -61.54(15) . . . . ?
O6 S2 C54 F6 178.27(15) . . . . ?
O7 S2 O6 Cu2 73.92(18) . . . . ?
O7 S2 C54 F4 -60.46(17) . . . . ?
O7 S2 C54 F5 179.74(14) . . . . ?
O7 S2 C54 F6 59.54(18) . . . . ?
O8 S2 O6 Cu2 -148.60(15) . . . . ?
O8 S2 C54 F4 177.58(14) . . . . ?
O8 S2 C54 F5 57.78(16) . . . . ?
O8 S2 C54 F6 -62.41(18) . . . . ?
N1 N2 C13 C14 -51.5(2) . . . . ?
N1 N2 C13 C18 132.37(18) . . . . ?
N1 N2 C26 C21 -130.83(17) . . . . ?
N1 N2 C26 C25 51.5(2) . . . . ?
N1 C1 C2 O1 2.1(2) . . . . ?
N1 C1 C2 C3 179.90(15) . . . . ?
N1 C1 C5 C4 -178.4(2) . . . . ?
N1 C1 C5 C6 -3.8(4) . . . . ?
N2 N1 C1 C2 -176.88(15) . . . . ?
N2 N1 C1 C5 -0.6(3) . . . . ?
N2 C13 C14 C15 -178.22(16) . . . . ?
N2 C13 C18 C17 178.78(15) . . . . ?
N2 C13 C18 C19 2.3(3) . . . . ?
N3 N4 C39 C40 47.0(2) . . . . ?
N3 N4 C39 C44 -136.37(16) . . . . ?
N3 N4 C52 C47 133.34(17) . . . . ?
N3 N4 C52 C51 -50.5(2) . . . . ?
N3 C27 C28 O5 6.9(2) . . . . ?
N3 C27 C28 C29 -173.44(15) . . . . ?
N3 C27 C31 C30 173.1(2) . . . . ?
N3 C27 C31 C32 -10.4(4) . . . . ?
N4 N3 C27 C28 -179.31(15) . . . . ?
N4 N3 C27 C31 3.0(3) . . . . ?
N4 C39 C40 C41 177.38(16) . . . . ?
N4 C39 C44 C43 -176.01(16) . . . . ?
N4 C39 C44 C45 1.6(3) . . . . ?
C1 N1 N2 C13 -26.3(3) . . . . ?
C1 N1 N2 C26 -178.69(16) . . . . ?
C1 C2 C3 C4 -1.77(19) . . . . ?
C1 C2 C3 C12 -178.46(19) . . . . ?
C1 C5 C6 C7 -176.0(2) . . . . ?
C2 C1 C5 C4 -1.98(18) . . . . ?
C2 C1 C5 C6 172.6(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C2 C3 C4 C9 -176.27(16) . . . . ?
C2 C3 C12 C11 177.46(19) . . . . ?
C3 C4 C5 C1 1.0(2) . . . . ?
C3 C4 C5 C6 -174.93(16) . . . . ?
C3 C4 C9 C8 175.99(17) . . . . ?
C3 C4 C9 C10 -2.3(3) . . . . ?
C4 C3 C12 C11 1.2(3) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C4 C9 C10 C11 1.7(3) . . . . ?
C5 C1 C2 O1 -175.42(16) . . . . ?
C5 C1 C2 C3 2.35(19) . . . . ?
C5 C4 C9 C8 -0.5(3) . . . . ?
C5 C4 C9 C10 -178.77(17) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C10 177.40(19) . . . . ?
C8 C9 C10 C11 -176.4(2) . . . . ?
C9 C4 C5 C1 177.68(17) . . . . ?
C9 C4 C5 C6 1.8(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C3 -1.8(3) . . . . ?
C12 C3 C4 C5 177.69(17) . . . . ?
C12 C3 C4 C9 0.9(3) . . . . ?
C13 N2 C26 C21 73.4(2) . . . . ?
C13 N2 C26 C25 -104.3(2) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C13 C18 C19 Cu2 -46.0(2) . . . . ?
C13 C18 C19 C20 37.4(3) . . . . ?
C14 C13 C18 C17 2.7(3) . . . . ?
C14 C13 C18 C19 -173.70(17) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 -1.4(3) . . . . ?
C16 C17 C18 C19 175.19(17) . . . . ?
C17 C18 C19 Cu2 137.65(15) . . . . ?
C17 C18 C19 C20 -138.98(19) . . . . ?
C18 C13 C14 C15 -2.3(3) . . . . ?
C18 C19 C20 Cu2 -106.62(18) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 138.92(19) . . . . ?
C19 C20 C21 C26 -38.9(3) . . . . ?
C20 C21 C22 C23 -177.61(17) . . . . ?
C20 C21 C26 N2 -1.3(3) . . . . ?
C20 C21 C26 C25 176.32(17) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C21 C26 N2 -179.12(16) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C24 C25 C26 N2 179.85(17) . . . . ?
C24 C25 C26 C21 2.4(3) . . . . ?
C26 N2 C13 C14 101.99(19) . . . . ?
C26 N2 C13 C18 -74.1(2) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
C27 N3 N4 C39 -171.89(16) . . . . ?
C27 N3 N4 C52 -23.6(3) . . . . ?
C27 C28 C29 C30 -3.34(19) . . . . ?
C27 C28 C29 C38 177.95(19) . . . . ?
C27 C31 C32 C33 179.9(2) . . . . ?
C28 C27 C31 C30 -4.67(18) . . . . ?
C28 C27 C31 C32 171.8(2) . . . . ?
C28 C29 C30 C31 0.3(2) . . . . ?
C28 C29 C30 C35 -178.19(17) . . . . ?
C28 C29 C38 C37 179.51(19) . . . . ?
C29 C30 C31 C27 2.8(2) . . . . ?
C29 C30 C31 C32 -174.55(16) . . . . ?
C29 C30 C35 C34 177.32(17) . . . . ?
C29 C30 C35 C36 -2.0(3) . . . . ?
C30 C29 C38 C37 1.0(3) . . . . ?
C30 C31 C32 C33 -4.0(3) . . . . ?
C30 C35 C36 C37 1.6(3) . . . . ?
C31 C27 C28 O5 -174.60(16) . . . . ?
C31 C27 C28 C29 5.04(19) . . . . ?
C31 C30 C35 C34 -1.1(3) . . . . ?
C31 C30 C35 C36 179.65(17) . . . . ?
C31 C32 C33 C34 1.3(3) . . . . ?
C32 C33 C34 C35 1.6(3) . . . . ?
C33 C34 C35 C30 -1.7(3) . . . . ?
C33 C34 C35 C36 177.47(19) . . . . ?
C34 C35 C36 C37 -177.58(19) . . . . ?
C35 C30 C31 C27 -178.70(17) . . . . ?
C35 C30 C31 C32 4.0(3) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C29 -1.3(3) . . . . ?
C38 C29 C30 C31 179.24(17) . . . . ?
C38 C29 C30 C35 0.7(3) . . . . ?
C39 N4 C52 C47 -76.82(19) . . . . ?
C39 N4 C52 C51 99.38(19) . . . . ?
C39 C40 C41 C42 -2.0(3) . . . . ?
C39 C44 C45 Cu1 41.3(2) . . . . ?
C39 C44 C45 C46 -40.1(3) . . . . ?
C40 C39 C44 C43 0.6(3) . . . . ?
C40 C39 C44 C45 178.16(17) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C43 C44 C39 -1.1(3) . . . . ?
C42 C43 C44 C45 -178.71(17) . . . . ?
C43 C44 C45 Cu1 -141.18(15) . . . . ?
C43 C44 C45 C46 137.4(2) . . . . ?
C44 C39 C40 C41 0.9(3) . . . . ?
C44 C45 C46 Cu1 107.90(18) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C45 C46 C47 C48 -138.46(19) . . . . ?
C45 C46 C47 C52 36.4(3) . . . . ?
C46 C47 C48 C49 172.47(17) . . . . ?
C46 C47 C52 N4 5.9(3) . . . . ?
C46 C47 C52 C51 -170.19(17) . . . . ?
C47 C48 C49 C50 -0.8(3) . . . . ?
C48 C47 C52 N4 -179.03(16) . . . . ?
C48 C47 C52 C51 4.8(3) . . . . ?
C48 C49 C50 C51 2.3(3) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C50 C51 C52 N4 -179.49(16) . . . . ?
C50 C51 C52 C47 -3.5(3) . . . . ?
C52 N4 C39 C40 -105.30(19) . . . . ?
C52 N4 C39 C44 71.34(19) . . . . ?
C52 C47 C48 C49 -2.7(3) . . . . ?
C53 S1 O2 Cu1 143.69(10) . . . . ?
C54 S2 O6 Cu2 -37.85(19) . . . . ?

_olex2_date_sample_data_collection 2021-07-01
_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 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.713
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_rd1728
_database_code_depnum_ccdc_archive 'CCDC 2338473'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H30 N3 P'
_chemical_formula_sum            'C40 H30 N3 P'
_chemical_formula_weight         583.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.7777(9)
_cell_length_b                   10.3537(10)
_cell_length_c                   16.8562(17)
_cell_angle_alpha                82.729(2)
_cell_angle_beta                 80.357(2)
_cell_angle_gamma                87.825(2)
_cell_volume                     1497.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.9548.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.751
_diffrn_reflns_theta_min         1.235
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6146
_reflns_number_total             7731
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.076
_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)+(0.0380P)²+0.9714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P1 P 0.61448(4) 0.66951(3) 0.26715(2) 0.01212(9) Uani 1 1 d . . . . .
N1 N 0.50215(14) 0.46178(12) 0.23951(8) 0.0160(2) Uani 1 1 d . . . . .
N2 N 0.59902(14) 0.51543(11) 0.28947(7) 0.0144(2) Uani 1 1 d . . . . .
N3 N 0.46723(13) 0.77453(11) 0.29260(7) 0.0131(2) Uani 1 1 d . . . . .
C1 C 0.58604(18) 0.37151(14) 0.18940(10) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.72137(18) 0.31047(15) 0.20774(11) 0.0233(3) Uani 1 1 d . . . . .
H2 H 0.756236 0.322654 0.256633 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8062(2) 0.23153(19) 0.15490(13) 0.0359(5) Uani 1 1 d . . . . .
H3 H 0.897782 0.188504 0.168196 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7571(2) 0.2156(2) 0.08280(14) 0.0425(5) Uani 1 1 d . . . . .
H4 H 0.817339 0.164866 0.045490 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6208(2) 0.2737(2) 0.06539(12) 0.0383(5) Uani 1 1 d . . . . .
H5 H 0.587568 0.261905 0.016003 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5301(2) 0.34974(17) 0.11899(11) 0.0266(4) Uani 1 1 d . . . . .
C7 C 0.3792(2) 0.40006(18) 0.10223(13) 0.0357(4) Uani 1 1 d . . . . .
H7 H 0.370035 0.427006 0.047199 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2529(2) 0.41133(18) 0.15787(14) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.160971 0.441358 0.138210 0.043 Uiso 1 1 calc R U . . .
C9 C 0.24192(19) 0.38227(16) 0.24558(12) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.1051(2) 0.33075(18) 0.29336(16) 0.0412(6) Uani 1 1 d . . . . .
H10 H 0.019110 0.318570 0.267753 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0923(2) 0.29754(19) 0.37592(16) 0.0446(6) Uani 1 1 d . . . . .
H11 H -0.001218 0.262497 0.406359 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2153(2) 0.31531(17) 0.41417(13) 0.0349(5) Uani 1 1 d . . . . .
H12 H 0.207469 0.291481 0.471000 0.042 Uiso 1 1 calc R U . . .
C13 C 0.35079(18) 0.36802(14) 0.36963(11) 0.0229(3) Uani 1 1 d . . . . .
H13 H 0.434989 0.381025 0.396395 0.027 Uiso 1 1 calc R U . . .
C14 C 0.36502(17) 0.40214(14) 0.28617(10) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.41636(16) 0.78700(14) 0.37742(9) 0.0139(3) Uani 1 1 d . . . . .
C16 C 0.38728(17) 0.67711(14) 0.43397(9) 0.0169(3) Uani 1 1 d . . . . .
H16 H 0.400061 0.592828 0.416876 0.020 Uiso 1 1 calc R U . . .
C17 C 0.33950(18) 0.69040(16) 0.51550(10) 0.0220(3) Uani 1 1 d . . . . .
H17 H 0.320447 0.615294 0.554162 0.026 Uiso 1 1 calc R U . . .
C18 C 0.31968(18) 0.81394(17) 0.54033(10) 0.0243(3) Uani 1 1 d . . . . .
H18 H 0.286833 0.823303 0.595970 0.029 Uiso 1 1 calc R U . . .
C19 C 0.34781(18) 0.92302(16) 0.48398(10) 0.0219(3) Uani 1 1 d . . . . .
H19 H 0.334229 1.006987 0.501494 0.026 Uiso 1 1 calc R U . . .
C20 C 0.39593(16) 0.91215(14) 0.40157(9) 0.0167(3) Uani 1 1 d . . . . .
C21 C 0.41886(18) 1.03069(14) 0.34401(10) 0.0212(3) Uani 1 1 d . . . . .
H21 H 0.463526 1.102456 0.361077 0.025 Uiso 1 1 calc R U . . .
C22 C 0.38238(18) 1.04670(15) 0.26952(10) 0.0217(3) Uani 1 1 d . . . . .
H22 H 0.403933 1.128784 0.238168 0.026 Uiso 1 1 calc R U . . .
C23 C 0.31211(17) 0.94906(14) 0.23180(9) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.20125(19) 0.98874(16) 0.18299(10) 0.0237(3) Uani 1 1 d . . . . .
H24 H 0.173909 1.078496 0.174524 0.028 Uiso 1 1 calc R U . . .
C25 C 0.13009(19) 0.90041(17) 0.14660(10) 0.0260(4) Uani 1 1 d . . . . .
H25 H 0.052820 0.929088 0.114761 0.031 Uiso 1 1 calc R U . . .
C26 C 0.17239(19) 0.77003(17) 0.15696(10) 0.0244(3) Uani 1 1 d . . . . .
H26 H 0.125536 0.709285 0.131168 0.029 Uiso 1 1 calc R U . . .
C27 C 0.28297(18) 0.72755(15) 0.20486(9) 0.0186(3) Uani 1 1 d . . . . .
H27 H 0.311539 0.637916 0.211815 0.022 Uiso 1 1 calc R U . . .
C28 C 0.35179(16) 0.81610(14) 0.24259(9) 0.0145(3) Uani 1 1 d . . . . .
C29 C 0.76201(16) 0.71368(14) 0.32051(8) 0.0137(3) Uani 1 1 d . . . . .
C30 C 0.86562(17) 0.61947(15) 0.34756(9) 0.0170(3) Uani 1 1 d . . . . .
H30 H 0.852311 0.530369 0.342640 0.020 Uiso 1 1 calc R U . . .
C31 C 0.98832(18) 0.65617(16) 0.38171(10) 0.0221(3) Uani 1 1 d . . . . .
H31 H 1.058835 0.591942 0.400125 0.027 Uiso 1 1 calc R U . . .
C32 C 1.00838(17) 0.78607(16) 0.38906(10) 0.0225(3) Uani 1 1 d . . . . .
H32 H 1.091759 0.810455 0.413079 0.027 Uiso 1 1 calc R U . . .
C33 C 0.90688(18) 0.88045(16) 0.36140(10) 0.0219(3) Uani 1 1 d . . . . .
H33 H 0.921382 0.969491 0.366014 0.026 Uiso 1 1 calc R U . . .
C34 C 0.78392(17) 0.84480(14) 0.32692(9) 0.0185(3) Uani 1 1 d . . . . .
H34 H 0.714775 0.909545 0.307717 0.022 Uiso 1 1 calc R U . . .
C35 C 0.68477(16) 0.72331(14) 0.16101(9) 0.0153(3) Uani 1 1 d . . . . .
C36 C 0.78823(17) 0.63754(15) 0.12079(9) 0.0187(3) Uani 1 1 d . . . . .
H36 H 0.808338 0.553857 0.147637 0.022 Uiso 1 1 calc R U . . .
C37 C 0.86176(19) 0.67380(16) 0.04193(10) 0.0226(3) Uani 1 1 d . . . . .
H37 H 0.933579 0.615865 0.015362 0.027 Uiso 1 1 calc R U . . .
C38 C 0.83008(19) 0.79437(17) 0.00230(10) 0.0244(3) Uani 1 1 d . . . . .
H38 H 0.878621 0.818482 -0.052045 0.029 Uiso 1 1 calc R U . . .
C39 C 0.7281(2) 0.88022(17) 0.04123(10) 0.0264(4) Uani 1 1 d . . . . .
H39 H 0.706183 0.962678 0.013400 0.032 Uiso 1 1 calc R U . . .
C40 C 0.65769(19) 0.84612(15) 0.12105(10) 0.0222(3) Uani 1 1 d . . . . .
H40 H 0.590999 0.906666 0.148360 0.027 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
P1 N2 1.5977(12) . ?
P1 N3 1.6919(12) . ?
P1 C29 1.7984(14) . ?
P1 C35 1.8154(15) . ?
N1 N2 1.4611(16) . ?
N1 C1 1.4381(19) . ?
N1 C14 1.4371(19) . ?
N3 C15 1.4453(18) . ?
N3 C28 1.4435(18) . ?
C1 C2 1.387(2) . ?
C1 C6 1.404(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.463(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.338(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.458(3) . ?
C9 C10 1.411(3) . ?
C9 C14 1.407(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(2) . ?
C15 C16 1.391(2) . ?
C15 C20 1.403(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(2) . ?
C20 C21 1.463(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.336(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.466(2) . ?
C23 C24 1.395(2) . ?
C23 C28 1.404(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C29 C30 1.395(2) . ?
C29 C34 1.398(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(2) . ?
C35 C40 1.393(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(2) . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 N3 122.47(6) . . ?
N2 P1 C29 105.05(6) . . ?
N2 P1 C35 114.84(7) . . ?
N3 P1 C29 103.55(6) . . ?
N3 P1 C35 104.05(6) . . ?
C29 P1 C35 105.14(7) . . ?
C1 N1 N2 112.21(11) . . ?
C14 N1 N2 112.92(12) . . ?
C14 N1 C1 110.03(11) . . ?
N1 N2 P1 111.31(9) . . ?
C15 N3 P1 118.54(9) . . ?
C28 N3 P1 124.13(10) . . ?
C28 N3 C15 113.30(11) . . ?
C2 C1 N1 121.62(14) . . ?
C2 C1 C6 120.28(15) . . ?
C6 C1 N1 118.07(14) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.28(17) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.94(18) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.82(17) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.37(18) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 121.91(16) . . ?
C5 C6 C1 118.12(17) . . ?
C5 C6 C7 119.94(17) . . ?
C6 C7 H7 117.2 . . ?
C8 C7 C6 125.53(18) . . ?
C8 C7 H7 117.2 . . ?
C7 C8 H8 116.6 . . ?
C7 C8 C9 126.73(17) . . ?
C9 C8 H8 116.6 . . ?
C10 C9 C8 120.42(17) . . ?
C14 C9 C8 122.47(16) . . ?
C14 C9 C10 117.11(19) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.14(18) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.76(18) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.84(17) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 N1 118.12(15) . . ?
C13 C14 N1 121.62(14) . . ?
C13 C14 C9 120.23(15) . . ?
C16 C15 N3 120.67(13) . . ?
C16 C15 C20 120.62(14) . . ?
C20 C15 N3 118.71(13) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.11(14) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.86(15) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.94(15) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.26(15) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C21 122.68(14) . . ?
C19 C20 C15 118.21(14) . . ?
C19 C20 C21 119.09(14) . . ?
C20 C21 H21 117.2 . . ?
C22 C21 C20 125.60(14) . . ?
C22 C21 H21 117.2 . . ?
C21 C22 H22 117.1 . . ?
C21 C22 C23 125.90(14) . . ?
C23 C22 H22 117.1 . . ?
C24 C23 C22 119.18(14) . . ?
C24 C23 C28 118.13(14) . . ?
C28 C23 C22 122.69(13) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.55(15) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.48(15) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.33(15) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.99(14) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 N3 118.39(13) . . ?
C27 C28 N3 121.10(13) . . ?
C27 C28 C23 120.50(13) . . ?
C30 C29 P1 120.18(11) . . ?
C30 C29 C34 119.62(13) . . ?
C34 C29 P1 119.81(11) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.89(14) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.33(15) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.10(14) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.03(14) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.02(14) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P1 115.36(11) . . ?
C40 C35 P1 125.19(12) . . ?
C40 C35 C36 119.01(14) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.51(14) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.75(15) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.41(15) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.14(15) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.10(15) . . ?
C39 C40 H40 119.9 . . ?

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
P1 N3 C15 C16 -48.36(16) . . . . ?
P1 N3 C15 C20 132.05(12) . . . . ?
P1 N3 C28 C23 -134.73(12) . . . . ?
P1 N3 C28 C27 44.26(18) . . . . ?
P1 C29 C30 C31 173.78(12) . . . . ?
P1 C29 C34 C33 -173.98(12) . . . . ?
P1 C35 C36 C37 -173.43(12) . . . . ?
P1 C35 C40 C39 174.63(13) . . . . ?
N1 C1 C2 C3 -175.02(15) . . . . ?
N1 C1 C6 C5 172.82(15) . . . . ?
N1 C1 C6 C7 -9.4(2) . . . . ?
N2 P1 N3 C15 67.03(12) . . . . ?
N2 P1 N3 C28 -88.81(12) . . . . ?
N2 P1 C29 C30 19.50(14) . . . . ?
N2 P1 C29 C34 -167.68(12) . . . . ?
N2 P1 C35 C36 -31.83(13) . . . . ?
N2 P1 C35 C40 155.84(13) . . . . ?
N2 N1 C1 C2 20.96(19) . . . . ?
N2 N1 C1 C6 -156.81(13) . . . . ?
N2 N1 C14 C9 161.31(12) . . . . ?
N2 N1 C14 C13 -16.78(18) . . . . ?
N3 P1 N2 N1 72.52(11) . . . . ?
N3 P1 C29 C30 149.05(12) . . . . ?
N3 P1 C29 C34 -38.14(13) . . . . ?
N3 P1 C35 C36 -168.35(11) . . . . ?
N3 P1 C35 C40 19.32(15) . . . . ?
N3 C15 C16 C17 179.52(13) . . . . ?
N3 C15 C20 C19 -179.50(12) . . . . ?
N3 C15 C20 C21 2.2(2) . . . . ?
C1 N1 N2 P1 117.32(11) . . . . ?
C1 N1 C14 C9 -72.46(16) . . . . ?
C1 N1 C14 C13 109.45(15) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C6 C7 C8 -34.8(3) . . . . ?
C2 C1 C6 C5 -5.0(2) . . . . ?
C2 C1 C6 C7 172.81(16) . . . . ?
C2 C3 C4 C5 -2.8(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 3.5(3) . . . . ?
C4 C5 C6 C7 -174.38(19) . . . . ?
C5 C6 C7 C8 143.0(2) . . . . ?
C6 C1 C2 C3 2.7(2) . . . . ?
C6 C7 C8 C9 3.2(3) . . . . ?
C7 C8 C9 C10 -145.81(19) . . . . ?
C7 C8 C9 C14 33.4(3) . . . . ?
C8 C9 C10 C11 177.54(17) . . . . ?
C8 C9 C14 N1 4.4(2) . . . . ?
C8 C9 C14 C13 -177.45(15) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C9 C14 N1 -176.33(13) . . . . ?
C10 C9 C14 C13 1.8(2) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 N1 177.43(14) . . . . ?
C12 C13 C14 C9 -0.6(2) . . . . ?
C14 N1 N2 P1 -117.63(11) . . . . ?
C14 N1 C1 C2 -105.66(16) . . . . ?
C14 N1 C1 C6 76.56(17) . . . . ?
C14 C9 C10 C11 -1.7(3) . . . . ?
C15 N3 C28 C23 68.31(16) . . . . ?
C15 N3 C28 C27 -112.69(15) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C15 C20 C21 C22 36.9(2) . . . . ?
C16 C15 C20 C19 0.9(2) . . . . ?
C16 C15 C20 C21 -177.43(13) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C15 -0.5(2) . . . . ?
C18 C19 C20 C21 177.85(14) . . . . ?
C19 C20 C21 C22 -141.46(17) . . . . ?
C20 C15 C16 C17 -0.9(2) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 141.78(17) . . . . ?
C21 C22 C23 C28 -38.3(2) . . . . ?
C22 C23 C24 C25 -179.32(15) . . . . ?
C22 C23 C28 N3 -0.4(2) . . . . ?
C22 C23 C28 C27 -179.36(14) . . . . ?
C23 C24 C25 C26 -1.7(3) . . . . ?
C24 C23 C28 N3 179.59(13) . . . . ?
C24 C23 C28 C27 0.6(2) . . . . ?
C24 C25 C26 C27 1.4(3) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 N3 -179.90(14) . . . . ?
C26 C27 C28 C23 -0.9(2) . . . . ?
C28 N3 C15 C16 110.00(14) . . . . ?
C28 N3 C15 C20 -69.60(16) . . . . ?
C28 C23 C24 C25 0.7(2) . . . . ?
C29 P1 N2 N1 -170.17(9) . . . . ?
C29 P1 N3 C15 -51.00(11) . . . . ?
C29 P1 N3 C28 153.15(11) . . . . ?
C29 P1 C35 C36 83.11(12) . . . . ?
C29 P1 C35 C40 -89.22(14) . . . . ?
C29 C30 C31 C32 0.0(2) . . . . ?
C30 C29 C34 C33 -1.1(2) . . . . ?
C30 C31 C32 C33 -0.8(2) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C29 0.3(2) . . . . ?
C34 C29 C30 C31 1.0(2) . . . . ?
C35 P1 N2 N1 -55.17(11) . . . . ?
C35 P1 N3 C15 -160.72(10) . . . . ?
C35 P1 N3 C28 43.44(12) . . . . ?
C35 P1 C29 C30 -102.06(12) . . . . ?
C35 P1 C29 C34 70.76(13) . . . . ?
C35 C36 C37 C38 -1.4(2) . . . . ?
C36 C35 C40 C39 2.6(2) . . . . ?
C36 C37 C38 C39 1.4(2) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C38 C39 C40 C35 -2.6(3) . . . . ?
C40 C35 C36 C37 -0.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pyridine, n-pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_rd1905
_database_code_depnum_ccdc_archive 'CCDC 2338472'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H39 Li N2 O3'
_chemical_formula_sum            'C29 H39 Li N2 O3'
_chemical_formula_weight         470.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8126(17)
_cell_length_b                   16.863(3)
_cell_length_c                   17.707(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.616(7)
_cell_angle_gamma                90
_cell_volume                     2626.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84572
_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         27.090
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4596
_reflns_number_total             5790
_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_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.059
_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)+(0.0634P)²+2.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H18A,H18B} of C18, {H19A,H19B} of C19, {H21A,H21B} of C21,
   {H20A,H20B} of C20, {H29C,H29D} of C29A, {H28C,H28D} of C28A, {H27C,H27D} of
  C27A, {H26C,H26D} of C26A, {H27A,H27B} of C27, {H29A,H29B} of C29, {H28A,
  H28B} of C28, {H26A,H26B} of C26, {H22A,H22B} of C22, {H24A,H24B} of C24,
  {H25A,H25B} of C25, {H23A,H23B} of C23
 At 1.5 times of:
  All C(H,H,H) groups, {H16A,H16B} of C16
2. Uiso/Uaniso restraints and constraints
O3 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim O3A \\sim C26A \\sim C27A
\\sim C28A \\sim C29A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Others
 Sof(O3A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=1-FVAR(1)
 Sof(O3)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 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), C28(H28A,H28B), C29(H29A,H29B), C26A(H26C,H26D), C27A(H27C,
 H27D), C28A(H28C,H28D), C29A(H29C,H29D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13)
4.c X=CH2 refined with riding coordinates:
 C16(H16A,H16B)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Li1 Li 0.2323(4) 0.73269(19) 0.44685(18) 0.0246(7) Uani 1 1 d . . . . .
O1 O 0.08574(16) 0.65089(9) 0.41302(9) 0.0311(3) Uani 1 1 d . . . . .
O2 O 0.14558(15) 0.78101(9) 0.53598(8) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.54164(17) 0.72584(9) 0.40501(9) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.44453(17) 0.69927(10) 0.46261(9) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.6071(2) 0.80142(11) 0.41835(10) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.5957(2) 0.83325(11) 0.49101(11) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.547324 0.802731 0.527663 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6520(3) 0.90740(13) 0.51135(12) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.637469 0.927587 0.560461 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7288(3) 0.95210(13) 0.46125(14) 0.0428(6) Uani 1 1 d . . . . .
H4 H 0.771793 1.001957 0.475560 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7413(3) 0.92209(13) 0.38957(13) 0.0371(5) Uani 1 1 d . . . . .
H5 H 0.793534 0.952865 0.354516 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6816(2) 0.84911(11) 0.36554(11) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.6961(2) 0.83197(13) 0.28543(12) 0.0294(4) Uani 1 1 d . . . . .
H7 H 0.745669 0.872118 0.258513 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6516(2) 0.76958(13) 0.24404(11) 0.0284(4) Uani 1 1 d . . . . .
H8 H 0.667435 0.773576 0.191606 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5817(2) 0.69568(12) 0.26730(11) 0.0243(4) Uani 1 1 d . . . . .
C10 C 0.5578(2) 0.64010(13) 0.20909(12) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.584106 0.654544 0.159722 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4982(2) 0.56530(14) 0.21940(12) 0.0334(5) Uani 1 1 d . . . . .
H11 H 0.480999 0.529620 0.178231 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4645(2) 0.54450(13) 0.29208(12) 0.0319(5) Uani 1 1 d . . . . .
H12 H 0.426653 0.492948 0.301591 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4855(2) 0.59820(12) 0.35119(11) 0.0269(4) Uani 1 1 d . . . . .
H13 H 0.462272 0.582021 0.400543 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5397(2) 0.67554(11) 0.34096(10) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.5205(2) 0.65561(11) 0.51826(10) 0.0226(4) Uani 1 1 d . . . . .
C16 C 0.6692(2) 0.63727(12) 0.52651(12) 0.0287(4) Uani 1 1 d . . . . .
H16A H 0.736750 0.655462 0.490509 0.043 Uiso 1 1 calc R U . . .
H16B H 0.706698 0.606143 0.568347 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4129(2) 0.62517(13) 0.57501(12) 0.0302(5) Uani 1 1 d . . . . .
H17A H 0.318247 0.655794 0.570543 0.045 Uiso 1 1 calc R U . . .
H17B H 0.460281 0.630931 0.626291 0.045 Uiso 1 1 calc R U . . .
H17C H 0.390542 0.569099 0.564933 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1094(3) 0.56818(13) 0.42999(14) 0.0395(6) Uani 1 1 d . . . . .
H18A H 0.064153 0.553999 0.477966 0.047 Uiso 1 1 calc R U . . .
H18B H 0.219283 0.555617 0.434633 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0314(3) 0.52374(15) 0.36433(16) 0.0470(6) Uani 1 1 d . . . . .
H19A H 0.097185 0.519817 0.321167 0.056 Uiso 1 1 calc R U . . .
H19B H 0.000406 0.469882 0.379390 0.056 Uiso 1 1 calc R U . . .
C20 C -0.1045(3) 0.57621(17) 0.34588(19) 0.0592(9) Uani 1 1 d . . . . .
H20A H -0.187369 0.564426 0.379399 0.071 Uiso 1 1 calc R U . . .
H20B H -0.143122 0.569315 0.292572 0.071 Uiso 1 1 calc R U . . .
C21 C -0.0432(2) 0.65947(14) 0.35957(13) 0.0347(5) Uani 1 1 d . . . . .
H21A H -0.011996 0.683165 0.311802 0.042 Uiso 1 1 calc R U . . .
H21B H -0.121411 0.693824 0.380507 0.042 Uiso 1 1 calc R U . . .
C22 C -0.0121(2) 0.77365(18) 0.55096(14) 0.0458(6) Uani 1 1 d . . . . .
H22A H -0.042579 0.717147 0.550517 0.055 Uiso 1 1 calc R U . . .
H22B H -0.076386 0.802148 0.511942 0.055 Uiso 1 1 calc R U . . .
C23 C -0.0303(3) 0.80922(17) 0.62753(14) 0.0427(6) Uani 1 1 d . . . . .
H23A H -0.022516 0.768233 0.667619 0.051 Uiso 1 1 calc R U . . .
H23B H -0.129017 0.836956 0.629328 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1003(3) 0.86655(15) 0.63566(15) 0.0431(6) Uani 1 1 d . . . . .
H24A H 0.131227 0.876267 0.689587 0.052 Uiso 1 1 calc R U . . .
H24B H 0.073954 0.917729 0.610785 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2244(2) 0.82432(13) 0.59617(12) 0.0298(5) Uani 1 1 d . . . . .
H25A H 0.296164 0.862873 0.575902 0.036 Uiso 1 1 calc R U . . .
H25B H 0.281630 0.787914 0.631362 0.036 Uiso 1 1 calc R U . . .
O3 O 0.204(4) 0.8188(18) 0.3703(19) 0.032(2) Uani 0.431(8) 1 d . U P A 1
C26 C 0.1582(15) 0.8928(9) 0.3861(8) 0.054(2) Uani 0.431(8) 1 d . U P A 1
H26A H 0.219935 0.913562 0.430384 0.065 Uiso 0.431(8) 1 calc R U P A 1
H26B H 0.050611 0.891426 0.399131 0.065 Uiso 0.431(8) 1 calc R U P A 1
C27 C 0.1726(17) 0.9425(12) 0.3248(8) 0.0334(19) Uani 0.431(8) 1 d . U P A 1
H27A H 0.234674 0.989662 0.339279 0.040 Uiso 0.431(8) 1 calc R U P A 1
H27B H 0.071902 0.960011 0.303121 0.040 Uiso 0.431(8) 1 calc R U P A 1
C28 C 0.2543(9) 0.8890(3) 0.2680(3) 0.0355(14) Uani 0.431(8) 1 d . U P A 1
H28A H 0.193614 0.885996 0.219104 0.043 Uiso 0.431(8) 1 calc R U P A 1
H28B H 0.355676 0.911021 0.258774 0.043 Uiso 0.431(8) 1 calc R U P A 1
C29 C 0.2673(10) 0.8227(6) 0.2969(6) 0.0400(17) Uani 0.431(8) 1 d . U P A 1
H29A H 0.376384 0.808277 0.302316 0.048 Uiso 0.431(8) 1 calc R U P A 1
H29B H 0.215045 0.783385 0.262870 0.048 Uiso 0.431(8) 1 calc R U P A 1
O3A O 0.197(3) 0.8130(13) 0.3705(15) 0.0330(18) Uani 0.569(8) 1 d . U P A 2
C26A C 0.1993(6) 0.8969(5) 0.3925(5) 0.0256(11) Uani 0.569(8) 1 d . U P A 2
H26C H 0.302289 0.913603 0.411815 0.031 Uiso 0.569(8) 1 calc R U P A 2
H26D H 0.126061 0.907988 0.431321 0.031 Uiso 0.569(8) 1 calc R U P A 2
C27A C 0.1487(15) 0.9404(9) 0.3119(6) 0.0393(18) Uani 0.569(8) 1 d . U P A 2
H27C H 0.042327 0.959347 0.311622 0.047 Uiso 0.569(8) 1 calc R U P A 2
H27D H 0.215685 0.986224 0.303100 0.047 Uiso 0.569(8) 1 calc R U P A 2
C28A C 0.1643(8) 0.8796(3) 0.2537(3) 0.0458(13) Uani 0.569(8) 1 d . U P A 2
H28C H 0.065458 0.870984 0.225123 0.055 Uiso 0.569(8) 1 calc R U P A 2
H28D H 0.239432 0.896662 0.217789 0.055 Uiso 0.569(8) 1 calc R U P A 2
C29A C 0.2144(9) 0.8070(4) 0.2913(4) 0.0406(14) Uani 0.569(8) 1 d . U P A 2
H29C H 0.153892 0.761791 0.270190 0.049 Uiso 0.569(8) 1 calc R U P A 2
H29D H 0.322523 0.797210 0.282343 0.049 Uiso 0.569(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.958(4) . ?
Li1 O2 1.973(4) . ?
Li1 N2 1.956(4) . ?
Li1 O3 1.99(3) . ?
Li1 O3A 1.93(3) . ?
O1 C18 1.439(3) . ?
O1 C21 1.440(2) . ?
O2 C22 1.436(3) . ?
O2 C25 1.435(2) . ?
N1 N2 1.443(2) . ?
N1 C1 1.413(2) . ?
N1 C14 1.416(2) . ?
N2 C15 1.370(2) . ?
C1 C2 1.404(3) . ?
C1 C6 1.425(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C7 1.461(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.327(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.461(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.419(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(3) . ?
C15 C16 1.346(3) . ?
C15 C17 1.514(3) . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.508(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.501(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.503(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.512(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O3 C26 1.35(4) . ?
O3 C29 1.45(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.38(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.561(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.233(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O3A C26A 1.47(2) . ?
O3A C29A 1.43(3) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.643(15) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.466(14) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.449(8) . ?
C29A H29C 0.9900 . ?
C29A H29D 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
O1 Li1 O2 104.74(16) . . ?
O1 Li1 O3 104.8(10) . . ?
O2 Li1 O3 101.9(10) . . ?
N2 Li1 O1 116.55(18) . . ?
N2 Li1 O2 114.84(17) . . ?
N2 Li1 O3 112.5(11) . . ?
O3A Li1 O1 101.9(8) . . ?
O3A Li1 O2 102.5(8) . . ?
O3A Li1 N2 114.6(9) . . ?
C18 O1 Li1 122.35(15) . . ?
C18 O1 C21 109.42(16) . . ?
C21 O1 Li1 127.48(16) . . ?
C22 O2 Li1 122.70(16) . . ?
C25 O2 Li1 127.65(15) . . ?
C25 O2 C22 109.60(16) . . ?
C1 N1 N2 114.58(14) . . ?
C1 N1 C14 131.20(16) . . ?
C14 N1 N2 113.73(15) . . ?
N1 N2 Li1 114.44(14) . . ?
C15 N2 Li1 132.58(16) . . ?
C15 N2 N1 112.97(15) . . ?
N1 C1 C6 126.86(17) . . ?
C2 C1 N1 116.49(16) . . ?
C2 C1 C6 116.65(18) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.58(18) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.7(2) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.7(2) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C7 126.70(19) . . ?
C5 C6 C1 118.58(18) . . ?
C5 C6 C7 114.63(18) . . ?
C6 C7 H7 114.7 . . ?
C8 C7 C6 130.69(19) . . ?
C8 C7 H7 114.7 . . ?
C7 C8 H8 115.3 . . ?
C7 C8 C9 129.48(18) . . ?
C9 C8 H8 115.3 . . ?
C10 C9 C8 114.21(18) . . ?
C10 C9 C14 118.75(19) . . ?
C14 C9 C8 127.03(18) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 C9 123.7(2) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.36(19) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.60(19) . . ?
C14 C13 H13 118.7 . . ?
N1 C14 C9 127.04(18) . . ?
C13 C14 N1 116.10(17) . . ?
C13 C14 C9 116.83(18) . . ?
N2 C15 C17 111.18(16) . . ?
C16 C15 N2 129.04(18) . . ?
C16 C15 C17 119.77(18) . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 H18A 110.6 . . ?
O1 C18 H18B 110.6 . . ?
O1 C18 C19 105.50(19) . . ?
H18A C18 H18B 108.8 . . ?
C19 C18 H18A 110.6 . . ?
C19 C18 H18B 110.6 . . ?
C18 C19 H19A 111.6 . . ?
C18 C19 H19B 111.6 . . ?
H19A C19 H19B 109.4 . . ?
C20 C19 C18 101.1(2) . . ?
C20 C19 H19A 111.6 . . ?
C20 C19 H19B 111.6 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
C19 C20 C21 103.79(19) . . ?
H20A C20 H20B 109.0 . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
O1 C21 C20 105.66(19) . . ?
O1 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
C20 C21 H21A 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
O2 C22 H22A 110.3 . . ?
O2 C22 H22B 110.3 . . ?
O2 C22 C23 107.00(18) . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C22 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
C22 C23 C24 102.62(19) . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C23 C24 C25 102.98(19) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
O2 C25 C24 104.65(17) . . ?
O2 C25 H25A 110.8 . . ?
O2 C25 H25B 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C26 O3 Li1 124(2) . . ?
C26 O3 C29 106(2) . . ?
C29 O3 Li1 127(2) . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 C27 111(2) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C26 C27 C28 103.0(14) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 C27 106.9(9) . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
O3 C29 H29A 109.1 . . ?
O3 C29 H29B 109.1 . . ?
C28 C29 O3 112.6(13) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C26A O3A Li1 119.5(16) . . ?
C29A O3A Li1 128.1(15) . . ?
C29A O3A C26A 109.2(17) . . ?
O3A C26A H26C 111.4 . . ?
O3A C26A H26D 111.4 . . ?
O3A C26A C27A 101.6(13) . . ?
H26C C26A H26D 109.3 . . ?
C27A C26A H26C 111.4 . . ?
C27A C26A H26D 111.4 . . ?
C26A C27A H27C 110.7 . . ?
C26A C27A H27D 110.7 . . ?
H27C C27A H27D 108.8 . . ?
C28A C27A C26A 105.4(9) . . ?
C28A C27A H27C 110.7 . . ?
C28A C27A H27D 110.7 . . ?
C27A C28A H28C 110.1 . . ?
C27A C28A H28D 110.1 . . ?
H28C C28A H28D 108.4 . . ?
C29A C28A C27A 108.0(6) . . ?
C29A C28A H28C 110.1 . . ?
C29A C28A H28D 110.1 . . ?
O3A C29A C28A 110.0(10) . . ?
O3A C29A H29C 109.7 . . ?
O3A C29A H29D 109.7 . . ?
C28A C29A H29C 109.7 . . ?
C28A C29A H29D 109.7 . . ?
H29C C29A H29D 108.2 . . ?

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
Li1 O1 C18 C19 -149.4(2) . . . . ?
Li1 O1 C21 C20 172.4(2) . . . . ?
Li1 O2 C22 C23 173.23(19) . . . . ?
Li1 O2 C25 C24 164.37(19) . . . . ?
Li1 N2 C15 C16 -177.4(2) . . . . ?
Li1 N2 C15 C17 3.6(3) . . . . ?
Li1 O3 C26 C27 170.4(19) . . . . ?
Li1 O3 C29 C28 -167.3(18) . . . . ?
Li1 O3A C26A C27A -175.1(15) . . . . ?
Li1 O3A C29A C28A 175.7(16) . . . . ?
O1 C18 C19 C20 -35.8(3) . . . . ?
O2 C22 C23 C24 25.0(3) . . . . ?
N1 N2 C15 C16 2.1(3) . . . . ?
N1 N2 C15 C17 -176.84(15) . . . . ?
N1 C1 C2 C3 -178.67(19) . . . . ?
N1 C1 C6 C5 -179.11(19) . . . . ?
N1 C1 C6 C7 4.6(3) . . . . ?
N2 N1 C1 C2 12.5(2) . . . . ?
N2 N1 C1 C6 -166.61(17) . . . . ?
N2 N1 C14 C9 158.89(17) . . . . ?
N2 N1 C14 C13 -18.8(2) . . . . ?
C1 N1 N2 Li1 87.81(19) . . . . ?
C1 N1 N2 C15 -91.81(19) . . . . ?
C1 N1 C14 C9 -12.5(3) . . . . ?
C1 N1 C14 C13 169.77(18) . . . . ?
C1 C2 C3 C4 -3.0(3) . . . . ?
C1 C6 C7 C8 -2.9(4) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C2 C1 C6 C7 -174.47(18) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 -1.9(4) . . . . ?
C4 C5 C6 C7 174.8(2) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C6 C7 C8 C9 -4.3(4) . . . . ?
C7 C8 C9 C10 -176.1(2) . . . . ?
C7 C8 C9 C14 2.8(3) . . . . ?
C8 C9 C10 C11 177.62(19) . . . . ?
C8 C9 C14 N1 7.4(3) . . . . ?
C8 C9 C14 C13 -174.89(18) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C10 C9 C14 N1 -173.69(17) . . . . ?
C10 C9 C14 C13 4.0(3) . . . . ?
C10 C11 C12 C13 2.2(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 N1 174.25(18) . . . . ?
C12 C13 C14 C9 -3.7(3) . . . . ?
C14 N1 N2 Li1 -85.09(19) . . . . ?
C14 N1 N2 C15 95.29(18) . . . . ?
C14 N1 C1 C2 -176.16(17) . . . . ?
C14 N1 C1 C6 4.7(3) . . . . ?
C14 C9 C10 C11 -1.4(3) . . . . ?
C18 O1 C21 C20 2.2(3) . . . . ?
C18 C19 C20 C21 36.4(3) . . . . ?
C19 C20 C21 O1 -24.8(3) . . . . ?
C21 O1 C18 C19 21.4(3) . . . . ?
C22 O2 C25 C24 -18.3(2) . . . . ?
C22 C23 C24 C25 -35.2(3) . . . . ?
C23 C24 C25 O2 33.4(2) . . . . ?
C25 O2 C22 C23 -4.3(3) . . . . ?
O3 C26 C27 C28 -6(2) . . . . ?
C26 O3 C29 C28 -4(3) . . . . ?
C26 C27 C28 C29 3.6(13) . . . . ?
C27 C28 C29 O3 0.0(18) . . . . ?
C29 O3 C26 C27 6(3) . . . . ?
O3A C26A C27A C28A -14.6(16) . . . . ?
C26A O3A C29A C28A -25(2) . . . . ?
C26A C27A C28A C29A 1.0(10) . . . . ?
C27A C28A C29A O3A 13.9(14) . . . . ?
C29A O3A C26A C27A 23(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuan, n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_rodo180421a
_database_code_depnum_ccdc_archive 'CCDC 2338475'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C30 H22 Cl2 Fe N4), C6 H6'
_chemical_formula_sum            'C36 H28 Cl2 Fe N4'
_chemical_formula_weight         643.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H22 N4 Fe Cl2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8273(2)
_cell_length_b                   12.01604(12)
_cell_length_c                   20.6789(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.3288(15)
_cell_angle_gamma                90
_cell_volume                     3042.63(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12090
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.8810
_cell_measurement_theta_min      3.6060
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    5.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 -9 0.1124
4 0 9 0.0869
4 -7 -4 0.0732
-7 -4 7 0.0752
-5 0 -8 0.1080
3 4 -11 0.0913
7 4 -7 0.0587
5 -1 8 0.0847
8 1 -8 0.0286
-8 -1 8 0.0578
-7 3 -1 0.0780
-7 2 8 0.0814
8 -1 -9 0.0280
8 0 -8 0.0217
3 7 -3 0.1132
-3 5 -8 0.1042
-5 5 -3 0.0961
-7 4 8 0.0931
-6 0 11 0.0759
-1 -7 4 0.1076

_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9846 -0.0006 -9.0076 0.0108 0.1171 -0.9709
3.9846 0.0006 9.0076 -0.0108 -0.1171 0.9709
4.0111 -6.9933 -4.0069 0.2790 0.9676 0.2153
-6.9906 -4.0031 6.9784 0.9806 -0.2320 -0.1831
-4.9842 -0.0013 -8.0095 0.0992 0.0326 -1.0039
3.0006 4.0016 -10.9861 -0.8379 0.1740 -0.4651
6.9906 4.0031 -6.9784 -0.9806 0.2320 0.1831
4.9860 -0.9982 8.0075 -0.0088 0.0574 1.0158
7.9956 1.0054 -7.9827 -0.7979 0.5863 0.2519
-7.9956 -1.0054 7.9827 0.7979 -0.5863 -0.2519
-6.9943 2.9947 -1.0071 0.1368 -0.5814 -0.7829
-7.0023 1.9935 7.9908 0.4646 -0.8066 -0.1901
8.0002 -0.9933 -8.9869 -0.6435 0.8012 0.2112
7.9974 0.0060 -7.9848 -0.7075 0.6762 0.2638
2.9866 6.9985 -2.9799 -0.8980 -0.3759 0.0155
-2.9959 4.9971 -7.9954 -0.4768 -0.3181 -0.8685
-4.9985 4.9951 -2.9992 -0.2208 -0.5922 -0.7408
-7.0059 3.9924 7.9950 0.2839 -0.9865 -0.2140
-6.0035 -0.0054 10.9886 0.6625 -0.6823 0.1249
-0.9905 -6.9976 3.9837 0.8003 0.4399 0.2441

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.341
_diffrn_reflns_theta_min         3.637
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  29.00   1.00    4.00    --  -41.44  57.00 -30.00   97
  2  ω    -64.00  31.00   1.00    4.00    --  -41.44  38.00-120.00   95
  3  ω   -115.00 -10.00   1.00    4.00    --  -41.44 -77.00-150.00  105
  4  ω     24.00 109.00   1.00   20.00    --  105.04 -94.00-120.00   85
  5  ω     81.00 176.00   1.00   20.00    --  105.04  45.00 -90.00   95
  6  ω     94.00 177.00   1.00   20.00    --  105.04 125.00  90.00   83
  7  ω     24.00 109.00   1.00   20.00    --  105.04 -94.00-180.00   85
  8  ω     25.00 150.00   1.00   20.00    --  105.04 -15.00 120.00  125
  9  ω   -115.00 -10.00   1.00    4.00    --  -41.44 -77.00 -30.00  105
 10  ω      1.00  81.00   1.00    4.00    --   41.44 -99.00  60.00   80
 11  ω     74.00 178.00   1.00   20.00    --  105.04  77.00-180.00  104
 12  ω     94.00 177.00   1.00   20.00    --  105.04 125.00-150.00   83
 13  ω     77.00 130.00   1.00   20.00    --  105.04  61.00 -30.00   53
 14  ω     81.00 176.00   1.00   20.00    --  105.04  45.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0621407000
_diffrn_orient_matrix_UB_12      -0.0905994000
_diffrn_orient_matrix_UB_13      0.0262950000
_diffrn_orient_matrix_UB_21      0.0497010000
_diffrn_orient_matrix_UB_22      -0.0898185000
_diffrn_orient_matrix_UB_23      -0.0349792000
_diffrn_orient_matrix_UB_31      0.0975376000
_diffrn_orient_matrix_UB_32      -0.0118882000
_diffrn_orient_matrix_UB_33      0.0646458000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5703
_reflns_number_total             5980
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.046
_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)+(0.0568P)²+1.5495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N2, N2B}
{N1, N1B}
{N3, N3A}
{N4, N4A}
{C1, C1B}
{C3, C3B}
{C4, C4B}
{C5, C5B}
{C6, C6B}
{C11, C11B}
{C12, C12B}
{C7, C7B}
{C13, C13B}
{C8, C8B}
{C14, C14B}
{C9, C9B}
{C15, C15B}
{C16, C16B}
{C10, C10B}
{C2, C2A}
{C24, C24A}
{C28, C28A}
{C17, C17A}
{C26, C26A}
{C18, C18A}
{C30, C30A}
{C19, C19A}
{C25, C25A}
{C20, C20A}
{C27, C27A}
{C21, C21A}
{C29, C29A}
{C22, C22A}
{C23, C23A}
3. Restrained distances
 Fe1A-Cl2A \\sim Fe1B-Cl2B \\sim Fe1-Cl2
 with sigma of 0.02
 Fe1B-Cl1B \\sim Fe1A-Cl1A \\sim Fe1-Cl1
 with sigma of 0.02
 C2A-C1A \\sim C2-C1 \\sim C2B-C1B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Fe1A \\sim Cl1A \\sim Cl2A \\sim N1A \\sim N2A \\sim C1A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim
C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A: within 4A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 4A
Fe1B \\sim Cl1B \\sim Cl2B \\sim N4B \\sim N3B \\sim C17B \\sim C26B \\sim C22B
\\sim C30B \\sim C19B \\sim C24B \\sim C28B \\sim C2B \\sim C18B \\sim C20B
\\sim C23B \\sim C25B \\sim C27B \\sim C29B \\sim C21B: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
Uanis(N2) = Uanis(N2B)
Uanis(N1) = Uanis(N1B)
Uanis(N3) = Uanis(N3A)
Uanis(N4) = Uanis(N4A)
Uanis(C1) = Uanis(C1B)
Uanis(C3) = Uanis(C3B)
Uanis(C4) = Uanis(C4B)
Uanis(C5) = Uanis(C5B)
Uanis(C6) = Uanis(C6B)
Uanis(C11) = Uanis(C11B)
Uanis(C12) = Uanis(C12B)
Uanis(C7) = Uanis(C7B)
Uanis(C13) = Uanis(C13B)
Uanis(C8) = Uanis(C8B)
Uanis(C14) = Uanis(C14B)
Uanis(C9) = Uanis(C9B)
Uanis(C15) = Uanis(C15B)
Uanis(C16) = Uanis(C16B)
Uanis(C10) = Uanis(C10B)
Uanis(C2) = Uanis(C2A)
Uanis(C24) = Uanis(C24A)
Uanis(C28) = Uanis(C28A)
Uanis(C17) = Uanis(C17A)
Uanis(C26) = Uanis(C26A)
Uanis(C18) = Uanis(C18A)
Uanis(C30) = Uanis(C30A)
Uanis(C19) = Uanis(C19A)
Uanis(C25) = Uanis(C25A)
Uanis(C20) = Uanis(C20A)
Uanis(C27) = Uanis(C27A)
Uanis(C21) = Uanis(C21A)
Uanis(C29) = Uanis(C29A)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
5. Others
 1*[Sof(Fe1A)+Sof(Cl1A)+Sof(Cl2A)+Sof(N1A)+Sof(N2A)+Sof(N3A)+Sof(N4A)+Sof(C1A)+
 Sof(H1A)+Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(C9A)+Sof(H9A)+Sof(C10A)+Sof(H10A)+
 Sof(C11A)+Sof(H11A)+Sof(C12A)+Sof(H12A)+Sof(C4A)+Sof(C5A)+Sof(H5A)+Sof(C6A)+
 Sof(H6A)+Sof(C8A)+Sof(C7A)+Sof(C13A)+Sof(H13A)+Sof(C14A)+Sof(H14A)+Sof(C15A)+
 Sof(H15A)+Sof(C16A)+Sof(H16A)+Sof(C17A)+Sof(C18A)+Sof(C19A)+Sof(H19A)+
 Sof(C20A)+Sof(H20A)+Sof(C21A)+Sof(C22A)+Sof(C23A)+Sof(H23A)+Sof(C24A)+
 Sof(H24A)+Sof(C25A)+Sof(H25A)+Sof(C26A)+Sof(H26A)+Sof(C27A)+Sof(H27A)+
 Sof(C28A)+Sof(H28A)+Sof(C29A)+Sof(H29A)+Sof(C30A)+Sof(H30A)]+1*[Sof(Fe1B)+
 Sof(Cl1B)+Sof(Cl2B)+Sof(N4B)+Sof(N1B)+Sof(N3B)+Sof(N2B)+Sof(C17B)+Sof(C23B)+
 Sof(H23B)+Sof(C24B)+Sof(H24B)+Sof(C25B)+Sof(H25B)+Sof(C26B)+Sof(H26B)+
 Sof(C18B)+Sof(C13B)+Sof(H13B)+Sof(C22B)+Sof(C21B)+Sof(C27B)+Sof(H27B)+
 Sof(C28B)+Sof(H28B)+Sof(C29B)+Sof(H29B)+Sof(C30B)+Sof(H30B)+Sof(C15B)+
 Sof(H15B)+Sof(C19B)+Sof(H19B)+Sof(C1B)+Sof(H1B)+Sof(C3B)+Sof(C5B)+Sof(H5B)+
 Sof(C7B)+Sof(C9B)+Sof(H9B)+Sof(C11B)+Sof(H11B)+Sof(C2B)+Sof(H2B)+Sof(C4B)+
 Sof(C6B)+Sof(H6B)+Sof(C8B)+Sof(C10B)+Sof(H10B)+Sof(C12B)+Sof(H12B)+Sof(C14B)+
 Sof(H14B)+Sof(C16B)+Sof(H16B)+Sof(C20B)+Sof(H20B)]+1*[Sof(Fe1)+Sof(Cl1)+
 Sof(Cl2)+Sof(N2)+Sof(N3)+Sof(N1)+Sof(N4)+Sof(C8)+Sof(C9)+Sof(H9)+Sof(C10)+
 Sof(H10)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12)+Sof(C13)+Sof(H13)+Sof(C6)+Sof(H6)+
 Sof(C1)+Sof(H1)+Sof(C2)+Sof(H2)+Sof(C3)+Sof(C5)+Sof(H5)+Sof(C7)+Sof(C14)+
 Sof(H14)+Sof(C4)+Sof(C15)+Sof(H15)+Sof(C16)+Sof(H16)+Sof(C17)+Sof(C18)+
 Sof(C19)+Sof(H19)+Sof(C20)+Sof(H20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(H23)+
 Sof(C24)+Sof(H24)+Sof(C25)+Sof(H25)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(H27)+
 Sof(C28)+Sof(H28)+Sof(C29)+Sof(H29)+Sof(C30)+Sof(H30)]=1 with esd of 0.000001
 Sof(Fe1A)=Sof(Cl1A)=Sof(Cl2A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(C1A)=
 Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C8A)=Sof(C7A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=FVAR(1)
 Sof(Fe1)=Sof(Cl1)=Sof(Cl2)=Sof(N2)=Sof(N3)=Sof(N1)=Sof(N4)=Sof(C8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=Sof(C6)=Sof(H6)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C5)=
 Sof(H5)=Sof(C7)=Sof(C14)=Sof(H14)=Sof(C4)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(2)
 Sof(Fe1B)=Sof(Cl1B)=Sof(Cl2B)=Sof(N4B)=Sof(N1B)=Sof(N3B)=Sof(N2B)=Sof(C17B)=
 Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=
 Sof(H26B)=Sof(C18B)=Sof(C13B)=Sof(H13B)=Sof(C22B)=Sof(C21B)=Sof(C27B)=
 Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=
 Sof(C15B)=Sof(H15B)=Sof(C19B)=Sof(H19B)=Sof(C1B)=Sof(H1B)=Sof(C3B)=Sof(C5B)=
 Sof(H5B)=Sof(C7B)=Sof(C9B)=Sof(H9B)=Sof(C11B)=Sof(H11B)=Sof(C2B)=Sof(H2B)=
 Sof(C4B)=Sof(C6B)=Sof(H6B)=Sof(C8B)=Sof(C10B)=Sof(H10B)=Sof(C12B)=Sof(H12B)=
 Sof(C14B)=Sof(H14B)=Sof(C16B)=Sof(H16B)=Sof(C20B)=Sof(H20B)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C5A(H5A),
 C6A(H6A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C19A(H19A),
 C20A(H20A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A), C23B(H23B), C24B(H24B), C25B(H25B),
 C26B(H26B), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C9(H9),
  C10(H10), C13B(H13B), C11(H11), C27B(H27B), C28B(H28B), C29B(H29B),
 C30B(H30B), C12(H12), C13(H13), C6(H6), C1(H1), C15B(H15B), C2(H2), C19B(H19B),
  C1B(H1B), C5B(H5B), C5(H5), C9B(H9B), C11B(H11B), C14(H14), C15(H15),
 C2B(H2B), C16(H16), C6B(H6B), C19(H19), C10B(H10B), C20(H20), C12B(H12B),
 C14B(H14B), C16B(H16B), C23(H23), C24(H24), C20B(H20B), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30)
6.b Fitted hexagon refined as free rotating group:
 C3A(C9A,C10A,C11A,C12A,C4A), C8A(C7A,C13A,C14A,C15A,C16A), C17B(C23B,C24B,
 C25B,C26B,C18B), C22B(C21B,C27B,C28B,C29B,C30B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58963(9) 0.35198(5) 0.34583(3) 0.01510(15) Uani 0.7821(13) 1 d D . P A
1
Fe1A Fe 0.6161(5) 0.3470(5) 0.3425(4) 0.0210(16) Uiso 0.1171(14) 1 d D U P B 2
Cl1A Cl 0.6909(11) 0.3249(12) 0.2621(6) 0.036(3) Uiso 0.1171(14) 1 d D U P B 2
Cl2A Cl 0.4385(7) 0.3121(8) 0.3320(5) 0.045(3) Uiso 0.1171(14) 1 d D U P B 2
N1A N 0.7247(13) 0.2829(11) 0.4347(7) 0.020(3) Uiso 0.1171(14) 1 d . U P B 2
N2A N 0.7548(10) 0.1763(10) 0.4481(6) 0.017(2) Uiso 0.1171(14) 1 d . U P B 2
N3A N 0.65999(14) 0.49850(13) 0.40186(8) 0.0193(4) Uani 0.1171(14) 1 d . . P B
2
N4A N 0.65282(14) 0.60712(13) 0.37834(8) 0.0183(3) Uani 0.1171(14) 1 d . . P B
2
C1A C 0.7686(17) 0.3620(12) 0.4764(10) 0.022(4) Uiso 0.1171(14) 1 d D U P B 2
H1A H 0.827449 0.347136 0.515988 0.027 Uiso 0.1171(14) 1 calc R U P B 2
C2A C 0.7250(2) 0.47554(16) 0.46104(11) 0.0216(4) Uani 0.1171(14) 1 d D . P B 2
H2A H 0.744742 0.531848 0.494742 0.026 Uiso 0.1171(14) 1 calc R U P B 2
C3A C 0.6876(11) 0.0936(10) 0.4061(7) 0.016(4) Uiso 0.1171(14) 1 d G U P B 2
C9A C 0.7068(10) 0.0555(13) 0.3472(8) 0.022(3) Uiso 0.1171(14) 1 d G U P B 2
H9A H 0.768765 0.081040 0.335369 0.026 Uiso 0.1171(14) 1 calc R U P B 2
C10A C 0.6352(15) -0.0198(14) 0.3056(6) 0.024(5) Uiso 0.1171(14) 1 d G U P B 2
H10A H 0.648263 -0.045821 0.265364 0.028 Uiso 0.1171(14) 1 calc R U P B 2
C11A C 0.5445(13) -0.0571(12) 0.3230(8) 0.036(6) Uiso 0.1171(14) 1 d G U P B 2
H11A H 0.495552 -0.108632 0.294555 0.043 Uiso 0.1171(14) 1 calc R U P B 2
C12A C 0.5253(10) -0.0191(13) 0.3819(9) 0.037(4) Uiso 0.1171(14) 1 d G U P B 2
H12A H 0.463345 -0.044585 0.393752 0.044 Uiso 0.1171(14) 1 calc R U P B 2
C4A C 0.5969(12) 0.0563(12) 0.4235(6) 0.022(3) Uiso 0.1171(14) 1 d G U P B 2
C5A C 0.5693(15) 0.0888(16) 0.4882(9) 0.032(3) Uiso 0.1171(14) 1 d . U P B 2
H5A H 0.494719 0.083488 0.486763 0.038 Uiso 0.1171(14) 1 calc R U P B 2
C6A C 0.6356(16) 0.1220(16) 0.5434(10) 0.034(3) Uiso 0.1171(14) 1 d . U P B 2
H6A H 0.600674 0.145088 0.575686 0.041 Uiso 0.1171(14) 1 calc R U P B 2
C8A C 0.8095(13) 0.1442(11) 0.5178(6) 0.025(4) Uiso 0.1171(14) 1 d G U P B 2
C7A C 0.7609(10) 0.1329(12) 0.5692(9) 0.030(3) Uiso 0.1171(14) 1 d G U P B 2
C13A C 0.8247(12) 0.1099(13) 0.6350(7) 0.034(5) Uiso 0.1171(14) 1 d G U P B 2
H13A H 0.791528 0.102179 0.670095 0.041 Uiso 0.1171(14) 1 calc R U P B 2
C14A C 0.9371(12) 0.0981(14) 0.6493(5) 0.036(5) Uiso 0.1171(14) 1 d G U P B 2
H14A H 0.980753 0.082375 0.694231 0.043 Uiso 0.1171(14) 1 calc R U P B 2
C15A C 0.9858(10) 0.1094(13) 0.5979(7) 0.041(5) Uiso 0.1171(14) 1 d G U P B 2
H15A H 1.062573 0.101356 0.607683 0.050 Uiso 0.1171(14) 1 calc R U P B 2
C16A C 0.9220(14) 0.1324(12) 0.5321(6) 0.032(3) Uiso 0.1171(14) 1 d G U P B 2
H16A H 0.955168 0.140141 0.496998 0.039 Uiso 0.1171(14) 1 calc R U P B 2
C17A C 0.68113(19) 0.69422(17) 0.42878(11) 0.0197(4) Uani 0.1171(14) 1 d . . P
B 2
C18A C 0.61940(19) 0.70604(17) 0.47361(14) 0.0226(4) Uani 0.1171(14) 1 d . . P
B 2
C19A C 0.5190(2) 0.64372(17) 0.46748(12) 0.0266(5) Uani 0.1171(14) 1 d . . P B
2
H19A H 0.503692 0.624416 0.508262 0.032 Uiso 0.1171(14) 1 calc R U P B 2
C20A C 0.44659(18) 0.61146(18) 0.40903(12) 0.0273(5) Uani 0.1171(14) 1 d . . P
B 2
H20A H 0.384146 0.572211 0.412423 0.033 Uiso 0.1171(14) 1 calc R U P B 2
C21A C 0.4541(2) 0.63060(17) 0.34075(11) 0.0232(5) Uani 0.1171(14) 1 d . . P B
2
C22A C 0.55282(18) 0.62942(16) 0.32554(12) 0.0198(4) Uani 0.1171(14) 1 d . . P
B 2
C23A C 0.7691(2) 0.76293(17) 0.43122(12) 0.0237(4) Uani 0.1171(14) 1 d . . P B
2
H23A H 0.808832 0.754456 0.399379 0.028 Uiso 0.1171(14) 1 calc R U P B 2
C24A C 0.7983(2) 0.8446(2) 0.48122(15) 0.0287(6) Uani 0.1171(14) 1 d . . P B 2
H24A H 0.856278 0.894449 0.482372 0.034 Uiso 0.1171(14) 1 calc R U P B 2
C25A C 0.7430(3) 0.8535(2) 0.52929(15) 0.0276(8) Uani 0.1171(14) 1 d . . P B 2
H25A H 0.765664 0.906930 0.564542 0.033 Uiso 0.1171(14) 1 calc R U P B 2
C26A C 0.6552(2) 0.7850(2) 0.52620(15) 0.0284(6) Uani 0.1171(14) 1 d . . P B 2
H26A H 0.618479 0.790969 0.559750 0.034 Uiso 0.1171(14) 1 calc R U P B 2
C27A C 0.3586(2) 0.65410(19) 0.28726(15) 0.0305(5) Uani 0.1171(14) 1 d . . P B
2
H27A H 0.289638 0.653004 0.295571 0.037 Uiso 0.1171(14) 1 calc R U P B 2
C28A C 0.3639(2) 0.6786(3) 0.22331(17) 0.0310(7) Uani 0.1171(14) 1 d . . P B 2
H28A H 0.299175 0.696212 0.188218 0.037 Uiso 0.1171(14) 1 calc R U P B 2
C29A C 0.4634(3) 0.6775(2) 0.21004(15) 0.0302(7) Uani 0.1171(14) 1 d . . P B 2
H29A H 0.466383 0.693393 0.165623 0.036 Uiso 0.1171(14) 1 calc R U P B 2
C30A C 0.5592(2) 0.65324(17) 0.26109(13) 0.0243(5) Uani 0.1171(14) 1 d . . P B
2
H30A H 0.627564 0.653002 0.252043 0.029 Uiso 0.1171(14) 1 calc R U P B 2
Fe1B Fe 0.5641(5) 0.3558(5) 0.3537(3) 0.0204(17) Uiso 0.1007(15) 1 d D U P C 3
Cl1B Cl 0.6662(7) 0.3576(8) 0.2819(5) 0.051(3) Uiso 0.1007(15) 1 d D U P C 3
Cl1 Cl 0.68117(15) 0.32411(14) 0.27155(8) 0.0313(3) Uani 0.7821(13) 1 d D . P A
1
Cl2 Cl 0.41048(15) 0.33232(13) 0.32741(6) 0.0281(3) Uani 0.7821(13) 1 d D . P A
1
Cl2B Cl 0.3883(9) 0.3220(12) 0.3259(7) 0.039(4) Uiso 0.1007(15) 1 d D U P C 3
N2 N 0.66625(15) 0.17900(14) 0.46522(9) 0.0214(4) Uani 0.7821(13) 1 d . . P A 1
N4B N 0.5711(14) 0.5983(14) 0.4068(8) 0.026(3) Uiso 0.1007(15) 1 d . U P C 3
N1B N 0.67278(17) 0.28702(14) 0.44385(9) 0.0207(4) Uani 0.1007(15) 1 d . . P C
3
N3B N 0.6073(16) 0.4976(15) 0.4175(9) 0.028(3) Uiso 0.1007(15) 1 d . U P C 3
N3 N 0.65999(14) 0.49850(13) 0.40186(8) 0.0193(4) Uani 0.7821(13) 1 d . . P A 1
N1 N 0.67278(17) 0.28702(14) 0.44385(9) 0.0207(4) Uani 0.7821(13) 1 d . . P A 1
N4 N 0.65282(14) 0.60712(13) 0.37834(8) 0.0183(3) Uani 0.7821(13) 1 d . . P A 1
N2B N 0.66625(15) 0.17900(14) 0.46522(9) 0.0214(4) Uani 0.1007(15) 1 d . . P C
3
C8 C 0.7447(2) 0.14601(16) 0.52839(12) 0.0238(5) Uani 0.7821(13) 1 d . . P A 1
C17B C 0.6297(14) 0.6950(12) 0.4424(9) 0.021(4) Uiso 0.1007(15) 1 d G U P C 3
C23B C 0.6117(13) 0.7253(17) 0.5030(10) 0.032(4) Uiso 0.1007(15) 1 d G U P C 3
H23B H 0.554578 0.691150 0.516422 0.038 Uiso 0.1007(15) 1 calc R U P C 3
C24B C 0.677(2) 0.806(2) 0.5441(8) 0.038(7) Uiso 0.1007(15) 1 d G U P C 3
H24B H 0.664845 0.826291 0.585528 0.045 Uiso 0.1007(15) 1 calc R U P C 3
C25B C 0.761(2) 0.856(2) 0.5245(11) 0.030(8) Uiso 0.1007(15) 1 d G U P C 3
H25B H 0.805462 0.910452 0.552518 0.036 Uiso 0.1007(15) 1 calc R U P C 3
C26B C 0.7787(15) 0.8253(19) 0.4638(11) 0.026(6) Uiso 0.1007(15) 1 d G U P C 3
H26B H 0.835813 0.859474 0.450401 0.031 Uiso 0.1007(15) 1 calc R U P C 3
C18B C 0.7132(16) 0.7450(16) 0.4228(7) 0.018(3) Uiso 0.1007(15) 1 d G U P C 3
C31 C 1.0437(3) 0.4662(2) 0.61213(16) 0.0530(7) Uani 1 1 d . . . . .
H31 H 1.107385 0.451807 0.599030 0.064 Uiso 1 1 calc R U . . .
C32 C 0.9846(3) 0.5638(2) 0.59147(15) 0.0575(8) Uani 1 1 d . . . . .
H32 H 1.007334 0.615891 0.563832 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8937(2) 0.5842(2) 0.61121(13) 0.0505(7) Uani 1 1 d . . . . .
H33 H 0.853404 0.650774 0.597180 0.061 Uiso 1 1 calc R U . . .
C34 C 0.85980(19) 0.5088(2) 0.65142(13) 0.0442(6) Uani 1 1 d . . . . .
H34 H 0.796984 0.523541 0.665382 0.053 Uiso 1 1 calc R U . . .
C35 C 0.91867(19) 0.4118(2) 0.67096(12) 0.0370(5) Uani 1 1 d . . . . .
H35 H 0.895636 0.359197 0.698185 0.044 Uiso 1 1 calc R U . . .
C36 C 1.00964(19) 0.39070(18) 0.65151(12) 0.0366(5) Uani 1 1 d . . . . .
H36 H 1.049429 0.323728 0.665243 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5483(2) 0.04344(18) 0.39076(12) 0.0276(5) Uani 0.7821(13) 1 d . . P A 1
H9 H 0.494895 0.056595 0.413290 0.033 Uiso 0.7821(13) 1 calc R U P A 1
C10 C 0.5275(2) -0.0311(2) 0.33709(14) 0.0322(6) Uani 0.7821(13) 1 d . . P A 1
H10 H 0.460547 -0.070989 0.323574 0.039 Uiso 0.7821(13) 1 calc R U P A 1
C13B C 0.9284(2) 0.10805(19) 0.59491(13) 0.0324(5) Uani 0.1007(15) 1 d . . P C
3
H13B H 1.003781 0.099508 0.599176 0.039 Uiso 0.1007(15) 1 calc R U P C 3
C11 C 0.6041(3) -0.0468(2) 0.30366(13) 0.0333(7) Uani 0.7821(13) 1 d . . P A 1
H11 H 0.588403 -0.095764 0.265899 0.040 Uiso 0.7821(13) 1 calc R U P A 1
C22B C 0.5029(16) 0.6301(13) 0.3402(7) 0.020(4) Uiso 0.1007(15) 1 d G U P C 3
C21B C 0.5483(11) 0.6630(14) 0.2901(10) 0.016(3) Uiso 0.1007(15) 1 d G U P C 3
C27B C 0.4811(17) 0.687(2) 0.2252(9) 0.032(6) Uiso 0.1007(15) 1 d G U P C 3
H27B H 0.512175 0.709023 0.190958 0.038 Uiso 0.1007(15) 1 calc R U P C 3
C28B C 0.3684(15) 0.677(2) 0.2106(8) 0.032(7) Uiso 0.1007(15) 1 d G U P C 3
H28B H 0.322505 0.693309 0.166262 0.039 Uiso 0.1007(15) 1 calc R U P C 3
C29B C 0.3230(11) 0.6443(18) 0.2607(11) 0.035(5) Uiso 0.1007(15) 1 d G U P C 3
H29B H 0.245991 0.637947 0.250700 0.043 Uiso 0.1007(15) 1 calc R U P C 3
C30B C 0.3902(17) 0.6208(13) 0.3256(9) 0.029(4) Uiso 0.1007(15) 1 d G U P C 3
H30B H 0.359147 0.598300 0.359836 0.035 Uiso 0.1007(15) 1 calc R U P C 3
C12 C 0.7037(2) 0.0072(2) 0.32393(13) 0.0313(5) Uani 0.7821(13) 1 d . . P A 1
H12 H 0.755279 -0.003918 0.299747 0.038 Uiso 0.7821(13) 1 calc R U P A 1
C13 C 0.9284(2) 0.10805(19) 0.59491(13) 0.0324(5) Uani 0.7821(13) 1 d . . P A 1
H13 H 1.003781 0.099508 0.599176 0.039 Uiso 0.7821(13) 1 calc R U P A 1
C6 C 0.8931(2) 0.14584(19) 0.47175(13) 0.0310(5) Uani 0.7821(13) 1 d . . P A 1
H6 H 0.965800 0.172283 0.480404 0.037 Uiso 0.7821(13) 1 calc R U P A 1
C1 C 0.7289(2) 0.36110(17) 0.48504(12) 0.0224(5) Uani 0.7821(13) 1 d D . P A 1
H1 H 0.771345 0.341567 0.529611 0.027 Uiso 0.7821(13) 1 calc R U P A 1
C15B C 0.7834(3) 0.1086(2) 0.64669(12) 0.0343(6) Uani 0.1007(15) 1 d . . P C 3
H15B H 0.759657 0.099370 0.685704 0.041 Uiso 0.1007(15) 1 calc R U P C 3
C2 C 0.7250(2) 0.47554(16) 0.46104(11) 0.0216(4) Uani 0.7821(13) 1 d D . P A 1
H2 H 0.769131 0.531650 0.488274 0.026 Uiso 0.7821(13) 1 calc R U P A 1
C19B C 0.7339(14) 0.7162(14) 0.3625(9) 0.029(3) Uiso 0.1007(15) 1 d . U P C 3
H19B H 0.808187 0.716718 0.363042 0.035 Uiso 0.1007(15) 1 calc R U P C 3
C1B C 0.7289(2) 0.36110(17) 0.48504(12) 0.0224(5) Uani 0.1007(15) 1 d D . P C 3
H1B H 0.791049 0.341959 0.521640 0.027 Uiso 0.1007(15) 1 calc R U P C 3
C3B C 0.6476(2) 0.09840(16) 0.41116(10) 0.0203(5) Uani 0.1007(15) 1 d . . P C 3
C5B C 0.8390(2) 0.1245(2) 0.40696(13) 0.0302(5) Uani 0.1007(15) 1 d . . P C 3
H5B H 0.876254 0.140835 0.374657 0.036 Uiso 0.1007(15) 1 calc R U P C 3
C3 C 0.6476(2) 0.09840(16) 0.41116(10) 0.0203(5) Uani 0.7821(13) 1 d . . P A 1
C7B C 0.8540(2) 0.13340(17) 0.53071(12) 0.0255(5) Uani 0.1007(15) 1 d . . P C 3
C5 C 0.8390(2) 0.1245(2) 0.40696(13) 0.0302(5) Uani 0.7821(13) 1 d . . P A 1
H5 H 0.876254 0.140835 0.374657 0.036 Uiso 0.7821(13) 1 calc R U P A 1
C9B C 0.5483(2) 0.04344(18) 0.39076(12) 0.0276(5) Uani 0.1007(15) 1 d . . P C 3
H9B H 0.494895 0.056595 0.413290 0.033 Uiso 0.1007(15) 1 calc R U P C 3
C7 C 0.8540(2) 0.13340(17) 0.53071(12) 0.0255(5) Uani 0.7821(13) 1 d . . P A 1
C11B C 0.6041(3) -0.0468(2) 0.30366(13) 0.0333(7) Uani 0.1007(15) 1 d . . P C 3
H11B H 0.588403 -0.095764 0.265899 0.040 Uiso 0.1007(15) 1 calc R U P C 3
C14 C 0.8929(3) 0.0956(2) 0.65122(12) 0.0330(6) Uani 0.7821(13) 1 d . . P A 1
H14 H 0.944033 0.077956 0.693659 0.040 Uiso 0.7821(13) 1 calc R U P A 1
C4 C 0.72874(19) 0.07874(18) 0.38037(13) 0.0241(5) Uani 0.7821(13) 1 d . . P A
1
C15 C 0.7834(3) 0.1086(2) 0.64669(12) 0.0343(6) Uani 0.7821(13) 1 d . . P A 1
H15 H 0.759657 0.099370 0.685704 0.041 Uiso 0.7821(13) 1 calc R U P A 1
C2B C 0.6909(17) 0.4766(13) 0.4720(11) 0.032(5) Uiso 0.1007(15) 1 d D U P C 3
H2B H 0.725347 0.534876 0.501800 0.038 Uiso 0.1007(15) 1 calc R U P C 3
C16 C 0.7089(2) 0.13506(18) 0.58472(12) 0.0292(5) Uani 0.7821(13) 1 d . . P A 1
H16 H 0.634006 0.145541 0.581136 0.035 Uiso 0.7821(13) 1 calc R U P A 1
C4B C 0.72874(19) 0.07874(18) 0.38037(13) 0.0241(5) Uani 0.1007(15) 1 d . . P C
3
C17 C 0.68113(19) 0.69422(17) 0.42878(11) 0.0197(4) Uani 0.7821(13) 1 d . . P A
1
C6B C 0.8931(2) 0.14584(19) 0.47175(13) 0.0310(5) Uani 0.1007(15) 1 d . . P C 3
H6B H 0.965800 0.172283 0.480404 0.037 Uiso 0.1007(15) 1 calc R U P C 3
C18 C 0.61940(19) 0.70604(17) 0.47361(14) 0.0226(4) Uani 0.7821(13) 1 d . . P A
1
C8B C 0.7447(2) 0.14601(16) 0.52839(12) 0.0238(5) Uani 0.1007(15) 1 d . . P C 3
C19 C 0.5190(2) 0.64372(17) 0.46748(12) 0.0266(5) Uani 0.7821(13) 1 d . . P A 1
H19 H 0.503692 0.624416 0.508262 0.032 Uiso 0.7821(13) 1 calc R U P A 1
C10B C 0.5275(2) -0.0311(2) 0.33709(14) 0.0322(6) Uani 0.1007(15) 1 d . . P C 3
H10B H 0.460547 -0.070989 0.323574 0.039 Uiso 0.1007(15) 1 calc R U P C 3
C20 C 0.44659(18) 0.61146(18) 0.40903(12) 0.0273(5) Uani 0.7821(13) 1 d . . P A
1
H20 H 0.384146 0.572211 0.412423 0.033 Uiso 0.7821(13) 1 calc R U P A 1
C12B C 0.7037(2) 0.0072(2) 0.32393(13) 0.0313(5) Uani 0.1007(15) 1 d . . P C 3
H12B H 0.755279 -0.003918 0.299747 0.038 Uiso 0.1007(15) 1 calc R U P C 3
C21 C 0.4541(2) 0.63060(17) 0.34075(11) 0.0232(5) Uani 0.7821(13) 1 d . . P A 1
C14B C 0.8929(3) 0.0956(2) 0.65122(12) 0.0330(6) Uani 0.1007(15) 1 d . . P C 3
H14B H 0.944033 0.077956 0.693659 0.040 Uiso 0.1007(15) 1 calc R U P C 3
C22 C 0.55282(18) 0.62942(16) 0.32554(12) 0.0198(4) Uani 0.7821(13) 1 d . . P A
1
C16B C 0.7089(2) 0.13506(18) 0.58472(12) 0.0292(5) Uani 0.1007(15) 1 d . . P C
3
H16B H 0.634006 0.145541 0.581136 0.035 Uiso 0.1007(15) 1 calc R U P C 3
C23 C 0.7691(2) 0.76293(17) 0.43122(12) 0.0237(4) Uani 0.7821(13) 1 d . . P A 1
H23 H 0.808832 0.754456 0.399379 0.028 Uiso 0.7821(13) 1 calc R U P A 1
C24 C 0.7983(2) 0.8446(2) 0.48122(15) 0.0287(6) Uani 0.7821(13) 1 d . . P A 1
H24 H 0.856278 0.894449 0.482372 0.034 Uiso 0.7821(13) 1 calc R U P A 1
C20B C 0.6557(11) 0.6860(11) 0.3000(7) 0.037(4) Uiso 0.1007(15) 1 d . U P C 3
H20B H 0.681331 0.681467 0.261428 0.044 Uiso 0.1007(15) 1 calc R U P C 3
C25 C 0.7430(3) 0.8535(2) 0.52929(15) 0.0276(8) Uani 0.7821(13) 1 d . . P A 1
H25 H 0.765664 0.906930 0.564542 0.033 Uiso 0.7821(13) 1 calc R U P A 1
C26 C 0.6552(2) 0.7850(2) 0.52620(15) 0.0284(6) Uani 0.7821(13) 1 d . . P A 1
H26 H 0.618479 0.790969 0.559750 0.034 Uiso 0.7821(13) 1 calc R U P A 1
C27 C 0.3586(2) 0.65410(19) 0.28726(15) 0.0305(5) Uani 0.7821(13) 1 d . . P A 1
H27 H 0.289638 0.653004 0.295571 0.037 Uiso 0.7821(13) 1 calc R U P A 1
C28 C 0.3639(2) 0.6786(3) 0.22331(17) 0.0310(7) Uani 0.7821(13) 1 d . . P A 1
H28 H 0.299175 0.696212 0.188218 0.037 Uiso 0.7821(13) 1 calc R U P A 1
C29 C 0.4634(3) 0.6775(2) 0.21004(15) 0.0302(7) Uani 0.7821(13) 1 d . . P A 1
H29 H 0.466383 0.693393 0.165623 0.036 Uiso 0.7821(13) 1 calc R U P A 1
C30 C 0.5592(2) 0.65324(17) 0.26109(13) 0.0243(5) Uani 0.7821(13) 1 d . . P A 1
H30 H 0.627564 0.653002 0.252043 0.029 Uiso 0.7821(13) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2193(19) . ?
Fe1 Cl2 2.227(2) . ?
Fe1 N3 2.1526(17) . ?
Fe1 N1 2.1372(18) . ?
Fe1A Cl1A 2.169(10) . ?
Fe1A Cl2A 2.263(9) . ?
Fe1A N1A 2.141(16) . ?
Fe1A N3A 2.174(7) . ?
N1A N2A 1.343(19) . ?
N1A C1A 1.29(2) . ?
N2A C3A 1.427(17) . ?
N2A C8A 1.454(16) . ?
N3A N4A 1.386(2) . ?
N3A C2A 1.289(3) . ?
N4A C17A 1.445(3) . ?
N4A C22A 1.440(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.474(14) . ?
C2A H2A 0.9500 . ?
C3A C9A 1.3900 . ?
C3A C4A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C4A 1.3900 . ?
C4A C5A 1.53(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.27(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.54(2) . ?
C8A C7A 1.3900 . ?
C8A C16A 1.3900 . ?
C7A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.394(3) . ?
C17A C23A 1.387(3) . ?
C18A C19A 1.462(3) . ?
C18A C26A 1.413(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.344(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.462(3) . ?
C21A C22A 1.393(3) . ?
C21A C27A 1.413(4) . ?
C22A C30A 1.389(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.393(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.386(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.382(4) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.376(5) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.383(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.391(4) . ?
C30A H30A 0.9500 . ?
Fe1B Cl1B 2.253(9) . ?
Fe1B Cl2B 2.192(10) . ?
Fe1B N1B 2.134(7) . ?
Fe1B N3B 2.126(19) . ?
N2 N1 1.382(2) . ?
N2 C8 1.447(3) . ?
N2 C3 1.444(3) . ?
N4B N3B 1.29(2) . ?
N4B C17B 1.46(2) . ?
N4B C22B 1.45(2) . ?
N1B N2B 1.382(2) . ?
N1B C1B 1.292(3) . ?
N3B C2B 1.33(3) . ?
N3 N4 1.386(2) . ?
N3 C2 1.289(3) . ?
N1 C1 1.292(3) . ?
N4 C17 1.445(3) . ?
N4 C22 1.440(3) . ?
N2B C3B 1.444(3) . ?
N2B C8B 1.447(3) . ?
C8 C7 1.397(4) . ?
C8 C16 1.379(3) . ?
C17B C23B 1.3900 . ?
C17B C18B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C18B 1.3900 . ?
C18B C19B 1.39(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.374(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(3) . ?
C36 H36 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C9 C3 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(5) . ?
C13B H13B 0.9500 . ?
C13B C7B 1.418(4) . ?
C13B C14B 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C22B C21B 1.3900 . ?
C22B C30B 1.3900 . ?
C21B C27B 1.3900 . ?
C21B C20B 1.360(19) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C12 H12 0.9500 . ?
C12 C4 1.407(3) . ?
C13 H13 0.9500 . ?
C13 C7 1.418(4) . ?
C13 C14 1.379(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.337(4) . ?
C6 C7 1.458(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.458(3) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.388(5) . ?
C15B C16B 1.388(3) . ?
C2 H2 0.9500 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.43(2) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.469(15) . ?
C3B C9B 1.384(4) . ?
C3B C4B 1.393(3) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.464(3) . ?
C5B C6B 1.337(4) . ?
C3 C4 1.393(3) . ?
C7B C6B 1.458(4) . ?
C7B C8B 1.397(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.464(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.389(4) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.373(5) . ?
C11B C12B 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C2B H2B 0.9500 . ?
C16 H16 0.9500 . ?
C4B C12B 1.407(3) . ?
C17 C18 1.394(3) . ?
C17 C23 1.387(3) . ?
C6B H6B 0.9500 . ?
C18 C19 1.462(3) . ?
C18 C26 1.413(4) . ?
C8B C16B 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.344(3) . ?
C10B H10B 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.462(3) . ?
C12B H12B 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C27 1.413(4) . ?
C14B H14B 0.9500 . ?
C22 C30 1.389(3) . ?
C16B H16B 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C20B H20B 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?

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
Cl1 Fe1 Cl2 126.68(6) . . ?
N3 Fe1 Cl1 105.81(8) . . ?
N3 Fe1 Cl2 115.13(7) . . ?
N1 Fe1 Cl1 112.57(8) . . ?
N1 Fe1 Cl2 108.76(8) . . ?
N1 Fe1 N3 77.14(7) . . ?
Cl1A Fe1A Cl2A 124.5(5) . . ?
Cl1A Fe1A N3A 115.9(5) . . ?
N1A Fe1A Cl1A 108.6(6) . . ?
N1A Fe1A Cl2A 112.9(6) . . ?
N1A Fe1A N3A 79.0(4) . . ?
N3A Fe1A Cl2A 107.1(3) . . ?
N2A N1A Fe1A 126.8(10) . . ?
C1A N1A Fe1A 111.6(11) . . ?
C1A N1A N2A 121.4(14) . . ?
N1A N2A C3A 117.0(12) . . ?
N1A N2A C8A 118.8(12) . . ?
C3A N2A C8A 116.3(12) . . ?
N4A N3A Fe1A 127.7(2) . . ?
C2A N3A Fe1A 110.0(2) . . ?
C2A N3A N4A 119.43(17) . . ?
N3A N4A C17A 116.89(16) . . ?
N3A N4A C22A 113.09(16) . . ?
C22A N4A C17A 112.83(15) . . ?
N1A C1A H1A 120.9 . . ?
N1A C1A C2A 118.3(15) . . ?
C2A C1A H1A 120.9 . . ?
N3A C2A C1A 120.0(8) . . ?
N3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C9A C3A N2A 122.0(13) . . ?
C9A C3A C4A 120.0 . . ?
C4A C3A N2A 117.9(13) . . ?
C3A C9A H9A 120.0 . . ?
C3A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C4A C12A C11A 120.0 . . ?
C4A C12A H12A 120.0 . . ?
C3A C4A C5A 124.9(13) . . ?
C12A C4A C3A 120.0 . . ?
C12A C4A C5A 115.1(13) . . ?
C4A C5A H5A 116.6 . . ?
C6A C5A C4A 126.7(17) . . ?
C6A C5A H5A 116.6 . . ?
C5A C6A H6A 113.2 . . ?
C5A C6A C7A 133.6(18) . . ?
C7A C6A H6A 113.2 . . ?
C7A C8A N2A 126.1(12) . . ?
C7A C8A C16A 120.0 . . ?
C16A C8A N2A 113.7(12) . . ?
C8A C7A C6A 113.7(13) . . ?
C8A C7A C13A 120.0 . . ?
C13A C7A C6A 124.9(13) . . ?
C7A C13A H13A 120.0 . . ?
C14A C13A C7A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C8A C16A H16A 120.0 . . ?
C15A C16A C8A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C18A C17A N4A 118.9(2) . . ?
C23A C17A N4A 118.9(2) . . ?
C23A C17A C18A 122.17(19) . . ?
C17A C18A C19A 123.4(2) . . ?
C17A C18A C26A 117.5(2) . . ?
C26A C18A C19A 119.1(3) . . ?
C18A C19A H19A 117.2 . . ?
C20A C19A C18A 125.5(2) . . ?
C20A C19A H19A 117.2 . . ?
C19A C20A H20A 116.7 . . ?
C19A C20A C21A 126.6(2) . . ?
C21A C20A H20A 116.7 . . ?
C22A C21A C20A 122.8(2) . . ?
C22A C21A C27A 117.4(2) . . ?
C27A C21A C20A 119.8(3) . . ?
C21A C22A N4A 119.7(2) . . ?
C30A C22A N4A 118.2(2) . . ?
C30A C22A C21A 122.1(2) . . ?
C17A C23A H23A 120.6 . . ?
C17A C23A C24A 118.8(2) . . ?
C24A C23A H23A 120.6 . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A C23A 120.3(2) . . ?
C25A C24A H24A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A C24A 120.4(2) . . ?
C26A C25A H25A 119.8 . . ?
C18A C26A H26A 119.7 . . ?
C25A C26A C18A 120.6(2) . . ?
C25A C26A H26A 119.7 . . ?
C21A C27A H27A 119.5 . . ?
C28A C27A C21A 121.0(2) . . ?
C28A C27A H27A 119.5 . . ?
C27A C28A H28A 119.9 . . ?
C27A C28A C29A 120.1(2) . . ?
C29A C28A H28A 119.9 . . ?
C28A C29A H29A 119.7 . . ?
C28A C29A C30A 120.6(3) . . ?
C30A C29A H29A 119.7 . . ?
C22A C30A C29A 118.7(2) . . ?
C22A C30A H30A 120.6 . . ?
C29A C30A H30A 120.6 . . ?
Cl2B Fe1B Cl1B 125.7(5) . . ?
N1B Fe1B Cl1B 102.9(3) . . ?
N1B Fe1B Cl2B 120.7(5) . . ?
N3B Fe1B Cl1B 107.8(6) . . ?
N3B Fe1B Cl2B 111.7(7) . . ?
N3B Fe1B N1B 77.7(5) . . ?
N1 N2 C8 117.00(17) . . ?
N1 N2 C3 113.22(16) . . ?
C3 N2 C8 115.19(16) . . ?
N3B N4B C17B 123.7(16) . . ?
N3B N4B C22B 119.7(16) . . ?
C22B N4B C17B 110.1(14) . . ?
N2B N1B Fe1B 123.9(2) . . ?
C1B N1B Fe1B 113.5(2) . . ?
C1B N1B N2B 120.75(18) . . ?
N4B N3B Fe1B 129.1(14) . . ?
N4B N3B C2B 118.8(17) . . ?
C2B N3B Fe1B 111.7(13) . . ?
N4 N3 Fe1 127.43(12) . . ?
C2 N3 Fe1 112.64(13) . . ?
C2 N3 N4 119.43(17) . . ?
N2 N1 Fe1 125.85(13) . . ?
C1 N1 Fe1 113.33(14) . . ?
C1 N1 N2 120.75(18) . . ?
N3 N4 C17 116.89(16) . . ?
N3 N4 C22 113.09(16) . . ?
C22 N4 C17 112.83(15) . . ?
N1B N2B C3B 113.22(16) . . ?
N1B N2B C8B 117.00(17) . . ?
C3B N2B C8B 115.19(16) . . ?
C7 C8 N2 118.8(2) . . ?
C16 C8 N2 118.2(2) . . ?
C16 C8 C7 122.9(2) . . ?
C23B C17B N4B 117.6(17) . . ?
C23B C17B C18B 120.0 . . ?
C18B C17B N4B 121.6(17) . . ?
C17B C23B H23B 120.0 . . ?
C24B C23B C17B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C18B C26B C25B 120.0 . . ?
C18B C26B H26B 120.0 . . ?
C17B C18B C19B 121.5(17) . . ?
C26B C18B C17B 120.0 . . ?
C26B C18B C19B 118.5(17) . . ?
C32 C31 H31 120.1 . . ?
C36 C31 H31 120.1 . . ?
C36 C31 C32 119.8(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C10 C9 H9 120.3 . . ?
C3 C9 H9 120.3 . . ?
C3 C9 C10 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C7B C13B H13B 119.5 . . ?
C14B C13B H13B 119.5 . . ?
C14B C13B C7B 120.9(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C21B C22B N4B 121.1(16) . . ?
C21B C22B C30B 120.0 . . ?
C30B C22B N4B 118.8(16) . . ?
C22B C21B C27B 120.0 . . ?
C20B C21B C22B 125.2(16) . . ?
C20B C21B C27B 114.4(16) . . ?
C21B C27B H27B 120.0 . . ?
C28B C27B C21B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C22B C30B H30B 120.0 . . ?
C29B C30B C22B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C4 120.0(2) . . ?
C4 C12 H12 120.0 . . ?
C7 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C7 120.9(2) . . ?
C5 C6 H6 116.1 . . ?
C5 C6 C7 127.8(2) . . ?
C7 C6 H6 116.1 . . ?
N1 C1 H1 121.0 . . ?
N1 C1 C2 118.0(2) . . ?
C2 C1 H1 121.0 . . ?
C14B C15B H15B 120.3 . . ?
C14B C15B C16B 119.5(2) . . ?
C16B C15B H15B 120.3 . . ?
N3 C2 C1 118.17(19) . . ?
N3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C18B C19B H19B 116.4 . . ?
C18B C19B C20B 127.2(16) . . ?
C20B C19B H19B 116.4 . . ?
N1B C1B H1B 121.9 . . ?
N1B C1B C2B 116.2(9) . . ?
C2B C1B H1B 121.9 . . ?
C9B C3B N2B 118.8(2) . . ?
C9B C3B C4B 121.6(2) . . ?
C4B C3B N2B 119.6(2) . . ?
C4B C5B H5B 116.4 . . ?
C6B C5B H5B 116.4 . . ?
C6B C5B C4B 127.1(2) . . ?
C9 C3 N2 118.8(2) . . ?
C9 C3 C4 121.6(2) . . ?
C4 C3 N2 119.6(2) . . ?
C13B C7B C6B 120.1(2) . . ?
C8B C7B C13B 116.4(2) . . ?
C8B C7B C6B 123.5(2) . . ?
C6 C5 H5 116.4 . . ?
C6 C5 C4 127.1(2) . . ?
C4 C5 H5 116.4 . . ?
C3B C9B H9B 120.3 . . ?
C3B C9B C10B 119.5(2) . . ?
C10B C9B H9B 120.3 . . ?
C8 C7 C13 116.4(2) . . ?
C8 C7 C6 123.5(2) . . ?
C13 C7 C6 120.1(2) . . ?
C10B C11B H11B 119.4 . . ?
C10B C11B C12B 121.2(2) . . ?
C12B C11B H11B 119.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C12 C4 C5 119.8(2) . . ?
C3 C4 C12 117.8(2) . . ?
C3 C4 C5 122.3(2) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
N3B C2B C1B 118.4(16) . . ?
N3B C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C8 C16 C15 119.4(3) . . ?
C8 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C3B C4B C5B 122.3(2) . . ?
C3B C4B C12B 117.8(2) . . ?
C12B C4B C5B 119.8(2) . . ?
C18 C17 N4 118.9(2) . . ?
C23 C17 N4 118.9(2) . . ?
C23 C17 C18 122.17(19) . . ?
C5B C6B C7B 127.8(2) . . ?
C5B C6B H6B 116.1 . . ?
C7B C6B H6B 116.1 . . ?
C17 C18 C19 123.4(2) . . ?
C17 C18 C26 117.5(2) . . ?
C26 C18 C19 119.1(3) . . ?
C7B C8B N2B 118.8(2) . . ?
C16B C8B N2B 118.2(2) . . ?
C16B C8B C7B 122.9(2) . . ?
C18 C19 H19 117.2 . . ?
C20 C19 C18 125.5(2) . . ?
C20 C19 H19 117.2 . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B C9B 119.7(3) . . ?
C11B C10B H10B 120.2 . . ?
C19 C20 H20 116.7 . . ?
C19 C20 C21 126.6(2) . . ?
C21 C20 H20 116.7 . . ?
C11B C12B C4B 120.0(2) . . ?
C11B C12B H12B 120.0 . . ?
C4B C12B H12B 120.0 . . ?
C22 C21 C20 122.8(2) . . ?
C22 C21 C27 117.4(2) . . ?
C27 C21 C20 119.8(3) . . ?
C13B C14B C15B 120.8(2) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B H14B 119.6 . . ?
C21 C22 N4 119.7(2) . . ?
C30 C22 N4 118.2(2) . . ?
C30 C22 C21 122.1(2) . . ?
C15B C16B H16B 120.3 . . ?
C8B C16B C15B 119.4(3) . . ?
C8B C16B H16B 120.3 . . ?
C17 C23 H23 120.6 . . ?
C17 C23 C24 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C21B C20B C19B 126.5(15) . . ?
C21B C20B H20B 116.7 . . ?
C19B C20B H20B 116.7 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C18 C26 H26 119.7 . . ?
C25 C26 C18 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C27 H27 119.5 . . ?
C28 C27 C21 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C22 C30 C29 118.7(2) . . ?
C22 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?

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
Fe1 N3 N4 C17 163.94(15) . . . . ?
Fe1 N3 N4 C22 30.4(2) . . . . ?
Fe1 N3 C2 C1 -9.0(3) . . . . ?
Fe1 N1 C1 C2 2.2(3) . . . . ?
Fe1A N1A N2A C3A -19(2) . . . . ?
Fe1A N1A N2A C8A -166.6(12) . . . . ?
Fe1A N1A C1A C2A 11(2) . . . . ?
Fe1A N3A N4A C17A 176.3(2) . . . . ?
Fe1A N3A N4A C22A 42.8(3) . . . . ?
Fe1A N3A C2A C1A 7.3(10) . . . . ?
N1A N2A C3A C9A 90.5(15) . . . . ?
N1A N2A C3A C4A -85.4(14) . . . . ?
N1A N2A C8A C7A 73.6(17) . . . . ?
N1A N2A C8A C16A -101.8(14) . . . . ?
N1A C1A C2A N3A -13(2) . . . . ?
N2A N1A C1A C2A -174.9(14) . . . . ?
N2A C3A C9A C10A -175.9(13) . . . . ?
N2A C3A C4A C12A 176.1(13) . . . . ?
N2A C3A C4A C5A -6.2(15) . . . . ?
N2A C8A C7A C6A 17.8(15) . . . . ?
N2A C8A C7A C13A -175.1(14) . . . . ?
N2A C8A C16A C15A 175.7(12) . . . . ?
N3A N4A C17A C18A -62.2(2) . . . . ?
N3A N4A C17A C23A 117.5(2) . . . . ?
N3A N4A C22A C21A 68.4(2) . . . . ?
N3A N4A C22A C30A -113.9(2) . . . . ?
N4A N3A C2A C1A -155.0(10) . . . . ?
N4A C17A C18A C19A -7.6(3) . . . . ?
N4A C17A C18A C26A 174.25(18) . . . . ?
N4A C17A C23A C24A -178.06(19) . . . . ?
N4A C22A C30A C29A -178.5(2) . . . . ?
C1A N1A N2A C3A 167.9(17) . . . . ?
C1A N1A N2A C8A 20(2) . . . . ?
C2A N3A N4A C17A -24.9(3) . . . . ?
C2A N3A N4A C22A -158.4(2) . . . . ?
C3A N2A C8A C7A -74.6(15) . . . . ?
C3A N2A C8A C16A 110.0(12) . . . . ?
C3A C9A C10A C11A 0.0 . . . . ?
C3A C4A C5A C6A -24(3) . . . . ?
C9A C3A C4A C12A 0.0 . . . . ?
C9A C3A C4A C5A 177.7(14) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C4A 0.0 . . . . ?
C11A C12A C4A C3A 0.0 . . . . ?
C11A C12A C4A C5A -177.9(13) . . . . ?
C12A C4A C5A C6A 153.8(18) . . . . ?
C4A C3A C9A C10A 0.0 . . . . ?
C4A C5A C6A C7A -6(4) . . . . ?
C5A C6A C7A C8A 25(3) . . . . ?
C5A C6A C7A C13A -142(2) . . . . ?
C6A C7A C13A C14A 165.5(15) . . . . ?
C8A N2A C3A C9A -120.7(13) . . . . ?
C8A N2A C3A C4A 63.4(15) . . . . ?
C8A C7A C13A C14A 0.0 . . . . ?
C7A C8A C16A C15A 0.0 . . . . ?
C7A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C8A 0.0 . . . . ?
C16A C8A C7A C6A -167.1(13) . . . . ?
C16A C8A C7A C13A 0.0 . . . . ?
C17A N4A C22A C21A -67.0(2) . . . . ?
C17A N4A C22A C30A 110.6(2) . . . . ?
C17A C18A C19A C20A -33.1(3) . . . . ?
C17A C18A C26A C25A 5.0(3) . . . . ?
C17A C23A C24A C25A 2.8(3) . . . . ?
C18A C17A C23A C24A 1.6(3) . . . . ?
C18A C19A C20A C21A 0.8(4) . . . . ?
C19A C18A C26A C25A -173.2(2) . . . . ?
C19A C20A C21A C22A 35.5(3) . . . . ?
C19A C20A C21A C27A -143.0(2) . . . . ?
C20A C21A C22A N4A 0.8(3) . . . . ?
C20A C21A C22A C30A -176.7(2) . . . . ?
C20A C21A C27A C28A 176.4(2) . . . . ?
C21A C22A C30A C29A -0.9(3) . . . . ?
C21A C27A C28A C29A 1.8(4) . . . . ?
C22A N4A C17A C18A 71.5(2) . . . . ?
C22A N4A C17A C23A -108.8(2) . . . . ?
C22A C21A C27A C28A -2.2(3) . . . . ?
C23A C17A C18A C19A 172.7(2) . . . . ?
C23A C17A C18A C26A -5.4(3) . . . . ?
C23A C24A C25A C26A -3.1(4) . . . . ?
C24A C25A C26A C18A -0.9(3) . . . . ?
C26A C18A C19A C20A 145.0(2) . . . . ?
C27A C21A C22A N4A 179.33(18) . . . . ?
C27A C21A C22A C30A 1.8(3) . . . . ?
C27A C28A C29A C30A -0.9(4) . . . . ?
C28A C29A C30A C22A 0.4(4) . . . . ?
Fe1B N1B N2B C3B 43.8(3) . . . . ?
Fe1B N1B N2B C8B -178.6(2) . . . . ?
Fe1B N1B C1B C2B 14.4(10) . . . . ?
Fe1B N3B C2B C1B -9(2) . . . . ?
N2 N1 C1 C2 -174.9(2) . . . . ?
N2 C8 C7 C13 176.04(18) . . . . ?
N2 C8 C7 C6 -3.4(3) . . . . ?
N2 C8 C16 C15 -177.02(19) . . . . ?
N2 C3 C4 C12 -174.35(18) . . . . ?
N2 C3 C4 C5 9.1(3) . . . . ?
N4B N3B C2B C1B 177.7(16) . . . . ?
N4B C17B C23B C24B 170.1(17) . . . . ?
N4B C17B C18B C26B -169.7(18) . . . . ?
N4B C17B C18B C19B 9.9(19) . . . . ?
N4B C22B C21B C27B 176.0(17) . . . . ?
N4B C22B C21B C20B -11(2) . . . . ?
N4B C22B C30B C29B -176.1(17) . . . . ?
N1B N2B C3B C9B -111.8(2) . . . . ?
N1B N2B C3B C4B 67.5(3) . . . . ?
N1B N2B C8B C7B -70.4(2) . . . . ?
N1B N2B C8B C16B 105.7(2) . . . . ?
N1B C1B C2B N3B -4(2) . . . . ?
N3B N4B C17B C23B -89(2) . . . . ?
N3B N4B C17B C18B 81(2) . . . . ?
N3B N4B C22B C21B -84(2) . . . . ?
N3B N4B C22B C30B 91.6(19) . . . . ?
N3 N4 C17 C18 -62.2(2) . . . . ?
N3 N4 C17 C23 117.5(2) . . . . ?
N3 N4 C22 C21 68.4(2) . . . . ?
N3 N4 C22 C30 -113.9(2) . . . . ?
N1 N2 C8 C7 -70.4(2) . . . . ?
N1 N2 C8 C16 105.7(2) . . . . ?
N1 N2 C3 C9 -111.8(2) . . . . ?
N1 N2 C3 C4 67.5(3) . . . . ?
N1 C1 C2 N3 4.8(4) . . . . ?
N4 N3 C2 C1 178.6(2) . . . . ?
N4 C17 C18 C19 -7.6(3) . . . . ?
N4 C17 C18 C26 174.25(18) . . . . ?
N4 C17 C23 C24 -178.06(19) . . . . ?
N4 C22 C30 C29 -178.5(2) . . . . ?
N2B N1B C1B C2B -150.7(10) . . . . ?
N2B C3B C9B C10B 177.5(2) . . . . ?
N2B C3B C4B C5B 9.1(3) . . . . ?
N2B C3B C4B C12B -174.35(18) . . . . ?
N2B C8B C16B C15B -177.02(19) . . . . ?
C8 N2 N1 Fe1 168.21(16) . . . . ?
C8 N2 N1 C1 -15.1(3) . . . . ?
C8 N2 C3 C9 109.8(2) . . . . ?
C8 N2 C3 C4 -70.9(3) . . . . ?
C17B N4B N3B Fe1B -158.8(15) . . . . ?
C17B N4B N3B C2B 14(3) . . . . ?
C17B N4B C22B C21B 68.4(18) . . . . ?
C17B N4B C22B C30B -115.6(15) . . . . ?
C17B C23B C24B C25B 0.0 . . . . ?
C17B C18B C19B C20B 35(2) . . . . ?
C23B C17B C18B C26B 0.0 . . . . ?
C23B C17B C18B C19B 179.7(17) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C18B 0.0 . . . . ?
C25B C26B C18B C17B 0.0 . . . . ?
C25B C26B C18B C19B -179.7(17) . . . . ?
C26B C18B C19B C20B -145.2(17) . . . . ?
C18B C17B C23B C24B 0.0 . . . . ?
C18B C19B C20B C21B -11(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C36 C31 C32 C33 0.7(5) . . . . ?
C9 C10 C11 C12 2.4(4) . . . . ?
C9 C3 C4 C12 4.9(3) . . . . ?
C9 C3 C4 C5 -171.6(2) . . . . ?
C10 C9 C3 N2 177.5(2) . . . . ?
C10 C9 C3 C4 -1.7(3) . . . . ?
C10 C11 C12 C4 0.9(4) . . . . ?
C13B C7B C6B C5B 150.2(2) . . . . ?
C13B C7B C8B N2B 176.04(18) . . . . ?
C13B C7B C8B C16B 0.1(3) . . . . ?
C11 C12 C4 C3 -4.4(3) . . . . ?
C11 C12 C4 C5 172.2(2) . . . . ?
C22B N4B N3B Fe1B -10(3) . . . . ?
C22B N4B N3B C2B 162.6(19) . . . . ?
C22B N4B C17B C23B 119.9(15) . . . . ?
C22B N4B C17B C18B -70.1(18) . . . . ?
C22B C21B C27B C28B 0.0 . . . . ?
C22B C21B C20B C19B -22(2) . . . . ?
C21B C22B C30B C29B 0.0 . . . . ?
C21B C27B C28B C29B 0.0 . . . . ?
C27B C21B C20B C19B 151.4(16) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C22B 0.0 . . . . ?
C30B C22B C21B C27B 0.0 . . . . ?
C30B C22B C21B C20B 172.9(16) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C6 C5 C4 C12 -145.5(3) . . . . ?
C6 C5 C4 C3 31.0(4) . . . . ?
C2 N3 N4 C17 -24.9(3) . . . . ?
C2 N3 N4 C22 -158.4(2) . . . . ?
C1B N1B N2B C3B -152.7(2) . . . . ?
C1B N1B N2B C8B -15.1(3) . . . . ?
C3B N2B C8B C7B 66.4(3) . . . . ?
C3B N2B C8B C16B -117.5(2) . . . . ?
C3B C9B C10B C11B -2.0(4) . . . . ?
C3B C4B C12B C11B -4.4(3) . . . . ?
C5B C4B C12B C11B 172.2(2) . . . . ?
C3 N2 N1 Fe1 30.6(3) . . . . ?
C3 N2 N1 C1 -152.7(2) . . . . ?
C3 N2 C8 C7 66.4(3) . . . . ?
C3 N2 C8 C16 -117.5(2) . . . . ?
C3 C9 C10 C11 -2.0(4) . . . . ?
C7B C13B C14B C15B -0.6(3) . . . . ?
C7B C8B C16B C15B -1.1(3) . . . . ?
C5 C6 C7 C8 -30.4(4) . . . . ?
C5 C6 C7 C13 150.2(2) . . . . ?
C9B C3B C4B C5B -171.6(2) . . . . ?
C9B C3B C4B C12B 4.9(3) . . . . ?
C7 C8 C16 C15 -1.1(3) . . . . ?
C7 C13 C14 C15 -0.6(3) . . . . ?
C7 C6 C5 C4 -2.9(4) . . . . ?
C14 C13 C7 C8 0.7(3) . . . . ?
C14 C13 C7 C6 -179.8(2) . . . . ?
C14 C15 C16 C8 1.2(3) . . . . ?
C16 C8 C7 C13 0.1(3) . . . . ?
C16 C8 C7 C6 -179.4(2) . . . . ?
C4B C3B C9B C10B -1.7(3) . . . . ?
C4B C5B C6B C7B -2.9(4) . . . . ?
C17 N4 C22 C21 -67.0(2) . . . . ?
C17 N4 C22 C30 110.6(2) . . . . ?
C17 C18 C19 C20 -33.1(3) . . . . ?
C17 C18 C26 C25 5.0(3) . . . . ?
C17 C23 C24 C25 2.8(3) . . . . ?
C6B C5B C4B C3B 31.0(4) . . . . ?
C6B C5B C4B C12B -145.5(3) . . . . ?
C6B C7B C8B N2B -3.4(3) . . . . ?
C6B C7B C8B C16B -179.4(2) . . . . ?
C18 C17 C23 C24 1.6(3) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C8B N2B C3B C9B 109.8(2) . . . . ?
C8B N2B C3B C4B -70.9(3) . . . . ?
C8B C7B C6B C5B -30.4(4) . . . . ?
C19 C18 C26 C25 -173.2(2) . . . . ?
C19 C20 C21 C22 35.5(3) . . . . ?
C19 C20 C21 C27 -143.0(2) . . . . ?
C10B C11B C12B C4B 0.9(4) . . . . ?
C20 C21 C22 N4 0.8(3) . . . . ?
C20 C21 C22 C30 -176.7(2) . . . . ?
C20 C21 C27 C28 176.4(2) . . . . ?
C12B C11B C10B C9B 2.4(4) . . . . ?
C21 C22 C30 C29 -0.9(3) . . . . ?
C21 C27 C28 C29 1.8(4) . . . . ?
C14B C13B C7B C6B -179.8(2) . . . . ?
C14B C13B C7B C8B 0.7(3) . . . . ?
C14B C15B C16B C8B 1.2(3) . . . . ?
C22 N4 C17 C18 71.5(2) . . . . ?
C22 N4 C17 C23 -108.8(2) . . . . ?
C22 C21 C27 C28 -2.2(3) . . . . ?
C16B C15B C14B C13B -0.4(3) . . . . ?
C23 C17 C18 C19 172.7(2) . . . . ?
C23 C17 C18 C26 -5.4(3) . . . . ?
C23 C24 C25 C26 -3.1(4) . . . . ?
C24 C25 C26 C18 -0.9(3) . . . . ?
C20B C21B C27B C28B -173.6(15) . . . . ?
C26 C18 C19 C20 145.0(2) . . . . ?
C27 C21 C22 N4 179.33(18) . . . . ?
C27 C21 C22 C30 1.8(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C22 0.4(4) . . . . ?

_olex2_date_sample_data_collection 2021-07-01
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.887
_oxdiff_exptl_absorpt_empirical_full_min 0.606
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-difluorobenzene, n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
