# Supplementary Information (SI) for Chemical Science.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_ba102_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345809'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H61 Cu N2'
_chemical_formula_sum            'C77 H61 Cu N2'
_chemical_formula_weight         1077.81
_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'
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           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                   11.1755(13)
_cell_length_b                   29.096(3)
_cell_length_c                   18.610(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.731(5)
_cell_angle_gamma                90
_cell_volume                     5824.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.9282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            164915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15129
_reflns_number_total             17721
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         17721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+3.7317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1140
_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 Ternary CH refined with riding coordinates:
 C24(H24), C10(H10), C43(H43), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C3(H3), C41(H41), C2(H2), C32(H32), C22(H22), C59(H59),
 C39(H39), C21(H21), C63(H63), C20(H20), C33(H33), C55(H55), C36(H36), C30(H30),
  C18(H18), C12(H12), C19(H19), C65(H65), C34(H34), C69(H69), C45(H45),
 C51(H51), C67(H67), C35(H35), C66(H66), C26(H26), C60(H60), C54(H54), C27(H27),
  C62(H62), C77(H77), C68(H68), C49(H49), C61(H61), C73(H73), C52(H52),
 C53(H53), C76(H76), C13(H13), C75(H75), C16(H16), C48(H48), C14(H14), C47(H47),
  C28(H28), C29(H29), C15(H15), C46(H46), C74(H74)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57873(2) 0.65986(2) 0.27212(2) 0.02172(5) Uani 1 1 d . . . . .
N2 N 0.81581(10) 0.61315(4) 0.28580(6) 0.01727(19) Uani 1 1 d . . . . .
N1 N 0.71312(10) 0.58099(4) 0.35368(6) 0.01604(19) Uani 1 1 d . . . . .
C1 C 0.70545(12) 0.61554(4) 0.30339(7) 0.0168(2) Uani 1 1 d . . . . .
C7 C 0.43084(12) 0.55408(4) 0.45968(7) 0.0199(2) Uani 1 1 d . . . . .
C37 C 0.84725(12) 0.64367(4) 0.23274(7) 0.0182(2) Uani 1 1 d . . . . .
C24 C 0.50071(12) 0.52737(4) 0.27296(7) 0.0199(2) Uani 1 1 d . . . . .
H24 H 0.581109 0.534369 0.261390 0.024 Uiso 1 1 calc R U . . .
C5 C 0.62938(12) 0.58947(4) 0.46122(7) 0.0172(2) Uani 1 1 d . . . . .
C58 C 1.07204(13) 0.68656(4) 0.38263(7) 0.0214(2) Uani 1 1 d . . . . .
C6 C 0.53445(12) 0.58032(4) 0.49522(7) 0.0192(2) Uani 1 1 d . . . . .
H6 H 0.540754 0.592261 0.543624 0.023 Uiso 1 1 calc R U . . .
C8 C 0.42182(12) 0.53731(5) 0.38824(7) 0.0203(2) Uani 1 1 d . . . . .
H8 H 0.351141 0.519601 0.363677 0.024 Uiso 1 1 calc R U . . .
C4 C 0.61672(11) 0.57150(4) 0.38962(7) 0.0168(2) Uani 1 1 d . . . . .
C42 C 0.90647(13) 0.68531(4) 0.25765(7) 0.0202(2) Uani 1 1 d . . . . .
C9 C 0.51357(12) 0.54573(4) 0.35162(7) 0.0177(2) Uani 1 1 d . . . . .
C3 C 0.89040(12) 0.57805(4) 0.32413(7) 0.0201(2) Uani 1 1 d . . . . .
H3 H 0.970999 0.569848 0.320787 0.024 Uiso 1 1 calc R U . . .
C31 C 0.48971(13) 0.47508(5) 0.27267(7) 0.0208(2) Uani 1 1 d . . . . .
C41 C 0.93431(14) 0.71420(5) 0.20431(7) 0.0234(3) Uani 1 1 d . . . . .
H41 H 0.974161 0.742774 0.219711 0.028 Uiso 1 1 calc R U . . .
C23 C 0.32990(13) 0.54482(5) 0.49751(8) 0.0251(3) Uani 1 1 d . . . . .
H23A H 0.354636 0.557303 0.548311 0.038 Uiso 1 1 calc R U . . .
H23B H 0.316839 0.511597 0.499598 0.038 Uiso 1 1 calc R U . . .
H23C H 0.252599 0.559542 0.469214 0.038 Uiso 1 1 calc R U . . .
C38 C 0.81212(13) 0.63091(4) 0.15742(7) 0.0205(2) Uani 1 1 d . . . . .
C2 C 0.82541(12) 0.55778(4) 0.36729(7) 0.0195(2) Uani 1 1 d . . . . .
H2 H 0.851636 0.532627 0.400367 0.023 Uiso 1 1 calc R U . . .
C32 C 0.37573(14) 0.45270(5) 0.26080(8) 0.0246(3) Uani 1 1 d . . . . .
H32 H 0.300992 0.470077 0.249746 0.030 Uiso 1 1 calc R U . . .
C10 C 0.74244(12) 0.61839(4) 0.50000(7) 0.0190(2) Uani 1 1 d . . . . .
H10 H 0.781120 0.628524 0.460073 0.023 Uiso 1 1 calc R U . . .
C50 C 0.64612(14) 0.59413(5) 0.05591(8) 0.0248(3) Uani 1 1 d . . . . .
C22 C 0.81276(13) 0.56336(5) 0.61073(8) 0.0240(3) Uani 1 1 d . . . . .
H22 H 0.729301 0.561538 0.613593 0.029 Uiso 1 1 calc R U . . .
C64 C 0.90429(13) 0.74791(5) 0.35349(7) 0.0219(2) Uani 1 1 d . . . . .
C59 C 1.09871(15) 0.68090(5) 0.45972(8) 0.0282(3) Uani 1 1 d . . . . .
H59 H 1.033808 0.683512 0.483533 0.034 Uiso 1 1 calc R U . . .
C17 C 0.84039(12) 0.58990(4) 0.55472(7) 0.0201(2) Uani 1 1 d . . . . .
C44 C 0.81811(15) 0.54434(5) 0.13554(8) 0.0266(3) Uani 1 1 d . . . . .
C43 C 0.73796(14) 0.58693(5) 0.13223(7) 0.0229(3) Uani 1 1 d . . . . .
H43 H 0.687095 0.581646 0.168163 0.027 Uiso 1 1 calc R U . . .
C57 C 0.93857(13) 0.69819(4) 0.34029(7) 0.0202(2) Uani 1 1 d . . . . .
H57 H 0.884747 0.678405 0.362556 0.024 Uiso 1 1 calc R U . . .
C40 C 0.90487(14) 0.70203(5) 0.12891(8) 0.0236(3) Uani 1 1 d . . . . .
C25 C 0.39932(13) 0.55118(5) 0.21240(7) 0.0237(3) Uani 1 1 d . . . . .
C39 C 0.84352(14) 0.66057(5) 0.10653(8) 0.0234(3) Uani 1 1 d . . . . .
H39 H 0.822543 0.652311 0.055239 0.028 Uiso 1 1 calc R U . . .
C11 C 0.70232(13) 0.66231(5) 0.53265(8) 0.0227(2) Uani 1 1 d . . . . .
C21 C 0.90532(14) 0.53959(5) 0.66231(8) 0.0271(3) Uani 1 1 d . . . . .
H21 H 0.884895 0.522139 0.700478 0.033 Uiso 1 1 calc R U . . .
C63 C 1.16930(15) 0.68302(5) 0.34918(9) 0.0286(3) Uani 1 1 d . . . . .
H63 H 1.152754 0.686322 0.296612 0.034 Uiso 1 1 calc R U . . .
C20 C 1.02725(14) 0.54124(5) 0.65831(9) 0.0285(3) Uani 1 1 d . . . . .
H20 H 1.090827 0.525607 0.694307 0.034 Uiso 1 1 calc R U . . .
C70 C 0.46323(14) 0.70839(5) 0.25320(9) 0.0298(3) Uani 1 1 d . . . . .
C33 C 0.37087(16) 0.40488(5) 0.26508(9) 0.0312(3) Uani 1 1 d . . . . .
H33 H 0.292825 0.389928 0.257293 0.037 Uiso 1 1 calc R U . . .
C55 C 0.66556(16) 0.57601(5) -0.00946(8) 0.0304(3) Uani 1 1 d . . . . .
H55 H 0.735628 0.556992 -0.007090 0.037 Uiso 1 1 calc R U . . .
C36 C 0.59769(14) 0.44858(5) 0.28720(8) 0.0269(3) Uani 1 1 d . . . . .
H36 H 0.675960 0.463295 0.294462 0.032 Uiso 1 1 calc R U . . .
C30 C 0.37800(16) 0.53581(6) 0.13853(8) 0.0322(3) Uani 1 1 d . . . . .
H30 H 0.423595 0.510342 0.127923 0.039 Uiso 1 1 calc R U . . .
C18 C 0.96275(13) 0.58998(5) 0.55008(8) 0.0265(3) Uani 1 1 d . . . . .
H18 H 0.983165 0.606772 0.511247 0.032 Uiso 1 1 calc R U . . .
C12 C 0.63856(16) 0.69560(5) 0.48262(9) 0.0326(3) Uani 1 1 d . . . . .
H12 H 0.623029 0.690574 0.430450 0.039 Uiso 1 1 calc R U . . .
C19 C 1.05576(14) 0.56592(6) 0.60128(9) 0.0304(3) Uani 1 1 d . . . . .
H19 H 1.138647 0.566402 0.597168 0.036 Uiso 1 1 calc R U . . .
C56 C 0.93386(16) 0.73348(5) 0.07124(8) 0.0295(3) Uani 1 1 d . . . . .
H56A H 0.916131 0.765341 0.082024 0.044 Uiso 1 1 calc R U . . .
H56B H 0.882365 0.724952 0.021513 0.044 Uiso 1 1 calc R U . . .
H56C H 1.021877 0.730550 0.072782 0.044 Uiso 1 1 calc R U . . .
C65 C 0.99261(15) 0.78177(5) 0.37865(9) 0.0300(3) Uani 1 1 d . . . . .
H65 H 1.078130 0.774853 0.385862 0.036 Uiso 1 1 calc R U . . .
C34 C 0.47898(18) 0.37905(5) 0.28059(9) 0.0350(3) Uani 1 1 d . . . . .
H34 H 0.475167 0.346531 0.283895 0.042 Uiso 1 1 calc R U . . .
C69 C 0.77965(15) 0.75940(6) 0.34305(9) 0.0320(3) Uani 1 1 d . . . . .
H69 H 0.717487 0.736759 0.325026 0.038 Uiso 1 1 calc R U . . .
C45 C 0.94169(17) 0.54621(6) 0.13429(10) 0.0348(3) Uani 1 1 d . . . . .
H45 H 0.980306 0.575218 0.133398 0.042 Uiso 1 1 calc R U . . .
C51 C 0.54190(16) 0.62124(6) 0.05148(9) 0.0326(3) Uani 1 1 d . . . . .
H51 H 0.527163 0.633199 0.095813 0.039 Uiso 1 1 calc R U . . .
C67 C 0.83324(19) 0.83663(6) 0.38390(9) 0.0378(4) Uani 1 1 d . . . . .
H67 H 0.809522 0.866645 0.394726 0.045 Uiso 1 1 calc R U . . .
C35 C 0.59231(17) 0.40077(6) 0.29122(9) 0.0335(3) Uani 1 1 d . . . . .
H35 H 0.666600 0.383158 0.301277 0.040 Uiso 1 1 calc R U . . .
C66 C 0.95725(18) 0.82610(5) 0.39357(10) 0.0373(4) Uani 1 1 d . . . . .
H66 H 1.018785 0.849106 0.410455 0.045 Uiso 1 1 calc R U . . .
C72 C 0.30147(14) 0.77442(5) 0.24963(9) 0.0288(3) Uani 1 1 d . . . . .
C26 C 0.33251(15) 0.58894(6) 0.22603(9) 0.0308(3) Uani 1 1 d . . . . .
H26 H 0.345615 0.599915 0.275643 0.037 Uiso 1 1 calc R U . . .
C60 C 1.21869(17) 0.67152(6) 0.50209(9) 0.0361(3) Uani 1 1 d . . . . .
H60 H 1.235112 0.666833 0.554380 0.043 Uiso 1 1 calc R U . . .
C54 C 0.58196(18) 0.58585(6) -0.07825(9) 0.0356(4) Uani 1 1 d . . . . .
H54 H 0.595674 0.573652 -0.122701 0.043 Uiso 1 1 calc R U . . .
C71 C 0.39127(15) 0.73884(6) 0.25121(9) 0.0312(3) Uani 1 1 d . . . . .
C27 C 0.24656(18) 0.61088(7) 0.16778(10) 0.0407(4) Uani 1 1 d . . . . .
H27 H 0.202491 0.636930 0.177870 0.049 Uiso 1 1 calc R U . . .
C62 C 1.29024(16) 0.67470(6) 0.39196(10) 0.0343(3) Uani 1 1 d . . . . .
H62 H 1.355911 0.672966 0.368624 0.041 Uiso 1 1 calc R U . . .
C77 C 0.21503(15) 0.78654(5) 0.18306(10) 0.0324(3) Uani 1 1 d . . . . .
H77 H 0.216332 0.771433 0.138019 0.039 Uiso 1 1 calc R U . . .
C68 C 0.74453(17) 0.80338(7) 0.35851(10) 0.0385(4) Uani 1 1 d . . . . .
H68 H 0.659127 0.810428 0.351514 0.046 Uiso 1 1 calc R U . . .
C49 C 0.76351(18) 0.50119(5) 0.13771(9) 0.0347(3) Uani 1 1 d . . . . .
H49 H 0.679317 0.499194 0.139090 0.042 Uiso 1 1 calc R U . . .
C61 C 1.31501(16) 0.66896(6) 0.46814(10) 0.0354(3) Uani 1 1 d . . . . .
H61 H 1.397607 0.663275 0.497319 0.042 Uiso 1 1 calc R U . . .
C73 C 0.29679(16) 0.79735(6) 0.31486(10) 0.0341(3) Uani 1 1 d . . . . .
H73 H 0.354736 0.789637 0.360886 0.041 Uiso 1 1 calc R U . . .
C52 C 0.45923(18) 0.63098(7) -0.01719(10) 0.0399(4) Uani 1 1 d . . . . .
H52 H 0.388699 0.649816 -0.019925 0.048 Uiso 1 1 calc R U . . .
C53 C 0.48024(18) 0.61296(6) -0.08215(9) 0.0377(4) Uani 1 1 d . . . . .
H53 H 0.423813 0.619525 -0.129245 0.045 Uiso 1 1 calc R U . . .
C76 C 0.12672(16) 0.82056(6) 0.18184(10) 0.0356(3) Uani 1 1 d . . . . .
H76 H 0.068328 0.828398 0.136040 0.043 Uiso 1 1 calc R U . . .
C13 C 0.59758(18) 0.73594(6) 0.50813(12) 0.0438(4) Uani 1 1 d . . . . .
H13 H 0.555583 0.758469 0.473432 0.053 Uiso 1 1 calc R U . . .
C75 C 0.12345(16) 0.84293(5) 0.24654(11) 0.0359(4) Uani 1 1 d . . . . .
H75 H 0.063278 0.866173 0.245416 0.043 Uiso 1 1 calc R U . . .
C16 C 0.72519(18) 0.67094(5) 0.60848(9) 0.0336(3) Uani 1 1 d . . . . .
H16 H 0.770766 0.649275 0.643550 0.040 Uiso 1 1 calc R U . . .
C48 C 0.8321(2) 0.46123(6) 0.13785(10) 0.0446(5) Uani 1 1 d . . . . .
H48 H 0.794367 0.432114 0.139223 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6177(2) 0.74342(6) 0.58392(12) 0.0452(4) Uani 1 1 d . . . . .
H14 H 0.587531 0.770568 0.601356 0.054 Uiso 1 1 calc R U . . .
C47 C 0.9545(2) 0.46361(6) 0.13600(11) 0.0453(5) Uani 1 1 d . . . . .
H47 H 1.000710 0.436208 0.135890 0.054 Uiso 1 1 calc R U . . .
C28 C 0.22495(18) 0.59495(7) 0.09528(10) 0.0429(4) Uani 1 1 d . . . . .
H28 H 0.165253 0.609665 0.055798 0.052 Uiso 1 1 calc R U . . .
C29 C 0.29097(18) 0.55742(7) 0.08068(9) 0.0413(4) Uani 1 1 d . . . . .
H29 H 0.276712 0.546413 0.031012 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6818(2) 0.71124(6) 0.63378(11) 0.0437(4) Uani 1 1 d . . . . .
H15 H 0.696688 0.716429 0.685864 0.052 Uiso 1 1 calc R U . . .
C46 C 1.0099(2) 0.50601(6) 0.13432(11) 0.0437(4) Uani 1 1 d . . . . .
H46 H 1.094252 0.507744 0.133180 0.052 Uiso 1 1 calc R U . . .
C74 C 0.20857(17) 0.83127(6) 0.31330(10) 0.0359(3) Uani 1 1 d . . . . .
H74 H 0.206575 0.846511 0.358105 0.043 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 C1 1.8869(13) . ?
Cu1 C70 1.8809(16) . ?
N2 C1 1.3609(16) . ?
N2 C37 1.4406(15) . ?
N2 C3 1.3871(17) . ?
N1 C1 1.3601(15) . ?
N1 C4 1.4405(15) . ?
N1 C2 1.3866(16) . ?
C7 C6 1.3949(18) . ?
C7 C8 1.3940(18) . ?
C7 C23 1.5070(18) . ?
C37 C42 1.3979(17) . ?
C37 C38 1.3994(18) . ?
C24 H24 1.0000 . ?
C24 C9 1.5281(17) . ?
C24 C31 1.5263(18) . ?
C24 C25 1.5302(19) . ?
C5 C6 1.4004(17) . ?
C5 C4 1.4022(17) . ?
C5 C10 1.5267(17) . ?
C58 C59 1.3936(19) . ?
C58 C57 1.524(2) . ?
C58 C63 1.395(2) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3981(17) . ?
C4 C9 1.3961(17) . ?
C42 C41 1.3986(18) . ?
C42 C57 1.5282(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.3553(18) . ?
C31 C32 1.3939(19) . ?
C31 C36 1.395(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.3972(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C38 C43 1.5275(18) . ?
C38 C39 1.3947(18) . ?
C2 H2 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.395(2) . ?
C10 H10 1.0000 . ?
C10 C17 1.5224(18) . ?
C10 C11 1.5334(18) . ?
C50 C43 1.525(2) . ?
C50 C55 1.396(2) . ?
C50 C51 1.391(2) . ?
C22 H22 0.9500 . ?
C22 C17 1.3973(18) . ?
C22 C21 1.390(2) . ?
C64 C57 1.5332(18) . ?
C64 C65 1.383(2) . ?
C64 C69 1.394(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(2) . ?
C17 C18 1.3933(19) . ?
C44 C43 1.520(2) . ?
C44 C45 1.389(2) . ?
C44 C49 1.401(2) . ?
C43 H43 1.0000 . ?
C57 H57 1.0000 . ?
C40 C39 1.3941(18) . ?
C40 C56 1.5108(18) . ?
C25 C30 1.403(2) . ?
C25 C26 1.390(2) . ?
C39 H39 0.9500 . ?
C11 C12 1.397(2) . ?
C11 C16 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(2) . ?
C70 C71 1.190(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.395(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C19 H19 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.399(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.391(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(2) . ?
C67 H67 0.9500 . ?
C67 C66 1.383(3) . ?
C67 C68 1.374(3) . ?
C35 H35 0.9500 . ?
C66 H66 0.9500 . ?
C72 C71 1.437(2) . ?
C72 C77 1.394(2) . ?
C72 C73 1.399(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.369(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.379(2) . ?
C77 H77 0.9500 . ?
C77 C76 1.394(2) . ?
C68 H68 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.392(3) . ?
C61 H61 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.390(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(3) . ?
C53 H53 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.378(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.399(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C46 H46 0.9500 . ?
C74 H74 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
C70 Cu1 C1 172.07(6) . . ?
C1 N2 C37 122.60(11) . . ?
C1 N2 C3 111.80(10) . . ?
C3 N2 C37 125.60(11) . . ?
C1 N1 C4 123.07(10) . . ?
C1 N1 C2 111.76(10) . . ?
C2 N1 C4 125.14(10) . . ?
N2 C1 Cu1 127.88(9) . . ?
N1 C1 Cu1 128.26(9) . . ?
N1 C1 N2 103.63(10) . . ?
C6 C7 C23 120.44(12) . . ?
C8 C7 C6 118.68(12) . . ?
C8 C7 C23 120.88(12) . . ?
C42 C37 N2 119.24(11) . . ?
C42 C37 C38 122.76(11) . . ?
C38 C37 N2 117.94(11) . . ?
C9 C24 H24 106.2 . . ?
C9 C24 C25 113.94(11) . . ?
C31 C24 H24 106.2 . . ?
C31 C24 C9 109.78(10) . . ?
C31 C24 C25 113.94(11) . . ?
C25 C24 H24 106.2 . . ?
C6 C5 C4 117.70(11) . . ?
C6 C5 C10 121.50(11) . . ?
C4 C5 C10 120.80(11) . . ?
C59 C58 C57 117.68(12) . . ?
C59 C58 C63 118.40(14) . . ?
C63 C58 C57 123.88(12) . . ?
C7 C6 C5 121.53(12) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.04(12) . . ?
C9 C8 H8 119.0 . . ?
C5 C4 N1 118.31(11) . . ?
C9 C4 N1 119.11(11) . . ?
C9 C4 C5 122.57(11) . . ?
C37 C42 C41 117.51(12) . . ?
C37 C42 C57 120.47(11) . . ?
C41 C42 C57 122.01(11) . . ?
C8 C9 C24 120.98(11) . . ?
C4 C9 C24 121.56(11) . . ?
C4 C9 C8 117.47(11) . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.34(11) . . ?
C2 C3 H3 126.8 . . ?
C32 C31 C24 122.39(13) . . ?
C32 C31 C36 118.53(13) . . ?
C36 C31 C24 119.05(12) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.55(12) . . ?
C40 C41 H41 119.2 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C37 C38 C43 120.74(11) . . ?
C39 C38 C37 117.51(12) . . ?
C39 C38 C43 121.71(12) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.48(11) . . ?
C3 C2 H2 126.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.32(14) . . ?
C33 C32 H32 119.8 . . ?
C5 C10 H10 106.3 . . ?
C5 C10 C11 110.68(11) . . ?
C17 C10 C5 111.65(10) . . ?
C17 C10 H10 106.3 . . ?
C17 C10 C11 115.04(11) . . ?
C11 C10 H10 106.3 . . ?
C55 C50 C43 122.37(14) . . ?
C51 C50 C43 118.34(13) . . ?
C51 C50 C55 119.24(14) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C17 121.10(13) . . ?
C65 C64 C57 122.68(13) . . ?
C65 C64 C69 118.08(13) . . ?
C69 C64 C57 119.18(13) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.85(14) . . ?
C60 C59 H59 119.6 . . ?
C22 C17 C10 122.38(12) . . ?
C18 C17 C10 119.83(12) . . ?
C18 C17 C22 117.79(13) . . ?
C45 C44 C43 123.02(13) . . ?
C45 C44 C49 118.59(15) . . ?
C49 C44 C43 118.36(15) . . ?
C38 C43 H43 106.4 . . ?
C50 C43 C38 110.05(11) . . ?
C50 C43 H43 106.4 . . ?
C44 C43 C38 113.93(12) . . ?
C44 C43 C50 112.97(11) . . ?
C44 C43 H43 106.4 . . ?
C58 C57 C42 113.30(11) . . ?
C58 C57 C64 112.25(11) . . ?
C58 C57 H57 105.8 . . ?
C42 C57 C64 113.08(11) . . ?
C42 C57 H57 105.8 . . ?
C64 C57 H57 105.8 . . ?
C41 C40 C56 121.49(12) . . ?
C39 C40 C41 118.83(12) . . ?
C39 C40 C56 119.64(12) . . ?
C30 C25 C24 118.19(13) . . ?
C26 C25 C24 123.41(12) . . ?
C26 C25 C30 118.28(14) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.77(12) . . ?
C40 C39 H39 119.1 . . ?
C12 C11 C10 117.68(12) . . ?
C16 C11 C10 124.12(13) . . ?
C16 C11 C12 118.20(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.29(14) . . ?
C20 C21 H21 119.9 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.74(14) . . ?
C62 C63 H63 119.6 . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.47(14) . . ?
C19 C20 H20 120.3 . . ?
C71 C70 Cu1 171.20(15) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.50(15) . . ?
C34 C33 H33 119.7 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 119.90(16) . . ?
C54 C55 H55 120.0 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.91(14) . . ?
C35 C36 H36 119.5 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.80(17) . . ?
C29 C30 H30 119.6 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.30(14) . . ?
C19 C18 H18 119.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.89(16) . . ?
C13 C12 H12 119.6 . . ?
C20 C19 C18 119.96(14) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.66(15) . . ?
C66 C65 H65 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.74(15) . . ?
C35 C34 H34 120.1 . . ?
C64 C69 H69 119.4 . . ?
C68 C69 C64 121.26(16) . . ?
C68 C69 H69 119.4 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.82(16) . . ?
C46 C45 H45 119.6 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.54(15) . . ?
C52 C51 H51 119.7 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C68 C67 C66 119.54(15) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.98(15) . . ?
C34 C35 H35 120.0 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.37(16) . . ?
C67 C66 H66 119.8 . . ?
C77 C72 C71 120.82(15) . . ?
C77 C72 C73 118.09(15) . . ?
C73 C72 C71 121.08(15) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.76(15) . . ?
C27 C26 H26 119.6 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.07(15) . . ?
C61 C60 H60 120.0 . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.45(15) . . ?
C53 C54 H54 119.8 . . ?
C70 C71 C72 177.90(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.41(18) . . ?
C28 C27 H27 119.8 . . ?
C63 C62 H62 119.9 . . ?
C61 C62 C63 120.15(15) . . ?
C61 C62 H62 119.9 . . ?
C72 C77 H77 119.6 . . ?
C76 C77 C72 120.74(16) . . ?
C76 C77 H77 119.6 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.07(16) . . ?
C67 C68 H68 120.0 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.28(18) . . ?
C48 C49 H49 119.9 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.76(16) . . ?
C62 C61 H61 120.1 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.92(16) . . ?
C74 C73 H73 119.5 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.66(18) . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.20(16) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C77 C76 H76 119.7 . . ?
C75 C76 C77 120.51(16) . . ?
C75 C76 H76 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.22(18) . . ?
C14 C13 H13 119.9 . . ?
C76 C75 H75 120.2 . . ?
C76 C75 C74 119.55(16) . . ?
C74 C75 H75 120.2 . . ?
C11 C16 H16 119.7 . . ?
C11 C16 C15 120.60(16) . . ?
C15 C16 H16 119.7 . . ?
C49 C48 H48 119.7 . . ?
C47 C48 C49 120.50(17) . . ?
C47 C48 H48 119.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.47(16) . . ?
C15 C14 H14 120.3 . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.84(17) . . ?
C46 C47 H47 120.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.57(16) . . ?
C29 C28 H28 120.2 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.17(16) . . ?
C28 C29 H29 119.9 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.57(17) . . ?
C14 C15 H15 119.7 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.96(19) . . ?
C47 C46 H46 120.0 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.20(17) . . ?
C75 C74 H74 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
N2 C37 C42 C41 -179.36(12) . . . . ?
N2 C37 C42 C57 0.51(19) . . . . ?
N2 C37 C38 C43 2.53(19) . . . . ?
N2 C37 C38 C39 -179.69(12) . . . . ?
N2 C3 C2 N1 0.28(14) . . . . ?
N1 C4 C9 C24 0.05(18) . . . . ?
N1 C4 C9 C8 -179.87(11) . . . . ?
C1 N2 C37 C42 89.32(16) . . . . ?
C1 N2 C37 C38 -88.13(15) . . . . ?
C1 N2 C3 C2 -0.16(15) . . . . ?
C1 N1 C4 C5 -97.06(14) . . . . ?
C1 N1 C4 C9 81.65(15) . . . . ?
C1 N1 C2 C3 -0.32(15) . . . . ?
C7 C8 C9 C24 -179.33(12) . . . . ?
C7 C8 C9 C4 0.6(2) . . . . ?
C37 N2 C1 Cu1 -5.86(17) . . . . ?
C37 N2 C1 N1 179.25(11) . . . . ?
C37 N2 C3 C2 -179.42(11) . . . . ?
C37 C42 C41 C40 -0.3(2) . . . . ?
C37 C42 C57 C58 96.34(14) . . . . ?
C37 C42 C57 C64 -134.48(13) . . . . ?
C37 C38 C43 C50 144.41(13) . . . . ?
C37 C38 C43 C44 -87.53(15) . . . . ?
C37 C38 C39 C40 -1.6(2) . . . . ?
C24 C31 C32 C33 -176.49(12) . . . . ?
C24 C31 C36 C35 176.73(13) . . . . ?
C24 C25 C30 C29 -177.14(15) . . . . ?
C24 C25 C26 C27 176.07(15) . . . . ?
C5 C4 C9 C24 178.70(12) . . . . ?
C5 C4 C9 C8 -1.22(19) . . . . ?
C5 C10 C17 C22 -53.08(16) . . . . ?
C5 C10 C17 C18 127.29(13) . . . . ?
C5 C10 C11 C12 -68.45(16) . . . . ?
C5 C10 C11 C16 111.45(15) . . . . ?
C58 C59 C60 C61 1.9(3) . . . . ?
C58 C63 C62 C61 1.3(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C6 C5 C4 N1 179.44(11) . . . . ?
C6 C5 C4 C9 0.78(19) . . . . ?
C6 C5 C10 C17 82.52(15) . . . . ?
C6 C5 C10 C11 -47.01(16) . . . . ?
C8 C7 C6 C5 -0.9(2) . . . . ?
C4 N1 C1 Cu1 3.25(18) . . . . ?
C4 N1 C1 N2 178.11(10) . . . . ?
C4 N1 C2 C3 -178.16(11) . . . . ?
C4 C5 C6 C7 0.31(19) . . . . ?
C4 C5 C10 C17 -98.11(14) . . . . ?
C4 C5 C10 C11 132.36(12) . . . . ?
C42 C37 C38 C43 -174.82(13) . . . . ?
C42 C37 C38 C39 3.0(2) . . . . ?
C42 C41 C40 C39 1.6(2) . . . . ?
C42 C41 C40 C56 179.39(14) . . . . ?
C9 C24 C31 C32 88.45(15) . . . . ?
C9 C24 C31 C36 -89.40(14) . . . . ?
C9 C24 C25 C30 -178.22(12) . . . . ?
C9 C24 C25 C26 5.77(19) . . . . ?
C3 N2 C1 Cu1 174.85(9) . . . . ?
C3 N2 C1 N1 -0.04(14) . . . . ?
C3 N2 C37 C42 -91.50(16) . . . . ?
C3 N2 C37 C38 91.06(16) . . . . ?
C31 C24 C9 C8 -58.94(16) . . . . ?
C31 C24 C9 C4 121.14(13) . . . . ?
C31 C24 C25 C30 -51.19(17) . . . . ?
C31 C24 C25 C26 132.81(14) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C31 C36 C35 C34 0.1(2) . . . . ?
C41 C42 C57 C58 -83.79(16) . . . . ?
C41 C42 C57 C64 45.38(18) . . . . ?
C41 C40 C39 C38 -0.7(2) . . . . ?
C23 C7 C6 C5 -179.90(12) . . . . ?
C23 C7 C8 C9 179.43(13) . . . . ?
C38 C37 C42 C41 -2.0(2) . . . . ?
C38 C37 C42 C57 177.82(12) . . . . ?
C2 N1 C1 Cu1 -174.64(9) . . . . ?
C2 N1 C1 N2 0.22(13) . . . . ?
C2 N1 C4 C5 80.55(16) . . . . ?
C2 N1 C4 C9 -100.74(15) . . . . ?
C32 C31 C36 C35 -1.2(2) . . . . ?
C32 C33 C34 C35 -0.6(2) . . . . ?
C10 C5 C6 C7 179.70(12) . . . . ?
C10 C5 C4 N1 0.05(17) . . . . ?
C10 C5 C4 C9 -178.61(12) . . . . ?
C10 C17 C18 C19 177.15(13) . . . . ?
C10 C11 C12 C13 178.96(15) . . . . ?
C10 C11 C16 C15 -177.82(15) . . . . ?
C50 C55 C54 C53 -0.4(2) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C22 C17 C18 C19 -2.5(2) . . . . ?
C22 C21 C20 C19 -1.6(2) . . . . ?
C64 C65 C66 C67 0.5(3) . . . . ?
C64 C69 C68 C67 0.7(3) . . . . ?
C59 C58 C57 C42 -157.17(12) . . . . ?
C59 C58 C57 C64 73.24(15) . . . . ?
C59 C58 C63 C62 -0.9(2) . . . . ?
C59 C60 C61 C62 -1.5(3) . . . . ?
C17 C10 C11 C12 163.84(13) . . . . ?
C17 C10 C11 C16 -16.26(19) . . . . ?
C17 C22 C21 C20 -1.0(2) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C44 C49 C48 C47 0.1(3) . . . . ?
C43 C38 C39 C40 176.20(14) . . . . ?
C43 C50 C55 C54 -176.39(14) . . . . ?
C43 C50 C51 C52 176.34(15) . . . . ?
C43 C44 C45 C46 -177.31(15) . . . . ?
C43 C44 C49 C48 177.50(14) . . . . ?
C57 C58 C59 C60 -178.25(14) . . . . ?
C57 C58 C63 C62 176.53(14) . . . . ?
C57 C42 C41 C40 179.81(13) . . . . ?
C57 C64 C65 C66 -176.67(14) . . . . ?
C57 C64 C69 C68 176.21(14) . . . . ?
C25 C24 C9 C8 70.23(16) . . . . ?
C25 C24 C9 C4 -109.69(14) . . . . ?
C25 C24 C31 C32 -40.72(17) . . . . ?
C25 C24 C31 C36 141.43(13) . . . . ?
C25 C30 C29 C28 0.8(3) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C39 C38 C43 C50 -33.28(18) . . . . ?
C39 C38 C43 C44 94.78(16) . . . . ?
C11 C10 C17 C22 74.13(16) . . . . ?
C11 C10 C17 C18 -105.49(14) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C11 C16 C15 C14 -1.2(3) . . . . ?
C21 C22 C17 C10 -176.62(13) . . . . ?
C21 C22 C17 C18 3.0(2) . . . . ?
C21 C20 C19 C18 2.1(2) . . . . ?
C63 C58 C59 C60 -0.6(2) . . . . ?
C63 C58 C57 C42 25.37(18) . . . . ?
C63 C58 C57 C64 -104.23(15) . . . . ?
C63 C62 C61 C60 0.0(3) . . . . ?
C33 C34 C35 C36 0.8(2) . . . . ?
C55 C50 C43 C38 104.65(15) . . . . ?
C55 C50 C43 C44 -23.94(18) . . . . ?
C55 C50 C51 C52 -1.3(2) . . . . ?
C55 C54 C53 C52 -0.1(3) . . . . ?
C36 C31 C32 C33 1.4(2) . . . . ?
C30 C25 C26 C27 0.1(2) . . . . ?
C12 C11 C16 C15 2.1(2) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C56 C40 C39 C38 -178.46(14) . . . . ?
C65 C64 C57 C58 20.49(18) . . . . ?
C65 C64 C57 C42 -109.22(15) . . . . ?
C65 C64 C69 C68 -1.0(2) . . . . ?
C69 C64 C57 C58 -156.60(13) . . . . ?
C69 C64 C57 C42 73.69(16) . . . . ?
C69 C64 C65 C66 0.4(2) . . . . ?
C45 C44 C43 C38 -22.48(19) . . . . ?
C45 C44 C43 C50 104.07(16) . . . . ?
C45 C44 C49 C48 -0.6(2) . . . . ?
C51 C50 C43 C38 -72.86(16) . . . . ?
C51 C50 C43 C44 158.56(13) . . . . ?
C51 C50 C55 C54 1.1(2) . . . . ?
C51 C52 C53 C54 -0.1(3) . . . . ?
C66 C67 C68 C69 0.3(3) . . . . ?
C72 C77 C76 C75 0.1(3) . . . . ?
C72 C73 C74 C75 0.0(3) . . . . ?
C26 C25 C30 C29 -0.9(2) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C71 C72 C77 C76 178.98(15) . . . . ?
C71 C72 C73 C74 -179.01(16) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C77 C72 C73 C74 -0.1(2) . . . . ?
C77 C76 C75 C74 -0.2(3) . . . . ?
C68 C67 C66 C65 -0.9(3) . . . . ?
C49 C44 C43 C38 159.48(13) . . . . ?
C49 C44 C43 C50 -73.97(16) . . . . ?
C49 C44 C45 C46 0.7(2) . . . . ?
C49 C48 C47 C46 0.3(3) . . . . ?
C73 C72 C77 C76 0.0(2) . . . . ?
C76 C75 C74 C73 0.2(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C16 C11 C12 C13 -0.9(2) . . . . ?
C48 C47 C46 C45 -0.2(3) . . . . ?


####################################################################### 
# 
# 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_ba130_final2_a
_database_code_depnum_ccdc_archive 'CCDC 2345813'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H67 Cu F2 N2 O S, C7 H8'
_chemical_formula_sum            'C95 H75 Cu F2 N2 O S'
_chemical_formula_weight         1394.17
_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      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                   14.7045(14)
_cell_length_b                   25.388(2)
_cell_length_c                   19.6946(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.099(4)
_cell_angle_gamma                90
_cell_volume                     7333.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1326 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.9316.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            163769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13422
_reflns_number_total             15033
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.973
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.105
_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)+(0.0536P)²+28.0737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1857
_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 Ternary CH refined with riding coordinates:
 C10(H10), C43(H43), C24(H24), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C41(H41), C39(H39), C2(H2), C8(H8), C18(H18), C55(H55), C51(H51),
 C6(H6), C59(H59), C16(H16), C45(H45), C63(H63), C49(H49), C22(H22), C12(H12),
 C32(H32), C65(H65), C19(H19), C60(H60), C54(H54), C15(H15), C48(H48), C61(H61),
  C21(H21), C53(H53), C20(H20), C52(H52), C36(H36), C30(H30), C90(H90),
 C93(H93), C14(H14), C94(H94), C62(H62), C88(H88), C13(H13), C69(H69), C87(H87),
  C92(H92), C47(H47), C91(H91), C84(H84), C46(H46), C26(H26), C78(H78),
 C29(H29), C85(H85), C79(H79), C34(H34), C33(H33), C66(H66), C35(H35), C76(H76),
  C28(H28), C82(H82), C67(H67), C27(H27), C68(H68), C74(H74), C75(H75), C81(H81)
2.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C23(H23A,H23B,H23C), C95(H95A,H95B,H95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33846(3) 0.30633(2) 0.35985(2) 0.02105(12) Uani 1 1 d . . . A 1
S1 S 0.70957(8) 0.33441(5) 0.50109(6) 0.0415(3) Uani 1 1 d . . . A 1
N2 N 0.26463(18) 0.26931(10) 0.23004(13) 0.0146(5) Uani 1 1 d . . . . .
N1 N 0.32468(18) 0.20543(10) 0.28830(14) 0.0146(5) Uani 1 1 d . . . . .
F1 F 0.2121(2) 0.55621(10) 0.28372(15) 0.0518(7) Uani 1 1 d . . . A 1
O1 O 0.3473(2) 0.34664(10) 0.43497(13) 0.0299(6) Uani 1 1 d . . . A 1
F2 F 0.2879(2) 0.44586(15) 0.71514(16) 0.0738(11) Uani 1 1 d . . . A 1
C37 C 0.2381(2) 0.32267(12) 0.21107(16) 0.0147(6) Uani 1 1 d . . . . .
C1 C 0.3113(2) 0.25837(12) 0.29022(16) 0.0148(6) Uani 1 1 d . . . . .
C38 C 0.1489(2) 0.33943(13) 0.21984(16) 0.0157(6) Uani 1 1 d . . . . .
C3 C 0.2501(2) 0.22426(13) 0.19075(17) 0.0182(7) Uani 1 1 d . . . . .
H3 H 0.219415 0.222260 0.146699 0.022 Uiso 1 1 calc R U . . .
C41 C 0.2764(2) 0.40707(13) 0.16780(17) 0.0199(7) Uani 1 1 d . . . . .
H41 H 0.319864 0.430468 0.150878 0.024 Uiso 1 1 calc R U . . .
C39 C 0.1257(2) 0.39063(13) 0.20113(17) 0.0184(7) Uani 1 1 d . . . . .
H39 H 0.065544 0.402725 0.206699 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2878(2) 0.18404(13) 0.22716(17) 0.0186(7) Uani 1 1 d . . . . .
H2 H 0.289018 0.148095 0.213854 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2450(2) 0.18658(12) 0.41797(16) 0.0160(6) Uani 1 1 d . . . . .
H10 H 0.237141 0.221822 0.395632 0.019 Uiso 1 1 calc R U . . .
C42 C 0.3031(2) 0.35581(13) 0.18534(16) 0.0168(6) Uani 1 1 d . . . . .
C9 C 0.3406(2) 0.16720(12) 0.40361(17) 0.0166(6) Uani 1 1 d . . . . .
C40 C 0.1881(2) 0.42485(13) 0.17438(17) 0.0195(7) Uani 1 1 d . . . . .
C4 C 0.3778(2) 0.17666(12) 0.34092(16) 0.0158(6) Uani 1 1 d . . . . .
C17 C 0.2359(2) 0.19544(13) 0.49417(17) 0.0182(7) Uani 1 1 d . . . . .
C11 C 0.1690(2) 0.15159(13) 0.38647(16) 0.0184(7) Uani 1 1 d . . . . .
C5 C 0.4651(2) 0.15980(13) 0.32804(17) 0.0182(7) Uani 1 1 d . . . . .
C50 C 0.4006(2) 0.30784(13) 0.10454(18) 0.0203(7) Uani 1 1 d . . . . .
C8 C 0.3942(2) 0.13981(13) 0.45300(18) 0.0210(7) Uani 1 1 d . . . . .
H8 H 0.370524 0.133147 0.495799 0.025 Uiso 1 1 calc R U . . .
C43 C 0.3981(2) 0.33546(13) 0.17325(17) 0.0182(7) Uani 1 1 d . . . . .
H43 H 0.412670 0.307961 0.208718 0.022 Uiso 1 1 calc R U . . .
C44 C 0.4712(2) 0.37776(14) 0.18402(18) 0.0211(7) Uani 1 1 d . . . . .
C58 C 0.0036(2) 0.32955(13) 0.27965(18) 0.0208(7) Uani 1 1 d . . . . .
C31 C 0.6032(2) 0.19573(15) 0.27671(17) 0.0228(7) Uani 1 1 d . . . . .
C18 C 0.2018(2) 0.15687(14) 0.53556(18) 0.0214(7) Uani 1 1 d . . . . .
H18 H 0.180706 0.124470 0.516082 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5083(2) 0.17124(14) 0.26141(17) 0.0198(7) Uani 1 1 d . . . . .
H24 H 0.469658 0.198602 0.236879 0.024 Uiso 1 1 calc R U . . .
C57 C 0.0783(2) 0.30108(13) 0.24449(17) 0.0191(7) Uani 1 1 d . . . . .
H57 H 0.110738 0.277785 0.279280 0.023 Uiso 1 1 calc R U . . .
C55 C 0.4783(3) 0.27854(15) 0.0920(2) 0.0272(8) Uani 1 1 d . . . . .
H55 H 0.527085 0.276042 0.126093 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3297(3) 0.31048(14) 0.05375(19) 0.0246(7) Uani 1 1 d . . . . .
H51 H 0.276357 0.330104 0.061360 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5160(2) 0.13313(14) 0.37995(18) 0.0222(7) Uani 1 1 d . . . . .
H6 H 0.576379 0.122413 0.372466 0.027 Uiso 1 1 calc R U . . .
C59 C -0.0799(2) 0.34245(15) 0.24611(19) 0.0252(7) Uani 1 1 d . . . . .
H59 H -0.092815 0.332125 0.200067 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5106(2) 0.12379(15) 0.21415(19) 0.0249(8) Uani 1 1 d . . . . .
C16 C 0.1829(3) 0.10246(14) 0.3589(2) 0.0262(8) Uani 1 1 d . . . . .
H16 H 0.243303 0.089511 0.356962 0.031 Uiso 1 1 calc R U . . .
C45 C 0.5137(3) 0.38473(16) 0.2484(2) 0.0304(8) Uani 1 1 d . . . . .
H45 H 0.496870 0.363189 0.284947 0.037 Uiso 1 1 calc R U . . .
C63 C 0.0197(3) 0.34466(16) 0.3475(2) 0.0297(8) Uani 1 1 d . . . . .
H63 H 0.076005 0.335837 0.371442 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4816(2) 0.12181(14) 0.44170(19) 0.0243(7) Uani 1 1 d . . . . .
C49 C 0.4961(2) 0.41020(15) 0.1312(2) 0.0262(8) Uani 1 1 d . . . . .
H49 H 0.467662 0.405931 0.086708 0.031 Uiso 1 1 calc R U . . .
C56 C 0.1595(3) 0.47969(14) 0.1525(2) 0.0261(8) Uani 1 1 d . . . . .
H56A H 0.212164 0.503350 0.157766 0.039 Uiso 1 1 calc R U . . .
H56B H 0.111752 0.492221 0.180784 0.039 Uiso 1 1 calc R U . . .
H56C H 0.135939 0.479118 0.104661 0.039 Uiso 1 1 calc R U . . .
C64 C 0.0425(2) 0.26572(14) 0.1857(2) 0.0254(8) Uani 1 1 d . . . . .
C71 C 0.4829(3) 0.39673(15) 0.44804(19) 0.0280(8) Uani 1 1 d . . . A 1
C22 C 0.2646(3) 0.24269(15) 0.52342(19) 0.0280(8) Uani 1 1 d . . . . .
H22 H 0.287410 0.269632 0.495785 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0792(3) 0.16987(16) 0.3878(2) 0.0290(8) Uani 1 1 d . . . . .
H12 H 0.068331 0.203845 0.405744 0.035 Uiso 1 1 calc R U . . .
C83 C 0.3386(3) 0.43837(14) 0.39898(19) 0.0259(8) Uani 1 1 d . . . A 1
C32 C 0.6827(3) 0.16996(17) 0.2628(2) 0.0300(8) Uani 1 1 d . . . . .
H32 H 0.679892 0.136068 0.242274 0.036 Uiso 1 1 calc R U . . .
C70 C 0.3810(3) 0.39657(15) 0.44783(19) 0.0264(8) Uani 1 1 d . . . A 1
C89 C 0.1960(3) 0.50484(16) 0.9039(2) 0.0293(8) Uani 1 1 d . . . . .
C72 C 0.5645(3) 0.39641(16) 0.4589(2) 0.0322(9) Uani 1 1 d . . . A 1
C65 C 0.0366(3) 0.28320(18) 0.1186(2) 0.0339(9) Uani 1 1 d . . . . .
H65 H 0.054271 0.318265 0.108988 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1980(2) 0.16514(16) 0.60528(19) 0.0264(8) Uani 1 1 d . . . . .
H19 H 0.175277 0.138320 0.633122 0.032 Uiso 1 1 calc R U . . .
C60 C -0.1452(3) 0.37058(16) 0.2799(2) 0.0327(9) Uani 1 1 d . . . . .
H60 H -0.201849 0.379450 0.256464 0.039 Uiso 1 1 calc R U . . .
C77 C 0.3569(3) 0.41223(15) 0.52096(19) 0.0262(8) Uani 1 1 d . . . A 1
C54 C 0.4846(3) 0.25311(16) 0.0302(2) 0.0336(9) Uani 1 1 d . . . . .
H54 H 0.537975 0.233679 0.022130 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1096(3) 0.07166(16) 0.3339(2) 0.0337(9) Uani 1 1 d . . . . .
H15 H 0.120447 0.037942 0.315156 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5630(3) 0.44913(16) 0.1438(2) 0.0347(9) Uani 1 1 d . . . . .
H48 H 0.579165 0.471534 0.107914 0.042 Uiso 1 1 calc R U . . .
C61 C -0.1275(3) 0.38546(17) 0.3469(2) 0.0375(10) Uani 1 1 d . . . . .
H61 H -0.171860 0.404567 0.369608 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2604(3) 0.25110(18) 0.5930(2) 0.0380(10) Uani 1 1 d . . . . .
H21 H 0.280396 0.283676 0.612541 0.046 Uiso 1 1 calc R U . . .
C53 C 0.4139(3) 0.25581(16) -0.0199(2) 0.0342(9) Uani 1 1 d . . . . .
H53 H 0.418358 0.238093 -0.061990 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5379(3) 0.09148(18) 0.4958(2) 0.0348(10) Uani 1 1 d . . . . .
H23A H 0.524082 0.104182 0.540958 0.052 Uiso 1 1 calc R U . . .
H23B H 0.602835 0.096704 0.489751 0.052 Uiso 1 1 calc R U . . .
H23C H 0.523193 0.053905 0.491903 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2273(3) 0.21218(18) 0.63369(19) 0.0307(9) Uani 1 1 d . . . . .
H20 H 0.224842 0.217929 0.681185 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3364(3) 0.28453(16) -0.0082(2) 0.0321(9) Uani 1 1 d . . . . .
H52 H 0.287641 0.286566 -0.042496 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6096(3) 0.24495(18) 0.3075(2) 0.0383(10) Uani 1 1 d . . . . .
H36 H 0.555614 0.263073 0.317579 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5165(3) 0.07168(16) 0.2370(2) 0.0318(9) Uani 1 1 d . . . . .
H30 H 0.513959 0.064418 0.284131 0.038 Uiso 1 1 calc R U . . .
C90 C 0.2203(3) 0.45956(17) 0.8694(2) 0.0312(9) Uani 1 1 d . . . . .
H90 H 0.192595 0.452548 0.825273 0.037 Uiso 1 1 calc R U . . .
C93 C 0.3017(3) 0.47935(17) 0.9972(2) 0.0377(10) Uani 1 1 d . . . . .
H93 H 0.330119 0.486483 1.041077 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0214(3) 0.08977(17) 0.3361(2) 0.0342(9) Uani 1 1 d . . . . .
H14 H -0.028557 0.068668 0.319102 0.041 Uiso 1 1 calc R U . . .
C94 C 0.2368(3) 0.51373(16) 0.9683(2) 0.0320(9) Uani 1 1 d . . . . .
H94 H 0.220047 0.543866 0.993166 0.038 Uiso 1 1 calc R U . . .
C62 C -0.0456(3) 0.37251(18) 0.3805(2) 0.0380(10) Uani 1 1 d . . . . .
H62 H -0.033446 0.382637 0.426743 0.046 Uiso 1 1 calc R U . . .
C88 C 0.3878(3) 0.48136(17) 0.3783(2) 0.0361(9) Uani 1 1 d . . . A 1
H88 H 0.451317 0.483466 0.390543 0.043 Uiso 1 1 calc R U . A 1
C13 C 0.0063(3) 0.13938(18) 0.3635(2) 0.0355(9) Uani 1 1 d . . . . .
H13 H -0.054129 0.152194 0.365445 0.043 Uiso 1 1 calc R U . . .
C86 C 0.2549(3) 0.51694(16) 0.3215(2) 0.0360(10) Uani 1 1 d . . . A 1
C69 C 0.0163(3) 0.21462(16) 0.1988(3) 0.0387(10) Uani 1 1 d . . . . .
H69 H 0.018715 0.201917 0.244260 0.046 Uiso 1 1 calc R U . . .
C73 C 0.6584(3) 0.3945(2) 0.4799(2) 0.0377(10) Uani 1 1 d . . . A 1
C87 C 0.3451(3) 0.52153(18) 0.3397(2) 0.0426(11) Uani 1 1 d . . . A 1
H87 H 0.378560 0.551400 0.326501 0.051 Uiso 1 1 calc R U . A 1
C92 C 0.3253(3) 0.43488(18) 0.9625(3) 0.0426(11) Uani 1 1 d . . . . .
H92 H 0.369446 0.411071 0.982230 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6052(3) 0.45484(16) 0.2082(3) 0.0385(10) Uani 1 1 d . . . . .
H47 H 0.651134 0.480797 0.216529 0.046 Uiso 1 1 calc R U . . .
C91 C 0.2831(3) 0.42530(18) 0.8978(2) 0.0395(10) Uani 1 1 d . . . . .
H91 H 0.298483 0.394599 0.873554 0.047 Uiso 1 1 calc R U . . .
C84 C 0.2475(3) 0.43497(16) 0.3780(2) 0.0348(9) Uani 1 1 d . . . A 1
H84 H 0.213638 0.405062 0.390554 0.042 Uiso 1 1 calc R U . A 1
C46 C 0.5808(3) 0.42301(17) 0.2602(2) 0.0396(10) Uani 1 1 d . . . . .
H46 H 0.609826 0.427133 0.304530 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5138(3) 0.13281(19) 0.1450(2) 0.0406(10) Uani 1 1 d . . . . .
H26 H 0.509390 0.167809 0.127983 0.049 Uiso 1 1 calc R U . . .
C78 C 0.4101(3) 0.44544(16) 0.5625(2) 0.0337(9) Uani 1 1 d . . . A 1
H78 H 0.463512 0.460380 0.546056 0.040 Uiso 1 1 calc R U . A 1
C29 C 0.5261(3) 0.03043(19) 0.1919(3) 0.0432(11) Uani 1 1 d . . . . .
H29 H 0.530293 -0.004724 0.208331 0.052 Uiso 1 1 calc R U . . .
C95 C 0.1263(3) 0.5420(2) 0.8717(3) 0.0474(11) Uani 1 1 d . . . . .
H95A H 0.124358 0.538468 0.822118 0.071 Uiso 1 1 calc R U . . .
H95B H 0.142795 0.578280 0.884587 0.071 Uiso 1 1 calc R U . . .
H95C H 0.066274 0.533677 0.887527 0.071 Uiso 1 1 calc R U . . .
C85 C 0.2039(3) 0.47425(17) 0.3390(2) 0.0390(10) Uani 1 1 d . . . A 1
H85 H 0.140942 0.471737 0.324819 0.047 Uiso 1 1 calc R U . A 1
C79 C 0.3871(3) 0.45755(17) 0.6282(2) 0.0385(10) Uani 1 1 d . . . A 1
H79 H 0.423952 0.480470 0.656632 0.046 Uiso 1 1 calc R U . A 1
C34 C 0.7730(3) 0.2421(2) 0.3092(2) 0.0515(15) Uani 1 1 d . . . . .
H34 H 0.830827 0.257786 0.320219 0.062 Uiso 1 1 calc R U . . .
C33 C 0.7673(3) 0.1939(2) 0.2789(2) 0.0459(13) Uani 1 1 d . . . . .
H33 H 0.821578 0.176227 0.268580 0.055 Uiso 1 1 calc R U . . .
C66 C 0.0056(3) 0.2506(2) 0.0652(3) 0.0476(12) Uani 1 1 d . . . . .
H66 H 0.001474 0.263350 0.019740 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6942(4) 0.2679(2) 0.3238(2) 0.0533(15) Uani 1 1 d . . . . .
H35 H 0.697728 0.301525 0.345084 0.064 Uiso 1 1 calc R U . . .
C76 C 0.8077(3) 0.3649(2) 0.5290(2) 0.0463(12) Uani 1 1 d . . . A 1
H76 H 0.860461 0.346959 0.547511 0.056 Uiso 1 1 calc R U . A 1
C28 C 0.5297(4) 0.0402(2) 0.1236(3) 0.0548(14) Uani 1 1 d . . . . .
H28 H 0.536341 0.011954 0.092745 0.066 Uiso 1 1 calc R U . . .
C82 C 0.2797(3) 0.3909(2) 0.5459(2) 0.0458(12) Uani 1 1 d . . . A 1
H82 H 0.242088 0.368052 0.518020 0.055 Uiso 1 1 calc R U . A 1
C80 C 0.3103(3) 0.4355(2) 0.6503(2) 0.0439(11) Uani 1 1 d . . . A 1
C67 C -0.0191(3) 0.2000(2) 0.0788(3) 0.0588(16) Uani 1 1 d . . . . .
H67 H -0.039923 0.177395 0.042537 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5235(4) 0.0912(2) 0.1002(2) 0.0556(14) Uani 1 1 d . . . . .
H27 H 0.525847 0.098037 0.052897 0.067 Uiso 1 1 calc R U . . .
C68 C -0.0138(3) 0.1817(2) 0.1448(4) 0.0594(16) Uani 1 1 d . . . . .
H68 H -0.030661 0.146346 0.153669 0.071 Uiso 1 1 calc R U . . .
C74 C 0.7171(4) 0.4347(2) 0.4931(3) 0.0556(14) Uani 1 1 d . . . A 1
H74 H 0.702196 0.470536 0.483891 0.067 Uiso 1 1 calc R U . A 1
C75 C 0.8023(4) 0.4181(2) 0.5218(3) 0.0576(14) Uani 1 1 d . . . A 1
H75 H 0.850986 0.441473 0.534728 0.069 Uiso 1 1 calc R U . A 1
C81 C 0.2566(4) 0.4023(3) 0.6108(3) 0.0605(16) Uani 1 1 d . . . A 1
H81 H 0.203658 0.387187 0.627769 0.073 Uiso 1 1 calc R U . 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
Cu1 O1 1.796(3) . ?
Cu1 C1 1.856(3) . ?
S1 C73 1.738(5) . ?
S1 C76 1.695(5) . ?
N2 C37 1.451(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.389(4) . ?
N1 C1 1.359(4) . ?
N1 C2 1.395(4) . ?
N1 C4 1.450(4) . ?
F1 C86 1.369(5) . ?
O1 C70 1.378(4) . ?
F2 C80 1.367(5) . ?
C37 C38 1.401(4) . ?
C37 C42 1.396(4) . ?
C38 C39 1.387(5) . ?
C38 C57 1.527(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.344(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(5) . ?
C41 C40 1.390(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(5) . ?
C2 H2 0.9500 . ?
C10 H10 1.0000 . ?
C10 C9 1.534(4) . ?
C10 C17 1.533(4) . ?
C10 C11 1.524(5) . ?
C42 C43 1.524(5) . ?
C9 C4 1.406(4) . ?
C9 C8 1.394(5) . ?
C40 C56 1.508(5) . ?
C4 C5 1.394(5) . ?
C17 C18 1.391(5) . ?
C17 C22 1.384(5) . ?
C11 C16 1.382(5) . ?
C11 C12 1.402(5) . ?
C5 C24 1.526(4) . ?
C5 C6 1.398(5) . ?
C50 C43 1.527(5) . ?
C50 C55 1.400(5) . ?
C50 C51 1.394(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.524(5) . ?
C44 C45 1.385(5) . ?
C44 C49 1.395(5) . ?
C58 C57 1.522(5) . ?
C58 C59 1.392(5) . ?
C58 C63 1.394(5) . ?
C31 C24 1.538(5) . ?
C31 C32 1.384(5) . ?
C31 C36 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(5) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(5) . ?
C57 H57 1.0000 . ?
C57 C64 1.528(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.387(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.401(5) . ?
C25 C30 1.398(6) . ?
C25 C26 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.392(6) . ?
C7 C23 1.513(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.404(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C64 C65 1.392(6) . ?
C64 C69 1.382(6) . ?
C71 C70 1.498(6) . ?
C71 C72 1.204(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C83 C70 1.535(5) . ?
C83 C88 1.386(6) . ?
C83 C84 1.377(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(6) . ?
C70 C77 1.559(5) . ?
C89 C90 1.395(6) . ?
C89 C94 1.383(6) . ?
C89 C95 1.500(6) . ?
C72 C73 1.413(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(6) . ?
C77 C78 1.379(5) . ?
C77 C82 1.379(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.379(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.373(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20 0.9500 . ?
C52 H52 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.391(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.360(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(6) . ?
C93 C92 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(6) . ?
C94 H94 0.9500 . ?
C62 H62 0.9500 . ?
C88 H88 0.9500 . ?
C88 C87 1.393(6) . ?
C13 H13 0.9500 . ?
C86 C87 1.355(7) . ?
C86 C85 1.376(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.400(7) . ?
C73 C74 1.351(7) . ?
C87 H87 0.9500 . ?
C92 H92 0.9500 . ?
C92 C91 1.397(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.373(7) . ?
C91 H91 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.387(6) . ?
C46 H46 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.391(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.395(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(7) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C85 H85 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.359(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.361(8) . ?
C34 C35 1.381(8) . ?
C33 H33 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.366(8) . ?
C35 H35 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.359(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.375(8) . ?
C82 H82 0.9500 . ?
C82 C81 1.375(6) . ?
C80 C81 1.361(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(9) . ?
C27 H27 0.9500 . ?
C68 H68 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.402(8) . ?
C75 H75 0.9500 . ?
C81 H81 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
O1 Cu1 C1 168.97(13) . . ?
C76 S1 C73 91.2(2) . . ?
C1 N2 C37 121.8(3) . . ?
C1 N2 C3 111.5(3) . . ?
C3 N2 C37 126.7(3) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 123.4(3) . . ?
C2 N1 C4 125.3(3) . . ?
C70 O1 Cu1 132.8(2) . . ?
C38 C37 N2 119.3(3) . . ?
C42 C37 N2 118.5(3) . . ?
C42 C37 C38 122.2(3) . . ?
N2 C1 Cu1 125.5(2) . . ?
N2 C1 N1 104.1(3) . . ?
N1 C1 Cu1 130.2(2) . . ?
C37 C38 C57 120.6(3) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C57 121.5(3) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.7 . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.8(3) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(3) . . ?
C40 C39 H39 119.0 . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
C9 C10 H10 106.5 . . ?
C17 C10 H10 106.5 . . ?
C17 C10 C9 111.9(3) . . ?
C11 C10 H10 106.5 . . ?
C11 C10 C9 113.1(3) . . ?
C11 C10 C17 111.8(3) . . ?
C37 C42 C43 120.8(3) . . ?
C41 C42 C37 117.7(3) . . ?
C41 C42 C43 121.4(3) . . ?
C4 C9 C10 121.7(3) . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 C4 117.5(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C56 121.1(3) . . ?
C39 C40 C56 120.4(3) . . ?
C9 C4 N1 119.3(3) . . ?
C5 C4 N1 118.7(3) . . ?
C5 C4 C9 121.9(3) . . ?
C18 C17 C10 122.1(3) . . ?
C22 C17 C10 119.3(3) . . ?
C22 C17 C18 118.6(3) . . ?
C16 C11 C10 124.1(3) . . ?
C16 C11 C12 118.2(3) . . ?
C12 C11 C10 117.6(3) . . ?
C4 C5 C24 122.9(3) . . ?
C4 C5 C6 117.9(3) . . ?
C6 C5 C24 119.2(3) . . ?
C55 C50 C43 118.2(3) . . ?
C51 C50 C43 123.3(3) . . ?
C51 C50 C55 118.5(3) . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C7 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C42 C43 C50 112.0(3) . . ?
C42 C43 H43 106.3 . . ?
C50 C43 H43 106.3 . . ?
C44 C43 C42 112.7(3) . . ?
C44 C43 C50 112.7(3) . . ?
C44 C43 H43 106.3 . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 C49 118.8(3) . . ?
C49 C44 C43 122.1(3) . . ?
C59 C58 C57 122.5(3) . . ?
C59 C58 C63 118.3(3) . . ?
C63 C58 C57 119.2(3) . . ?
C32 C31 C24 122.5(3) . . ?
C32 C31 C36 118.7(4) . . ?
C36 C31 C24 118.7(3) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C5 C24 C31 109.6(3) . . ?
C5 C24 H24 106.9 . . ?
C31 C24 H24 106.9 . . ?
C25 C24 C5 113.8(3) . . ?
C25 C24 C31 112.4(3) . . ?
C25 C24 H24 106.9 . . ?
C38 C57 H57 107.1 . . ?
C38 C57 C64 109.8(3) . . ?
C58 C57 C38 111.7(3) . . ?
C58 C57 H57 107.1 . . ?
C58 C57 C64 113.7(3) . . ?
C64 C57 H57 107.1 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.6(4) . . ?
C54 C55 H55 119.7 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 H6 118.8 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C30 C25 C24 123.7(3) . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 C30 117.8(4) . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.9(4) . . ?
C62 C63 H63 119.6 . . ?
C8 C7 C23 121.1(3) . . ?
C6 C7 C8 118.1(3) . . ?
C6 C7 C23 120.7(3) . . ?
C44 C49 H49 119.9 . . ?
C44 C49 C48 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C65 C64 C57 121.8(3) . . ?
C69 C64 C57 119.7(4) . . ?
C69 C64 C65 118.5(4) . . ?
C72 C71 C70 169.9(4) . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C88 C83 C70 122.1(4) . . ?
C84 C83 C70 119.2(3) . . ?
C84 C83 C88 118.5(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
O1 C70 C71 110.5(3) . . ?
O1 C70 C83 113.3(3) . . ?
O1 C70 C77 107.5(3) . . ?
C71 C70 C83 111.2(3) . . ?
C71 C70 C77 106.9(3) . . ?
C83 C70 C77 107.1(3) . . ?
C90 C89 C95 120.3(4) . . ?
C94 C89 C90 118.1(4) . . ?
C94 C89 C95 121.5(4) . . ?
C71 C72 C73 173.1(4) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.6(4) . . ?
C66 C65 H65 119.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.8 . . ?
C78 C77 C70 123.2(3) . . ?
C82 C77 C70 118.5(3) . . ?
C82 C77 C78 118.3(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.0 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7(4) . . ?
C62 C61 H61 120.2 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C54 C53 H53 120.2 . . ?
C54 C53 C52 119.6(4) . . ?
C52 C53 H53 120.2 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C31 C36 H36 119.7 . . ?
C31 C36 C35 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.1(4) . . ?
C91 C90 H90 119.4 . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.2(4) . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C89 C94 C93 121.0(4) . . ?
C89 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C63 C62 H62 119.8 . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62 119.8 . . ?
C83 C88 H88 119.6 . . ?
C83 C88 C87 120.9(4) . . ?
C87 C88 H88 119.6 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
F1 C86 C85 118.2(4) . . ?
C87 C86 F1 119.0(4) . . ?
C87 C86 C85 122.8(4) . . ?
C64 C69 H69 120.1 . . ?
C64 C69 C68 119.7(5) . . ?
C68 C69 H69 120.1 . . ?
C72 C73 S1 119.9(4) . . ?
C74 C73 S1 111.0(4) . . ?
C74 C73 C72 128.9(5) . . ?
C88 C87 H87 120.8 . . ?
C86 C87 C88 118.4(4) . . ?
C86 C87 H87 120.8 . . ?
C93 C92 H92 120.5 . . ?
C93 C92 C91 119.0(4) . . ?
C91 C92 H92 120.5 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120.0 . . ?
C90 C91 C92 120.5(4) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C83 C84 H84 119.3 . . ?
C83 C84 C85 121.5(4) . . ?
C85 C84 H84 119.3 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
C77 C78 H78 119.3 . . ?
C77 C78 C79 121.4(4) . . ?
C79 C78 H78 119.3 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C89 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
C89 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C86 C85 C84 117.9(4) . . ?
C86 C85 H85 121.1 . . ?
C84 C85 H85 121.1 . . ?
C78 C79 H79 121.0 . . ?
C80 C79 C78 117.9(4) . . ?
C80 C79 H79 121.0 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.3(5) . . ?
C67 C66 H66 120.3 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
S1 C76 H76 123.9 . . ?
C75 C76 S1 112.2(4) . . ?
C75 C76 H76 123.9 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C77 C82 H82 119.6 . . ?
C81 C82 C77 120.9(4) . . ?
C81 C82 H82 119.6 . . ?
C79 C80 F2 118.8(4) . . ?
C79 C80 C81 122.2(4) . . ?
C81 C80 F2 119.0(4) . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.3(5) . . ?
C68 C67 H67 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C69 C68 H68 119.7 . . ?
C67 C68 C69 120.5(5) . . ?
C67 C68 H68 119.7 . . ?
C73 C74 H74 123.5 . . ?
C73 C74 C75 113.0(5) . . ?
C75 C74 H74 123.5 . . ?
C76 C75 C74 112.6(5) . . ?
C76 C75 H75 123.7 . . ?
C74 C75 H75 123.7 . . ?
C82 C81 H81 120.4 . . ?
C80 C81 C82 119.3(4) . . ?
C80 C81 H81 120.4 . . ?

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 C70 C71 -71.3(4) . . . . ?
Cu1 O1 C70 C83 54.3(5) . . . . ?
Cu1 O1 C70 C77 172.4(3) . . . . ?
S1 C73 C74 C75 -1.6(6) . . . . ?
S1 C76 C75 C74 0.0(6) . . . . ?
N2 C37 C38 C39 -179.9(3) . . . . ?
N2 C37 C38 C57 -4.1(4) . . . . ?
N2 C37 C42 C41 -179.6(3) . . . . ?
N2 C37 C42 C43 3.8(4) . . . . ?
N2 C3 C2 N1 0.1(4) . . . . ?
N1 C4 C5 C24 1.3(5) . . . . ?
N1 C4 C5 C6 178.6(3) . . . . ?
F1 C86 C87 C88 179.8(4) . . . . ?
F1 C86 C85 C84 -179.2(4) . . . . ?
O1 Cu1 C1 N2 103.4(7) . . . . ?
O1 Cu1 C1 N1 -70.3(8) . . . . ?
O1 C70 C77 C78 149.6(4) . . . . ?
O1 C70 C77 C82 -28.9(5) . . . . ?
F2 C80 C81 C82 -178.7(6) . . . . ?
C37 N2 C1 Cu1 6.2(4) . . . . ?
C37 N2 C1 N1 -178.7(3) . . . . ?
C37 N2 C3 C2 178.3(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C37 C38 C57 C58 154.9(3) . . . . ?
C37 C38 C57 C64 -77.9(4) . . . . ?
C37 C42 C43 C50 83.8(4) . . . . ?
C37 C42 C43 C44 -148.0(3) . . . . ?
C1 Cu1 O1 C70 -156.0(6) . . . . ?
C1 N2 C37 C38 -99.1(4) . . . . ?
C1 N2 C37 C42 80.2(4) . . . . ?
C1 N2 C3 C2 0.5(4) . . . . ?
C1 N1 C2 C3 -0.6(4) . . . . ?
C1 N1 C4 C9 74.8(4) . . . . ?
C1 N1 C4 C5 -104.4(4) . . . . ?
C38 C37 C42 C41 -0.4(5) . . . . ?
C38 C37 C42 C43 -177.0(3) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C38 C39 C40 C56 178.0(3) . . . . ?
C38 C57 C64 C65 -30.8(4) . . . . ?
C38 C57 C64 C69 148.1(3) . . . . ?
C3 N2 C37 C38 83.3(4) . . . . ?
C3 N2 C37 C42 -97.4(4) . . . . ?
C3 N2 C1 Cu1 -175.8(2) . . . . ?
C3 N2 C1 N1 -0.8(3) . . . . ?
C41 C42 C43 C50 -92.7(4) . . . . ?
C41 C42 C43 C44 35.5(4) . . . . ?
C39 C38 C57 C58 -29.5(4) . . . . ?
C39 C38 C57 C64 97.7(4) . . . . ?
C2 N1 C1 Cu1 175.5(2) . . . . ?
C2 N1 C1 N2 0.8(3) . . . . ?
C2 N1 C4 C9 -111.1(4) . . . . ?
C2 N1 C4 C5 69.8(4) . . . . ?
C10 C9 C4 N1 -0.1(5) . . . . ?
C10 C9 C4 C5 179.0(3) . . . . ?
C10 C9 C8 C7 -179.7(3) . . . . ?
C10 C17 C18 C19 177.1(3) . . . . ?
C10 C17 C22 C21 -177.5(4) . . . . ?
C10 C11 C16 C15 176.9(3) . . . . ?
C10 C11 C12 C13 -176.7(4) . . . . ?
C42 C37 C38 C39 0.9(5) . . . . ?
C42 C37 C38 C57 176.6(3) . . . . ?
C42 C41 C40 C39 1.8(5) . . . . ?
C42 C41 C40 C56 -177.5(3) . . . . ?
C42 C43 C44 C45 88.9(4) . . . . ?
C42 C43 C44 C49 -90.2(4) . . . . ?
C9 C10 C17 C18 -94.2(4) . . . . ?
C9 C10 C17 C22 84.0(4) . . . . ?
C9 C10 C11 C16 11.6(5) . . . . ?
C9 C10 C11 C12 -170.7(3) . . . . ?
C9 C4 C5 C24 -177.8(3) . . . . ?
C9 C4 C5 C6 -0.5(5) . . . . ?
C9 C8 C7 C6 1.8(6) . . . . ?
C9 C8 C7 C23 -179.1(4) . . . . ?
C40 C41 C42 C37 -1.0(5) . . . . ?
C40 C41 C42 C43 175.6(3) . . . . ?
C4 N1 C1 Cu1 -9.6(5) . . . . ?
C4 N1 C1 N2 175.7(3) . . . . ?
C4 N1 C2 C3 -175.3(3) . . . . ?
C4 C9 C8 C7 -0.3(5) . . . . ?
C4 C5 C24 C31 128.5(3) . . . . ?
C4 C5 C24 C25 -104.7(4) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
C17 C10 C9 C4 -153.3(3) . . . . ?
C17 C10 C9 C8 26.1(4) . . . . ?
C17 C10 C11 C16 -115.8(4) . . . . ?
C17 C10 C11 C12 61.9(4) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C22 C21 C20 0.0(7) . . . . ?
C11 C10 C9 C4 79.4(4) . . . . ?
C11 C10 C9 C8 -101.3(4) . . . . ?
C11 C10 C17 C18 33.8(4) . . . . ?
C11 C10 C17 C22 -147.9(3) . . . . ?
C11 C16 C15 C14 0.1(6) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C5 C24 C25 C30 -29.9(5) . . . . ?
C5 C24 C25 C26 155.2(3) . . . . ?
C5 C6 C7 C8 -2.7(6) . . . . ?
C5 C6 C7 C23 178.2(4) . . . . ?
C50 C43 C44 C45 -143.2(3) . . . . ?
C50 C43 C44 C49 37.7(5) . . . . ?
C50 C55 C54 C53 -0.7(6) . . . . ?
C50 C51 C52 C53 0.0(6) . . . . ?
C8 C9 C4 N1 -179.5(3) . . . . ?
C8 C9 C4 C5 -0.4(5) . . . . ?
C43 C50 C55 C54 -179.3(3) . . . . ?
C43 C50 C51 C52 179.6(3) . . . . ?
C43 C44 C45 C46 -179.9(4) . . . . ?
C43 C44 C49 C48 179.1(3) . . . . ?
C44 C45 C46 C47 0.7(7) . . . . ?
C44 C49 C48 C47 0.9(6) . . . . ?
C58 C57 C64 C65 95.3(4) . . . . ?
C58 C57 C64 C69 -85.8(4) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C58 C63 C62 C61 0.3(6) . . . . ?
C31 C24 C25 C30 95.5(4) . . . . ?
C31 C24 C25 C26 -79.5(4) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C31 C36 C35 C34 0.3(7) . . . . ?
C18 C17 C22 C21 0.8(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C24 C5 C6 C7 179.5(3) . . . . ?
C24 C31 C32 C33 -178.9(3) . . . . ?
C24 C31 C36 C35 178.4(4) . . . . ?
C24 C25 C30 C29 -174.4(4) . . . . ?
C24 C25 C26 C27 174.7(4) . . . . ?
C57 C38 C39 C40 -175.7(3) . . . . ?
C57 C58 C59 C60 -177.4(3) . . . . ?
C57 C58 C63 C62 177.5(3) . . . . ?
C57 C64 C65 C66 178.8(4) . . . . ?
C57 C64 C69 C68 -177.9(4) . . . . ?
C55 C50 C43 C42 -168.0(3) . . . . ?
C55 C50 C43 C44 63.7(4) . . . . ?
C55 C50 C51 C52 -0.1(5) . . . . ?
C55 C54 C53 C52 0.5(6) . . . . ?
C51 C50 C43 C42 12.2(4) . . . . ?
C51 C50 C43 C44 -116.0(4) . . . . ?
C51 C50 C55 C54 0.5(5) . . . . ?
C6 C5 C24 C31 -48.8(4) . . . . ?
C6 C5 C24 C25 78.0(4) . . . . ?
C59 C58 C57 C38 97.1(4) . . . . ?
C59 C58 C57 C64 -27.9(5) . . . . ?
C59 C58 C63 C62 -0.8(6) . . . . ?
C59 C60 C61 C62 -0.1(6) . . . . ?
C25 C30 C29 C28 -0.2(7) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C16 C11 C12 C13 1.2(6) . . . . ?
C16 C15 C14 C13 0.2(7) . . . . ?
C45 C44 C49 C48 0.0(5) . . . . ?
C63 C58 C57 C38 -81.2(4) . . . . ?
C63 C58 C57 C64 153.8(3) . . . . ?
C63 C58 C59 C60 0.9(5) . . . . ?
C49 C44 C45 C46 -0.8(6) . . . . ?
C49 C48 C47 C46 -1.0(6) . . . . ?
C64 C65 C66 C67 -0.6(7) . . . . ?
C64 C69 C68 C67 -1.2(7) . . . . ?
C71 C70 C77 C78 30.9(5) . . . . ?
C71 C70 C77 C82 -147.5(4) . . . . ?
C22 C17 C18 C19 -1.2(5) . . . . ?
C22 C21 C20 C19 -0.3(7) . . . . ?
C12 C11 C16 C15 -0.8(6) . . . . ?
C83 C70 C77 C78 -88.3(4) . . . . ?
C83 C70 C77 C82 93.2(4) . . . . ?
C83 C88 C87 C86 -1.6(7) . . . . ?
C83 C84 C85 C86 0.2(7) . . . . ?
C32 C31 C24 C5 112.9(4) . . . . ?
C32 C31 C24 C25 -14.7(5) . . . . ?
C32 C31 C36 C35 0.2(6) . . . . ?
C70 C83 C88 C87 -173.2(4) . . . . ?
C70 C83 C84 C85 174.0(4) . . . . ?
C70 C77 C78 C79 -178.6(4) . . . . ?
C70 C77 C82 C81 178.3(5) . . . . ?
C89 C90 C91 C92 -0.3(7) . . . . ?
C72 C71 C70 O1 -98(2) . . . . ?
C72 C71 C70 C83 135(2) . . . . ?
C72 C71 C70 C77 19(2) . . . . ?
C72 C73 C74 C75 171.8(5) . . . . ?
C65 C64 C69 C68 1.0(6) . . . . ?
C65 C66 C67 C68 0.5(8) . . . . ?
C60 C61 C62 C63 0.2(7) . . . . ?
C77 C78 C79 C80 0.0(7) . . . . ?
C77 C82 C81 C80 0.7(10) . . . . ?
C54 C53 C52 C51 -0.1(6) . . . . ?
C15 C14 C13 C12 0.3(7) . . . . ?
C48 C47 C46 C45 0.2(7) . . . . ?
C36 C31 C24 C5 -65.1(4) . . . . ?
C36 C31 C24 C25 167.3(3) . . . . ?
C36 C31 C32 C33 -0.8(5) . . . . ?
C30 C25 C26 C27 -0.5(7) . . . . ?
C30 C29 C28 C27 -0.1(8) . . . . ?
C90 C89 C94 C93 1.6(6) . . . . ?
C93 C92 C91 C90 0.5(7) . . . . ?
C94 C89 C90 C91 -0.7(6) . . . . ?
C94 C93 C92 C91 0.4(7) . . . . ?
C88 C83 C70 O1 -146.4(4) . . . . ?
C88 C83 C70 C71 -21.3(5) . . . . ?
C88 C83 C70 C77 95.2(4) . . . . ?
C88 C83 C84 C85 -2.2(6) . . . . ?
C69 C64 C65 C66 -0.1(6) . . . . ?
C73 S1 C76 C75 -0.7(4) . . . . ?
C73 C74 C75 C76 1.0(7) . . . . ?
C87 C86 C85 C84 1.2(7) . . . . ?
C92 C93 C94 C89 -1.5(6) . . . . ?
C84 C83 C70 O1 37.5(5) . . . . ?
C84 C83 C70 C71 162.6(4) . . . . ?
C84 C83 C70 C77 -80.9(4) . . . . ?
C84 C83 C88 C87 2.9(6) . . . . ?
C26 C25 C30 C29 0.5(6) . . . . ?
C78 C77 C82 C81 -0.2(8) . . . . ?
C78 C79 C80 F2 178.3(5) . . . . ?
C78 C79 C80 C81 0.4(8) . . . . ?
C29 C28 C27 C26 0.1(9) . . . . ?
C95 C89 C90 C91 -179.8(4) . . . . ?
C95 C89 C94 C93 -179.3(4) . . . . ?
C85 C86 C87 C88 -0.5(7) . . . . ?
C79 C80 C81 C82 -0.8(10) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C66 C67 C68 C69 0.4(8) . . . . ?
C35 C34 C33 C32 -0.5(6) . . . . ?
C76 S1 C73 C72 -172.7(4) . . . . ?
C76 S1 C73 C74 1.3(4) . . . . ?
C82 C77 C78 C79 -0.1(7) . . . . ?



# start Validation Reply Form
_vrf_PLAT097_ba130_final2_a      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.97 eA-3  
RESPONSE: Believed to be the Cu atom of a Cu-C-C-Ph moiety that is <10% occupied but could not be resolved.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ba139_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345814'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H55 Cl2 Cu N2, 3(C4 H8 O)'
_chemical_formula_sum            'C87 H79 Cl2 Cu N2 O3'
_chemical_formula_weight         1334.96
_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'
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'
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                   14.389(6)
_cell_length_b                   19.498(9)
_cell_length_c                   25.095(11)
_cell_angle_alpha                88.045(10)
_cell_angle_beta                 89.523(12)
_cell_angle_gamma                84.392(12)
_cell_volume                     7003(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9560.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            344521
_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         25.643
_diffrn_reflns_theta_min         1.887
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23166
_reflns_number_total             26438
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1711
_refine_ls_number_reflns         26438
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.048
_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)+(0.0571P)²+12.5581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C153-C152 = C153-C154
 1.44 with sigma of 0.02
 C152-C151 = O1-C154
 1.53 with sigma of 0.02
 C151-O1
 1.54 with sigma of 0.02
 C153-C151 = C153-O1 = C152-O1 = C151-C154
 2.38 with sigma of 0.04
 C152-C151 \\sim C151-O1 \\sim O1-C154
 with sigma of 0.02
 C153-C152 \\sim C153-C154
 with sigma of 0.02
 C153-C151 \\sim C153-O1
 with sigma of 0.04
 C151-C154 \\sim C152-O1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C153 \\sim C152 \\sim C151 \\sim O1 \\sim C154: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C153, C152, C151, O1, C154
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C55(H55), C23(H23), C85(H85), C10(H10), C42(H42), C98(H98), C117(H117),
 C130(H130)
5.b Secondary CH2 refined with riding coordinates:
 C172(H17C,H17D), C165(H16M,H16N), C173(H17E,H17F), C167(H16A,H16B), C174(H17G,
 H17H), C169(H16C,H16D), C168(H16E,H16F), C171(H17I,H17J), C164(H16O,H16P),
 C161(H16G,H16H), C170(H17A,H17B), C162(H16I,H16J), C160(H16K,H16L), C159(H15A,
 H15B), C163(H16Q,H16R), C157(H15C,H15D), C158(H15E,H15F), C156(H15G,H15H),
 C166(H16S,H16T), C155(H15I,H15J), C153(H15K,H15L), C152(H15M,H15N), C151(H15O,
 H15P), C154(H15Q,H15R)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C77(H77), C38(H38), C40(H40), C78(H78), C83(H83), C8(H8), C2(H2),
 C3(H3), C81(H81), C18(H18), C113(H113), C123(H123), C115(H115), C63(H63),
 C19(H19), C22(H22), C87(H87), C67(H67), C29(H29), C44(H44), C16(H16),
 C119(H119), C12(H12), C142(H142), C106(H106), C91(H91), C110(H110), C48(H48),
 C35(H35), C100(H100), C20(H20), C15(H15), C122(H122), C138(H138), C13(H13),
 C14(H14), C45(H45), C28(H28), C27(H27), C25(H25), C21(H21), C31(H31), C97(H97),
  C89(H89), C26(H26), C57(H57), C88(H88), C108(H108), C93(H93), C66(H66),
 C65(H65), C64(H64), C90(H90), C125(H125), C121(H121), C71(H71), C101(H101),
 C107(H107), C54(H54), C109(H109), C61(H61), C104(H104), C129(H129), C120(H120),
  C141(H141), C32(H32), C46(H46), C33(H33), C75(H75), C96(H96), C34(H34),
 C94(H94), C50(H50), C58(H58), C47(H47), C148(H148), C150(H150), C139(H139),
 C95(H95), C53(H53), C74(H74), C102(H102), C72(H72), C149(H149), C103(H103),
 C136(H136), C59(H59), C128(H128), C146(H146), C140(H140), C60(H60), C147(H147),
  C127(H127), C126(H126), C73(H73), C52(H52), C132(H132), C51(H51), C135(H135),
 C133(H133), C134(H134)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79947(2) 0.16267(2) 0.81108(2) 0.02071(8) Uani 1 1 d . . . . .
Cu2 Cu 0.35167(2) 0.67874(2) 0.70768(2) 0.02643(9) Uani 1 1 d . . . . .
Cl1 Cl 0.63314(4) 0.37458(3) 0.99070(2) 0.02417(13) Uani 1 1 d . . . . .
Cl2 Cl 1.00722(5) 0.01148(3) 0.59229(3) 0.02754(14) Uani 1 1 d . . . . .
Cl4 Cl 0.12021(5) 0.87346(4) 0.50877(3) 0.03172(16) Uani 1 1 d . . . . .
Cl3 Cl 0.50520(5) 0.50848(3) 0.91105(3) 0.03215(16) Uani 1 1 d . . . . .
N3 N 0.78191(13) 0.23520(10) 0.70383(8) 0.0155(4) Uani 1 1 d . . . . .
N39 N 0.72791(13) 0.29656(10) 0.76858(8) 0.0154(4) Uani 1 1 d . . . . .
N009 N 0.21895(14) 0.80125(10) 0.73471(8) 0.0170(4) Uani 1 1 d . . . . .
N00A N 0.27392(14) 0.73996(10) 0.80195(8) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.77391(16) 0.23381(12) 0.75821(9) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.70481(16) 0.31575(12) 0.82274(9) 0.0159(5) Uani 1 1 d . . . . .
C36 C 0.83460(16) 0.18116(12) 0.67499(9) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.59815(16) 0.31734(12) 0.89676(10) 0.0181(5) Uani 1 1 d . . . . .
H6 H 0.540689 0.307218 0.912646 0.022 Uiso 1 1 calc R U . . .
O5 O 1.27040(19) 0.44563(13) 0.95680(13) 0.0582(7) Uani 1 1 d . . . . .
C41 C 0.79530(17) 0.11882(12) 0.66680(9) 0.0179(5) Uani 1 1 d . . . . .
C111 C 0.19375(17) 0.82127(12) 0.68006(9) 0.0174(5) Uani 1 1 d . . . . .
C37 C 0.92470(17) 0.19286(12) 0.65700(9) 0.0168(5) Uani 1 1 d . . . . .
C55 C 0.96529(17) 0.26166(12) 0.66517(10) 0.0177(5) Uani 1 1 d . . . . .
H55 H 0.924846 0.286466 0.692388 0.021 Uiso 1 1 calc R U . . .
C39 C 0.93962(18) 0.07815(13) 0.62371(10) 0.0203(5) Uani 1 1 d . . . . .
C77 C 0.22444(17) 0.79820(12) 0.82249(10) 0.0185(5) Uani 1 1 d . . . . .
H77 H 0.216445 0.808691 0.859031 0.022 Uiso 1 1 calc R U . . .
C24 C 0.48422(17) 0.22339(13) 0.84195(10) 0.0208(5) Uani 1 1 d . . . . .
C9 C 0.77042(16) 0.34711(12) 0.85203(9) 0.0163(5) Uani 1 1 d . . . . .
C38 C 0.97790(17) 0.13981(13) 0.63113(10) 0.0191(5) Uani 1 1 d . . . . .
H38 H 1.039267 0.145898 0.618828 0.023 Uiso 1 1 calc R U . . .
C40 C 0.85009(18) 0.06727(13) 0.64079(10) 0.0203(5) Uani 1 1 d . . . . .
H40 H 0.826113 0.024529 0.634708 0.024 Uiso 1 1 calc R U . . .
O3 O 1.1300(2) 0.09700(13) 0.90011(11) 0.0580(7) Uani 1 1 d . . . . .
C30 C 0.50090(17) 0.31998(14) 0.77111(10) 0.0222(5) Uani 1 1 d . . . . .
C62 C 1.06403(17) 0.25125(12) 0.68848(10) 0.0199(5) Uani 1 1 d . . . . .
C17 C 0.85727(17) 0.43524(13) 0.80019(10) 0.0191(5) Uani 1 1 d . . . . .
C56 C 0.96258(17) 0.30906(13) 0.61507(10) 0.0211(5) Uani 1 1 d . . . . .
C78 C 0.18990(17) 0.83697(12) 0.77991(10) 0.0182(5) Uani 1 1 d . . . . .
H78 H 0.153072 0.880105 0.780786 0.022 Uiso 1 1 calc R U . . .
C83 C 0.47099(17) 0.64000(13) 0.87313(10) 0.0208(5) Uani 1 1 d . . . . .
H83 H 0.532211 0.645750 0.884947 0.025 Uiso 1 1 calc R U . . .
C84 C 0.41653(17) 0.69516(12) 0.84872(10) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.66206(17) 0.35007(13) 0.92563(9) 0.0185(5) Uani 1 1 d . . . . .
C76 C 0.27242(16) 0.74146(12) 0.74752(10) 0.0176(5) Uani 1 1 d . . . . .
C11 C 0.94439(16) 0.34932(13) 0.86612(9) 0.0187(5) Uani 1 1 d . . . . .
C8 C 0.74753(17) 0.36477(12) 0.90431(10) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.790104 0.386672 0.925132 0.022 Uiso 1 1 calc R U . . .
C5 C 0.61887(16) 0.29950(12) 0.84448(10) 0.0174(5) Uani 1 1 d . . . . .
C23 C 0.54998(17) 0.26639(13) 0.80958(10) 0.0194(5) Uani 1 1 d . . . . .
H23 H 0.588666 0.233187 0.786984 0.023 Uiso 1 1 calc R U . . .
C2 C 0.70841(16) 0.33627(12) 0.72217(10) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.677508 0.381589 0.719661 0.021 Uiso 1 1 calc R U . . .
C85 C 0.45573(17) 0.76513(12) 0.84051(10) 0.0210(5) Uani 1 1 d . . . . .
H85 H 0.421171 0.789342 0.809797 0.025 Uiso 1 1 calc R U . . .
C3 C 0.74218(17) 0.29753(12) 0.68130(10) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.739381 0.310293 0.644437 0.022 Uiso 1 1 calc R U . . .
C10 C 0.86313(16) 0.36333(12) 0.82686(9) 0.0174(5) Uani 1 1 d . . . . .
H10 H 0.876094 0.330043 0.797651 0.021 Uiso 1 1 calc R U . . .
C80 C 0.28999(17) 0.62001(13) 0.83810(10) 0.0196(5) Uani 1 1 d . . . . .
C42 C 0.69584(17) 0.10822(12) 0.68596(10) 0.0198(5) Uani 1 1 d . . . . .
H42 H 0.685039 0.135873 0.718660 0.024 Uiso 1 1 calc R U . . .
C81 C 0.34650(18) 0.56596(13) 0.86297(11) 0.0232(5) Uani 1 1 d . . . . .
H81 H 0.324097 0.521963 0.868131 0.028 Uiso 1 1 calc R U . . .
C116 C 0.10809(17) 0.80351(12) 0.66047(10) 0.0189(5) Uani 1 1 d . . . . .
C86 C 0.55888(18) 0.75518(13) 0.82392(11) 0.0223(5) Uani 1 1 d . . . . .
C79 C 0.32683(17) 0.68437(12) 0.83146(9) 0.0180(5) Uani 1 1 d . . . . .
C98 C 0.19237(17) 0.60871(13) 0.81870(10) 0.0212(5) Uani 1 1 d . . . . .
H98 H 0.172333 0.648615 0.793962 0.025 Uiso 1 1 calc R U . . .
C118 C -0.00864(17) 0.82173(14) 0.73479(10) 0.0219(5) Uani 1 1 d . . . . .
C18 C 0.92919(17) 0.45037(14) 0.76477(10) 0.0219(5) Uani 1 1 d . . . . .
H18 H 0.978622 0.415899 0.757611 0.026 Uiso 1 1 calc R U . . .
C117 C 0.03937(17) 0.76910(13) 0.69748(10) 0.0207(5) Uani 1 1 d . . . . .
H117 H 0.077232 0.733927 0.720283 0.025 Uiso 1 1 calc R U . . .
C113 C 0.23226(19) 0.87168(13) 0.59526(10) 0.0225(5) Uani 1 1 d . . . . .
H113 H 0.273133 0.894891 0.572616 0.027 Uiso 1 1 calc R U . . .
C123 C -0.02387(18) 0.80293(15) 0.78821(11) 0.0249(6) Uani 1 1 d . . . . .
H123 H -0.005059 0.757206 0.800763 0.030 Uiso 1 1 calc R U . . .
C43 C 0.68415(17) 0.03344(13) 0.70327(11) 0.0225(5) Uani 1 1 d . . . . .
C99 C 0.11876(18) 0.60878(13) 0.86336(11) 0.0239(5) Uani 1 1 d . . . . .
C105 C 0.19129(17) 0.54363(13) 0.78629(11) 0.0217(5) Uani 1 1 d . . . . .
C115 C 0.08612(18) 0.82036(13) 0.60731(10) 0.0211(5) Uani 1 1 d . . . . .
H115 H 0.029052 0.808966 0.592799 0.025 Uiso 1 1 calc R U . . .
C114 C 0.14850(19) 0.85397(13) 0.57581(10) 0.0220(5) Uani 1 1 d . . . . .
C112 C 0.25663(17) 0.85538(13) 0.64824(10) 0.0197(5) Uani 1 1 d . . . . .
C137 C 0.3340(2) 0.94075(14) 0.70376(10) 0.0249(6) Uani 1 1 d . . . . .
C63 C 1.14362(18) 0.24809(13) 0.65598(11) 0.0250(6) Uani 1 1 d . . . . .
H63 H 1.137413 0.250305 0.618288 0.030 Uiso 1 1 calc R U . . .
C19 C 0.92864(19) 0.51534(15) 0.74012(11) 0.0275(6) Uani 1 1 d . . . . .
H19 H 0.977716 0.525037 0.716319 0.033 Uiso 1 1 calc R U . . .
C82 C 0.43534(18) 0.57658(13) 0.88011(10) 0.0220(5) Uani 1 1 d . . . . .
C49 C 0.61938(18) 0.13609(13) 0.64644(11) 0.0245(6) Uani 1 1 d . . . . .
C22 C 0.78556(19) 0.48651(14) 0.80994(11) 0.0252(6) Uani 1 1 d . . . . .
H22 H 0.736306 0.477054 0.833683 0.030 Uiso 1 1 calc R U . . .
O6 O 1.1645(2) 0.15181(15) 0.54557(11) 0.0678(8) Uani 1 1 d . . . . .
C87 C 0.63060(19) 0.77416(15) 0.85568(12) 0.0282(6) Uani 1 1 d . . . . .
H87 H 0.616386 0.794243 0.889103 0.034 Uiso 1 1 calc R U . . .
C92 C 0.43616(18) 0.81055(13) 0.88887(11) 0.0237(5) Uani 1 1 d . . . . .
C67 C 1.0750(2) 0.24661(14) 0.74364(11) 0.0261(6) Uani 1 1 d . . . . .
H67 H 1.021443 0.248006 0.766105 0.031 Uiso 1 1 calc R U . . .
C29 C 0.39136(18) 0.24671(14) 0.85200(11) 0.0252(6) Uani 1 1 d . . . . .
H29 H 0.367160 0.291394 0.839503 0.030 Uiso 1 1 calc R U . . .
C124 C -0.0298(2) 0.73046(14) 0.66655(10) 0.0267(6) Uani 1 1 d . . . . .
C44 C 0.66945(18) -0.01598(14) 0.66625(12) 0.0262(6) Uani 1 1 d . . . . .
H44 H 0.667908 -0.003731 0.629278 0.031 Uiso 1 1 calc R U . . .
C16 C 0.99125(18) 0.40161(14) 0.88722(10) 0.0232(5) Uani 1 1 d . . . . .
H16 H 0.972048 0.448519 0.878132 0.028 Uiso 1 1 calc R U . . .
C119 C -0.0374(2) 0.88908(15) 0.71711(11) 0.0292(6) Uani 1 1 d . . . . .
H119 H -0.027347 0.902882 0.681016 0.035 Uiso 1 1 calc R U . . .
C12 C 0.97407(19) 0.28063(14) 0.88035(10) 0.0247(5) Uani 1 1 d . . . . .
H12 H 0.942624 0.244706 0.866229 0.030 Uiso 1 1 calc R U . . .
C142 C 0.4055(2) 0.95360(16) 0.73864(11) 0.0310(6) Uani 1 1 d . . . . .
H142 H 0.458499 0.920801 0.742918 0.037 Uiso 1 1 calc R U . . .
C130 C 0.34823(18) 0.87526(14) 0.67139(10) 0.0230(5) Uani 1 1 d . . . . .
H130 H 0.371983 0.836852 0.696628 0.028 Uiso 1 1 calc R U . . .
C106 C 0.19473(19) 0.54840(16) 0.73079(11) 0.0300(6) Uani 1 1 d . . . . .
H106 H 0.200860 0.591735 0.713334 0.036 Uiso 1 1 calc R U . . .
C91 C 0.58166(19) 0.72532(13) 0.77504(12) 0.0272(6) Uani 1 1 d . . . . .
H91 H 0.533565 0.711719 0.753180 0.033 Uiso 1 1 calc R U . . .
C110 C 0.18289(18) 0.47909(14) 0.81122(12) 0.0259(6) Uani 1 1 d . . . . .
H110 H 0.179899 0.475046 0.849009 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6840(2) 0.01524(16) 0.75736(12) 0.0315(6) Uani 1 1 d . . . . .
H48 H 0.692874 0.048863 0.782876 0.038 Uiso 1 1 calc R U . . .
C35 C 0.47721(19) 0.38837(15) 0.78485(12) 0.0292(6) Uani 1 1 d . . . . .
H35 H 0.489920 0.402167 0.819781 0.035 Uiso 1 1 calc R U . . .
C100 C 0.02473(18) 0.61736(14) 0.84783(12) 0.0266(6) Uani 1 1 d . . . . .
H100 H 0.009580 0.625352 0.811228 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8569(2) 0.56598(15) 0.75009(11) 0.0304(6) Uani 1 1 d . . . . .
H20 H 0.856575 0.610269 0.733051 0.037 Uiso 1 1 calc R U . . .
C15 C 1.06646(19) 0.38481(16) 0.92175(11) 0.0297(6) Uani 1 1 d . . . . .
H15 H 1.098244 0.420482 0.935984 0.036 Uiso 1 1 calc R U . . .
C122 C -0.06622(19) 0.85042(16) 0.82312(11) 0.0304(6) Uani 1 1 d . . . . .
H122 H -0.074909 0.837357 0.859503 0.036 Uiso 1 1 calc R U . . .
C138 C 0.2572(2) 0.98952(14) 0.69803(12) 0.0320(6) Uani 1 1 d . . . . .
H138 H 0.208137 0.981617 0.674565 0.038 Uiso 1 1 calc R U . . .
C68 C 0.8001(2) 0.09183(14) 0.86285(11) 0.0299(6) Uani 1 1 d . . . . .
C13 C 1.0488(2) 0.26408(16) 0.91478(11) 0.0299(6) Uani 1 1 d . . . . .
H13 H 1.068027 0.217263 0.924149 0.036 Uiso 1 1 calc R U . . .
C14 C 1.09501(19) 0.31655(16) 0.93537(11) 0.0307(6) Uani 1 1 d . . . . .
H14 H 1.146248 0.305631 0.958794 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6570(2) -0.08331(15) 0.68317(14) 0.0336(7) Uani 1 1 d . . . . .
H45 H 0.648236 -0.117072 0.657754 0.040 Uiso 1 1 calc R U . . .
C28 C 0.33321(19) 0.20442(16) 0.88059(11) 0.0297(6) Uani 1 1 d . . . . .
H28 H 0.270012 0.220711 0.887473 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3678(2) 0.13927(15) 0.89867(11) 0.0310(6) Uani 1 1 d . . . . .
H27 H 0.328037 0.110469 0.917369 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5185(2) 0.15783(14) 0.86133(11) 0.0282(6) Uani 1 1 d . . . . .
H25 H 0.582022 0.141618 0.855268 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7853(2) 0.55185(15) 0.78511(12) 0.0307(6) Uani 1 1 d . . . . .
H21 H 0.736174 0.586598 0.792170 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4809(2) 0.30096(17) 0.71944(11) 0.0316(6) Uani 1 1 d . . . . .
H31 H 0.495871 0.254627 0.709417 0.038 Uiso 1 1 calc R U . . .
C69 C 0.7889(2) 0.04194(14) 0.89235(11) 0.0291(6) Uani 1 1 d . . . . .
C97 C 0.4453(2) 0.78459(14) 0.94106(12) 0.0293(6) Uani 1 1 d . . . . .
H97 H 0.462850 0.736798 0.947502 0.035 Uiso 1 1 calc R U . . .
C70 C 0.7760(2) -0.02069(14) 0.92298(11) 0.0281(6) Uani 1 1 d . . . . .
C89 C 0.7454(2) 0.73498(15) 0.79009(13) 0.0339(7) Uani 1 1 d . . . . .
H89 H 0.808543 0.728519 0.778448 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4605(2) 0.11590(15) 0.88950(12) 0.0331(6) Uani 1 1 d . . . . .
H26 H 0.484588 0.071366 0.902398 0.040 Uiso 1 1 calc R U . . .
C57 C 0.9490(2) 0.28747(15) 0.56391(11) 0.0311(6) Uani 1 1 d . . . . .
H57 H 0.936542 0.241201 0.558734 0.037 Uiso 1 1 calc R U . . .
C88 C 0.7238(2) 0.76362(16) 0.83834(13) 0.0343(7) Uani 1 1 d . . . . .
H88 H 0.772290 0.776457 0.860243 0.041 Uiso 1 1 calc R U . . .
C108 C 0.1815(2) 0.42656(17) 0.72574(14) 0.0383(7) Uani 1 1 d . . . . .
H108 H 0.178081 0.386890 0.705165 0.046 Uiso 1 1 calc R U . . .
C93 C 0.4093(2) 0.88097(14) 0.88069(13) 0.0338(7) Uani 1 1 d . . . . .
H93 H 0.402428 0.899878 0.845388 0.041 Uiso 1 1 calc R U . . .
C66 C 1.1640(2) 0.23993(15) 0.76626(12) 0.0336(7) Uani 1 1 d . . . . .
H66 H 1.170711 0.236725 0.803917 0.040 Uiso 1 1 calc R U . . .
C65 C 1.2425(2) 0.23798(15) 0.73367(14) 0.0353(7) Uani 1 1 d . . . . .
H65 H 1.303003 0.234123 0.748945 0.042 Uiso 1 1 calc R U . . .
C64 C 1.23231(19) 0.24166(14) 0.67897(14) 0.0331(7) Uani 1 1 d . . . . .
H64 H 1.286173 0.239799 0.656715 0.040 Uiso 1 1 calc R U . . .
C90 C 0.6742(2) 0.71537(14) 0.75819(13) 0.0316(6) Uani 1 1 d . . . . .
H90 H 0.688978 0.695178 0.724870 0.038 Uiso 1 1 calc R U . . .
C125 C 0.0010(3) 0.66676(16) 0.64631(12) 0.0379(7) Uani 1 1 d . . . . .
H125 H 0.063241 0.647284 0.652585 0.045 Uiso 1 1 calc R U . . .
C121 C -0.0957(2) 0.91664(18) 0.80493(13) 0.0382(7) Uani 1 1 d . . . . .
H121 H -0.126156 0.948782 0.828525 0.046 Uiso 1 1 calc R U . . .
C71 C 0.6864(2) -0.04158(15) 0.93189(12) 0.0336(7) Uani 1 1 d . . . . .
H71 H 0.633303 -0.013097 0.919179 0.040 Uiso 1 1 calc R U . . .
C101 C -0.0465(2) 0.61432(17) 0.88535(13) 0.0359(7) Uani 1 1 d . . . . .
H101 H -0.109892 0.621131 0.874413 0.043 Uiso 1 1 calc R U . . .
C107 C 0.1892(2) 0.49012(18) 0.70060(12) 0.0373(7) Uani 1 1 d . . . . .
H107 H 0.190797 0.494060 0.662770 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5269(2) 0.12474(15) 0.65922(14) 0.0346(7) Uani 1 1 d . . . . .
H54 H 0.514465 0.099639 0.691169 0.042 Uiso 1 1 calc R U . . .
C109 C 0.17887(19) 0.42084(15) 0.78103(13) 0.0333(7) Uani 1 1 d . . . . .
H109 H 0.174311 0.377157 0.798279 0.040 Uiso 1 1 calc R U . . .
C145 C 0.5855(2) 0.53377(15) 0.64094(13) 0.0354(7) Uani 1 1 d . . . . .
C61 C 0.9829(2) 0.37722(15) 0.62110(12) 0.0356(7) Uani 1 1 d . . . . .
H61 H 0.993316 0.393084 0.655719 0.043 Uiso 1 1 calc R U . . .
C144 C 0.5109(2) 0.58074(16) 0.66153(13) 0.0377(7) Uani 1 1 d . . . . .
C104 C 0.1392(2) 0.59558(17) 0.91699(12) 0.0360(7) Uani 1 1 d . . . . .
H104 H 0.202433 0.589205 0.928211 0.043 Uiso 1 1 calc R U . . .
C129 C -0.1218(2) 0.75754(18) 0.65768(12) 0.0360(7) Uani 1 1 d . . . . .
H129 H -0.144081 0.800532 0.672110 0.043 Uiso 1 1 calc R U . . .
C120 C -0.0807(2) 0.93595(17) 0.75207(13) 0.0394(7) Uani 1 1 d . . . . .
H120 H -0.100111 0.981647 0.739700 0.047 Uiso 1 1 calc R U . . .
C131 C 0.4230(2) 0.88100(18) 0.62812(11) 0.0354(7) Uani 1 1 d . . . . .
C141 C 0.3996(2) 1.01406(17) 0.76706(12) 0.0388(7) Uani 1 1 d . . . . .
H141 H 0.448211 1.022146 0.790729 0.047 Uiso 1 1 calc R U . . .
C143 C 0.4467(2) 0.61991(16) 0.67825(13) 0.0364(7) Uani 1 1 d . . . . .
C32 C 0.4392(2) 0.3492(2) 0.68258(13) 0.0422(8) Uani 1 1 d . . . . .
H32 H 0.425982 0.335750 0.647638 0.051 Uiso 1 1 calc R U . . .
C46 C 0.6574(2) -0.10097(16) 0.73731(14) 0.0393(8) Uani 1 1 d . . . . .
H46 H 0.648469 -0.146779 0.748848 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4168(2) 0.41722(19) 0.69691(13) 0.0422(8) Uani 1 1 d . . . . .
H33 H 0.389061 0.450250 0.671646 0.051 Uiso 1 1 calc R U . . .
C75 C 0.8527(2) -0.06356(16) 0.94262(12) 0.0352(7) Uani 1 1 d . . . . .
H75 H 0.914046 -0.050316 0.937621 0.042 Uiso 1 1 calc R U . . .
C96 C 0.4292(2) 0.82763(17) 0.98405(13) 0.0387(7) Uani 1 1 d . . . . .
H96 H 0.437014 0.809183 1.019434 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4351(2) 0.43665(17) 0.74800(13) 0.0390(7) Uani 1 1 d . . . . .
H34 H 0.419060 0.482881 0.757977 0.047 Uiso 1 1 calc R U . . .
C94 C 0.3925(2) 0.92353(16) 0.92368(15) 0.0434(8) Uani 1 1 d . . . . .
H94 H 0.374285 0.971265 0.917423 0.052 Uiso 1 1 calc R U . . .
C50 C 0.6349(2) 0.17347(18) 0.59996(14) 0.0430(8) Uani 1 1 d . . . . .
H50 H 0.696883 0.181324 0.589907 0.052 Uiso 1 1 calc R U . . .
C58 C 0.9533(3) 0.33266(17) 0.52003(12) 0.0406(8) Uani 1 1 d . . . . .
H58 H 0.943079 0.317044 0.485306 0.049 Uiso 1 1 calc R U . . .
C47 C 0.6709(2) -0.05212(17) 0.77445(13) 0.0400(8) Uani 1 1 d . . . . .
H47 H 0.671149 -0.064298 0.811432 0.048 Uiso 1 1 calc R U . . .
C148 C 0.7296(2) 0.44336(17) 0.59915(14) 0.0415(8) Uani 1 1 d . . . . .
H148 H 0.778634 0.413783 0.584141 0.050 Uiso 1 1 calc R U . . .
C150 C 0.6780(2) 0.53790(17) 0.65450(14) 0.0407(7) Uani 1 1 d . . . . .
H150 H 0.692721 0.571671 0.678645 0.049 Uiso 1 1 calc R U . . .
C139 C 0.2517(3) 1.05017(16) 0.72663(14) 0.0435(8) Uani 1 1 d . . . . .
H139 H 0.198934 1.083208 0.722602 0.052 Uiso 1 1 calc R U . . .
C95 C 0.4018(2) 0.89743(17) 0.97537(14) 0.0427(8) Uani 1 1 d . . . . .
H95 H 0.389618 0.926742 1.004609 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4537(2) 0.14912(17) 0.62653(17) 0.0457(9) Uani 1 1 d . . . . .
H53 H 0.391865 0.139825 0.635777 0.055 Uiso 1 1 calc R U . . .
C74 C 0.8393(3) -0.12585(17) 0.96959(13) 0.0446(8) Uani 1 1 d . . . . .
H74 H 0.891752 -0.154873 0.982418 0.054 Uiso 1 1 calc R U . . .
C102 C -0.0250(2) 0.60131(19) 0.93887(13) 0.0413(8) Uani 1 1 d . . . . .
H102 H -0.073583 0.599076 0.964579 0.050 Uiso 1 1 calc R U . . .
C72 C 0.6744(3) -0.10332(17) 0.95903(13) 0.0438(8) Uani 1 1 d . . . . .
H72 H 0.613282 -0.116719 0.964820 0.053 Uiso 1 1 calc R U . . .
C149 C 0.7495(2) 0.49359(17) 0.63347(15) 0.0435(8) Uani 1 1 d . . . . .
H149 H 0.812449 0.497973 0.642801 0.052 Uiso 1 1 calc R U . . .
C103 C 0.0675(2) 0.5916(2) 0.95452(13) 0.0452(8) Uani 1 1 d . . . . .
H103 H 0.082334 0.582214 0.991026 0.054 Uiso 1 1 calc R U . . .
O4 O 1.0806(3) -0.15459(18) 0.94753(19) 0.1188(18) Uani 1 1 d . . . . .
C136 C 0.4401(3) 0.9453(2) 0.60529(12) 0.0506(10) Uani 1 1 d . . . . .
H136 H 0.406451 0.986247 0.617449 0.061 Uiso 1 1 calc R U . . .
C59 C 0.9721(3) 0.39978(17) 0.52641(13) 0.0464(9) Uani 1 1 d . . . . .
H59 H 0.974164 0.430614 0.496385 0.056 Uiso 1 1 calc R U . . .
C128 C -0.1819(3) 0.7217(2) 0.62761(14) 0.0510(10) Uani 1 1 d . . . . .
H128 H -0.244252 0.740849 0.621247 0.061 Uiso 1 1 calc R U . . .
C172 C 1.1786(3) 0.11015(19) 0.45910(15) 0.0513(9) Uani 1 1 d . . . . .
H17C H 1.228596 0.119428 0.433277 0.062 Uiso 1 1 calc R U . . .
H17D H 1.123480 0.098344 0.439246 0.062 Uiso 1 1 calc R U . . .
C146 C 0.5667(2) 0.48158(18) 0.60746(15) 0.0452(8) Uani 1 1 d . . . . .
H146 H 0.503769 0.476506 0.598418 0.054 Uiso 1 1 calc R U . . .
C140 C 0.3233(3) 1.06217(16) 0.76094(13) 0.0446(8) Uani 1 1 d . . . . .
H140 H 0.319624 1.103501 0.780157 0.054 Uiso 1 1 calc R U . . .
C165 C 1.1788(3) -0.1943(2) 1.01997(16) 0.0521(9) Uani 1 1 d . . . . .
H16M H 1.155498 -0.207887 1.055630 0.062 Uiso 1 1 calc R U . . .
H16N H 1.244787 -0.184558 1.023008 0.062 Uiso 1 1 calc R U . . .
C173 C 1.2119(3) 0.05242(18) 0.49814(16) 0.0508(9) Uani 1 1 d . . . . .
H17E H 1.270738 0.027276 0.485642 0.061 Uiso 1 1 calc R U . . .
H17F H 1.164244 0.019435 0.503305 0.061 Uiso 1 1 calc R U . . .
C60 C 0.9880(3) 0.42177(16) 0.57710(14) 0.0474(9) Uani 1 1 d . . . . .
H60 H 1.002474 0.467675 0.581801 0.057 Uiso 1 1 calc R U . . .
C167 C 1.3263(3) 0.38453(19) 0.94312(18) 0.0549(10) Uani 1 1 d . . . . .
H16A H 1.379420 0.395807 0.920168 0.066 Uiso 1 1 calc R U . . .
H16B H 1.288892 0.353497 0.923787 0.066 Uiso 1 1 calc R U . . .
C147 C 0.6382(3) 0.43652(18) 0.58688(15) 0.0471(8) Uani 1 1 d . . . . .
H147 H 0.623618 0.400966 0.564297 0.056 Uiso 1 1 calc R U . . .
C127 C -0.1506(3) 0.6591(2) 0.60735(14) 0.0566(11) Uani 1 1 d . . . . .
H127 H -0.191286 0.634885 0.586990 0.068 Uiso 1 1 calc R U . . .
C126 C -0.0600(3) 0.63112(19) 0.61652(13) 0.0534(11) Uani 1 1 d . . . . .
H126 H -0.038772 0.587602 0.602634 0.064 Uiso 1 1 calc R U . . .
C174 C 1.2272(3) 0.0889(2) 0.54912(15) 0.0544(10) Uani 1 1 d . . . . .
H17G H 1.211955 0.060144 0.580648 0.065 Uiso 1 1 calc R U . . .
H17H H 1.292865 0.099530 0.551769 0.065 Uiso 1 1 calc R U . . .
C73 C 0.7510(3) -0.14547(16) 0.97770(13) 0.0469(9) Uani 1 1 d . . . . .
H73 H 0.742523 -0.187843 0.996072 0.056 Uiso 1 1 calc R U . . .
C169 C 1.2915(2) 0.3775(2) 1.03715(18) 0.0571(10) Uani 1 1 d . . . . .
H16C H 1.319712 0.378141 1.072953 0.069 Uiso 1 1 calc R U . . .
H16D H 1.236394 0.350802 1.039053 0.069 Uiso 1 1 calc R U . . .
C168 C 1.3617(3) 0.3503(2) 0.99590(19) 0.0613(11) Uani 1 1 d . . . . .
H16E H 1.364033 0.299465 0.994527 0.074 Uiso 1 1 calc R U . . .
H16F H 1.424793 0.363039 1.004084 0.074 Uiso 1 1 calc R U . . .
O2 O 0.6281(3) 0.3300(2) 0.48971(17) 0.1053(13) Uani 1 1 d . . . . .
C52 C 0.4694(3) 0.1867(2) 0.58078(18) 0.0566(11) Uani 1 1 d . . . . .
H52 H 0.418838 0.203501 0.558334 0.068 Uiso 1 1 calc R U . . .
C132 C 0.4728(2) 0.8214(2) 0.61080(15) 0.0556(11) Uani 1 1 d . . . . .
H132 H 0.462046 0.777852 0.626527 0.067 Uiso 1 1 calc R U . . .
C51 C 0.5600(3) 0.1999(2) 0.56747(17) 0.0608(11) Uani 1 1 d . . . . .
H51 H 0.571208 0.227001 0.536307 0.073 Uiso 1 1 calc R U . . .
C171 C 1.1539(3) 0.1708(2) 0.49235(15) 0.0605(11) Uani 1 1 d . . . . .
H17I H 1.194715 0.207407 0.482869 0.073 Uiso 1 1 calc R U . . .
H17J H 1.088376 0.189326 0.485504 0.073 Uiso 1 1 calc R U . . .
C164 C 1.0824(3) -0.2249(2) 0.94909(15) 0.0530(9) Uani 1 1 d . . . . .
H16O H 1.086041 -0.242893 0.912635 0.064 Uiso 1 1 calc R U . . .
H16P H 1.025890 -0.239768 0.967061 0.064 Uiso 1 1 calc R U . . .
C161 C 1.1372(3) -0.0159(2) 0.87054(18) 0.0634(11) Uani 1 1 d . . . . .
H16G H 1.200642 -0.023391 0.854888 0.076 Uiso 1 1 calc R U . . .
H16H H 1.113515 -0.061136 0.878668 0.076 Uiso 1 1 calc R U . . .
C170 C 1.2669(3) 0.4510(2) 1.0132(2) 0.0641(12) Uani 1 1 d . . . . .
H17A H 1.203677 0.469371 1.024793 0.077 Uiso 1 1 calc R U . . .
H17B H 1.312368 0.482212 1.025000 0.077 Uiso 1 1 calc R U . . .
C162 C 1.1366(3) 0.02706(19) 0.91954(17) 0.0581(10) Uani 1 1 d . . . . .
H16I H 1.082494 0.018860 0.942731 0.070 Uiso 1 1 calc R U . . .
H16J H 1.194636 0.015670 0.940235 0.070 Uiso 1 1 calc R U . . .
C160 C 1.0719(3) 0.0287(2) 0.83412(19) 0.0675(12) Uani 1 1 d . . . . .
H16K H 1.086680 0.020319 0.796161 0.081 Uiso 1 1 calc R U . . .
H16L H 1.005931 0.020727 0.841223 0.081 Uiso 1 1 calc R U . . .
C135 C 0.5065(3) 0.9491(4) 0.56472(15) 0.0829(19) Uani 1 1 d . . . . .
H135 H 0.518276 0.992607 0.549278 0.100 Uiso 1 1 calc R U . . .
C159 C 1.0908(4) 0.0990(2) 0.84854(19) 0.0798(15) Uani 1 1 d . . . . .
H15A H 1.134597 0.117464 0.822334 0.096 Uiso 1 1 calc R U . . .
H15B H 1.031960 0.129921 0.847773 0.096 Uiso 1 1 calc R U . . .
C133 C 0.5395(3) 0.8258(4) 0.5697(2) 0.090(2) Uani 1 1 d . . . . .
H133 H 0.573868 0.785250 0.557353 0.108 Uiso 1 1 calc R U . . .
C134 C 0.5546(4) 0.8901(4) 0.54725(19) 0.105(3) Uani 1 1 d . . . . .
H134 H 0.599157 0.893003 0.519309 0.126 Uiso 1 1 calc R U . . .
C163 C 1.1688(4) -0.2498(3) 0.9803(2) 0.097(2) Uani 1 1 d . . . . .
H16Q H 1.224106 -0.255324 0.956526 0.116 Uiso 1 1 calc R U . . .
H16R H 1.161399 -0.294587 0.998891 0.116 Uiso 1 1 calc R U . . .
C157 C 0.7473(4) 0.3244(3) 0.4237(2) 0.0948(19) Uani 1 1 d . . . . .
H15C H 0.816408 0.318176 0.423374 0.114 Uiso 1 1 calc R U . . .
H15D H 0.723710 0.305892 0.390735 0.114 Uiso 1 1 calc R U . . .
C158 C 0.7078(4) 0.2894(3) 0.4735(3) 0.107(2) Uani 1 1 d . . . . .
H15E H 0.691757 0.242736 0.465203 0.129 Uiso 1 1 calc R U . . .
H15F H 0.754720 0.284956 0.502347 0.129 Uiso 1 1 calc R U . . .
C156 C 0.7119(5) 0.3988(3) 0.4293(2) 0.1021(19) Uani 1 1 d . . . . .
H15G H 0.705788 0.423759 0.394266 0.123 Uiso 1 1 calc R U . . .
H15H H 0.752204 0.422778 0.452818 0.123 Uiso 1 1 calc R U . . .
C166 C 1.1213(5) -0.1344(3) 0.9974(3) 0.128(3) Uani 1 1 d . . . . .
H16S H 1.160065 -0.095814 0.990259 0.154 Uiso 1 1 calc R U . . .
H16T H 1.071118 -0.119052 1.022759 0.154 Uiso 1 1 calc R U . . .
C155 C 0.6156(5) 0.3899(4) 0.4551(2) 0.108(2) Uani 1 1 d . . . . .
H15I H 0.593754 0.430903 0.475646 0.129 Uiso 1 1 calc R U . . .
H15J H 0.568895 0.383767 0.427400 0.129 Uiso 1 1 calc R U . . .
C153 C 0.3645(6) 0.4067(5) 0.5249(4) 0.169(4) Uani 1 1 d D U . A 2
H15K H 0.374983 0.452895 0.509879 0.203 Uiso 1 1 calc R U . A 2
H15L H 0.406646 0.395510 0.555631 0.203 Uiso 1 1 calc R U . A 2
C152 C 0.2652(7) 0.4037(5) 0.5410(5) 0.197(5) Uani 1 1 d D U . A 2
H15M H 0.254799 0.416385 0.578579 0.236 Uiso 1 1 calc R U . A 2
H15N H 0.222843 0.434535 0.517820 0.236 Uiso 1 1 calc R U . A 2
C151 C 0.2516(4) 0.3305(3) 0.5336(2) 0.0975(18) Uani 1 1 d D U . A 2
H15O H 0.263574 0.303710 0.567466 0.117 Uiso 1 1 calc R U . A 2
H15P H 0.186491 0.326233 0.522682 0.117 Uiso 1 1 calc R U . A 2
O1 O 0.3150(2) 0.30452(19) 0.49331(17) 0.0887(11) Uani 1 1 d D U . A 2
C154 C 0.3790(5) 0.3549(4) 0.4849(3) 0.128(3) Uani 1 1 d D U . A 2
H15Q H 0.369780 0.376914 0.448931 0.154 Uiso 1 1 calc R U . A 2
H15R H 0.443815 0.332685 0.487008 0.154 Uiso 1 1 calc R U . 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
Cu1 C1 1.898(2) . ?
Cu1 C68 1.863(3) . ?
Cu2 C76 1.894(2) . ?
Cu2 C143 1.861(3) . ?
Cl1 C7 1.753(3) . ?
Cl2 C39 1.752(3) . ?
Cl4 C114 1.755(3) . ?
Cl3 C82 1.749(3) . ?
N3 C1 1.368(3) . ?
N3 C36 1.448(3) . ?
N3 C3 1.395(3) . ?
N39 C1 1.365(3) . ?
N39 C4 1.449(3) . ?
N39 C2 1.392(3) . ?
N009 C111 1.452(3) . ?
N009 C78 1.391(3) . ?
N009 C76 1.363(3) . ?
N00A C77 1.392(3) . ?
N00A C76 1.366(3) . ?
N00A C79 1.448(3) . ?
C4 C9 1.400(3) . ?
C4 C5 1.407(3) . ?
C36 C41 1.412(3) . ?
C36 C37 1.406(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C6 C5 1.391(3) . ?
O5 C167 1.422(5) . ?
O5 C170 1.423(6) . ?
C41 C40 1.393(4) . ?
C41 C42 1.537(3) . ?
C111 C116 1.409(3) . ?
C111 C112 1.403(3) . ?
C37 C55 1.535(3) . ?
C37 C38 1.400(3) . ?
C55 H55 1.0000 . ?
C55 C62 1.533(3) . ?
C55 C56 1.533(3) . ?
C39 C38 1.389(4) . ?
C39 C40 1.388(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.357(4) . ?
C24 C23 1.534(3) . ?
C24 C29 1.393(4) . ?
C24 C25 1.397(4) . ?
C9 C8 1.396(3) . ?
C9 C10 1.527(3) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
O3 C162 1.427(5) . ?
O3 C159 1.414(5) . ?
C30 C23 1.523(4) . ?
C30 C35 1.398(4) . ?
C30 C31 1.401(4) . ?
C62 C63 1.398(4) . ?
C62 C67 1.393(4) . ?
C17 C10 1.528(3) . ?
C17 C18 1.405(4) . ?
C17 C22 1.391(4) . ?
C56 C57 1.386(4) . ?
C56 C61 1.402(4) . ?
C78 H78 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.394(4) . ?
C83 C82 1.389(4) . ?
C84 C85 1.533(3) . ?
C84 C79 1.402(3) . ?
C7 C8 1.389(3) . ?
C11 C10 1.533(3) . ?
C11 C16 1.397(4) . ?
C11 C12 1.401(4) . ?
C8 H8 0.9500 . ?
C5 C23 1.531(3) . ?
C23 H23 1.0000 . ?
C2 H2 0.9500 . ?
C2 C3 1.353(4) . ?
C85 H85 1.0000 . ?
C85 C86 1.534(4) . ?
C85 C92 1.535(4) . ?
C3 H3 0.9500 . ?
C10 H10 1.0000 . ?
C80 C81 1.399(4) . ?
C80 C79 1.413(3) . ?
C80 C98 1.529(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.532(3) . ?
C42 C49 1.534(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.389(4) . ?
C116 C117 1.537(3) . ?
C116 C115 1.394(4) . ?
C86 C87 1.395(4) . ?
C86 C91 1.398(4) . ?
C98 H98 1.0000 . ?
C98 C99 1.536(4) . ?
C98 C105 1.532(4) . ?
C118 C117 1.524(4) . ?
C118 C123 1.399(4) . ?
C118 C119 1.396(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C117 H117 1.0000 . ?
C117 C124 1.536(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.383(4) . ?
C113 C112 1.396(4) . ?
C123 H123 0.9500 . ?
C123 C122 1.390(4) . ?
C43 C44 1.393(4) . ?
C43 C48 1.391(4) . ?
C99 C100 1.404(4) . ?
C99 C104 1.390(4) . ?
C105 C106 1.393(4) . ?
C105 C110 1.401(4) . ?
C115 H115 0.9500 . ?
C115 C114 1.388(4) . ?
C112 C130 1.534(3) . ?
C137 C142 1.403(4) . ?
C137 C130 1.533(4) . ?
C137 C138 1.391(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.398(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C49 C54 1.403(4) . ?
C49 C50 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.399(4) . ?
O6 C174 1.450(5) . ?
O6 C171 1.380(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.404(4) . ?
C92 C97 1.390(4) . ?
C92 C93 1.398(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.397(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.407(4) . ?
C124 C125 1.389(4) . ?
C124 C129 1.394(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.399(4) . ?
C119 H119 0.9500 . ?
C119 C120 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C142 H142 0.9500 . ?
C142 C141 1.394(4) . ?
C130 H130 1.0000 . ?
C130 C131 1.531(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.396(4) . ?
C91 H91 0.9500 . ?
C91 C90 1.391(4) . ?
C110 H110 0.9500 . ?
C110 C109 1.393(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.398(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(4) . ?
C122 H122 0.9500 . ?
C122 C121 1.383(5) . ?
C138 H138 0.9500 . ?
C138 C139 1.400(4) . ?
C68 C69 1.225(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.390(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C21 H21 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.393(5) . ?
C69 C70 1.447(4) . ?
C97 H97 0.9500 . ?
C97 C96 1.393(4) . ?
C70 C71 1.404(4) . ?
C70 C75 1.399(4) . ?
C89 H89 0.9500 . ?
C89 C88 1.371(5) . ?
C89 C90 1.396(4) . ?
C26 H26 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.391(4) . ?
C88 H88 0.9500 . ?
C108 H108 0.9500 . ?
C108 C107 1.385(5) . ?
C108 C109 1.389(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.389(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.387(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.380(5) . ?
C64 H64 0.9500 . ?
C90 H90 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.406(5) . ?
C121 H121 0.9500 . ?
C121 C120 1.388(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.388(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.390(5) . ?
C107 H107 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.378(5) . ?
C109 H109 0.9500 . ?
C145 C144 1.445(4) . ?
C145 C150 1.387(5) . ?
C145 C146 1.390(5) . ?
C61 H61 0.9500 . ?
C61 C60 1.387(4) . ?
C144 C143 1.221(4) . ?
C104 H104 0.9500 . ?
C104 C103 1.397(4) . ?
C129 H129 0.9500 . ?
C129 C128 1.403(4) . ?
C120 H120 0.9500 . ?
C131 C136 1.404(5) . ?
C131 C132 1.385(5) . ?
C141 H141 0.9500 . ?
C141 C140 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.399(4) . ?
C96 H96 0.9500 . ?
C96 C95 1.390(5) . ?
C34 H34 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.380(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.404(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(5) . ?
C47 H47 0.9500 . ?
C148 H148 0.9500 . ?
C148 C149 1.378(5) . ?
C148 C147 1.375(5) . ?
C150 H150 0.9500 . ?
C150 C149 1.390(5) . ?
C139 H139 0.9500 . ?
C139 C140 1.390(5) . ?
C95 H95 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.370(6) . ?
C74 H74 0.9500 . ?
C74 C73 1.374(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(5) . ?
C149 H149 0.9500 . ?
C103 H103 0.9500 . ?
O4 C164 1.368(5) . ?
O4 C166 1.467(7) . ?
C136 H136 0.9500 . ?
C136 C135 1.396(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(5) . ?
C128 H128 0.9500 . ?
C128 C127 1.373(6) . ?
C172 H17C 0.9900 . ?
C172 H17D 0.9900 . ?
C172 C173 1.511(5) . ?
C172 C171 1.483(5) . ?
C146 H146 0.9500 . ?
C146 C147 1.394(5) . ?
C140 H140 0.9500 . ?
C165 H16M 0.9900 . ?
C165 H16N 0.9900 . ?
C165 C163 1.514(6) . ?
C165 C166 1.464(6) . ?
C173 H17E 0.9900 . ?
C173 H17F 0.9900 . ?
C173 C174 1.513(6) . ?
C60 H60 0.9500 . ?
C167 H16A 0.9900 . ?
C167 H16B 0.9900 . ?
C167 C168 1.531(6) . ?
C147 H147 0.9500 . ?
C127 H127 0.9500 . ?
C127 C126 1.380(6) . ?
C126 H126 0.9500 . ?
C174 H17G 0.9900 . ?
C174 H17H 0.9900 . ?
C73 H73 0.9500 . ?
C169 H16C 0.9900 . ?
C169 H16D 0.9900 . ?
C169 C168 1.513(6) . ?
C169 C170 1.543(6) . ?
C168 H16E 0.9900 . ?
C168 H16F 0.9900 . ?
O2 C158 1.393(7) . ?
O2 C155 1.429(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.389(6) . ?
C132 H132 0.9500 . ?
C132 C133 1.410(6) . ?
C51 H51 0.9500 . ?
C171 H17I 0.9900 . ?
C171 H17J 0.9900 . ?
C164 H16O 0.9900 . ?
C164 H16P 0.9900 . ?
C164 C163 1.506(6) . ?
C161 H16G 0.9900 . ?
C161 H16H 0.9900 . ?
C161 C162 1.511(6) . ?
C161 C160 1.509(6) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C162 H16I 0.9900 . ?
C162 H16J 0.9900 . ?
C160 H16K 0.9900 . ?
C160 H16L 0.9900 . ?
C160 C159 1.481(6) . ?
C135 H135 0.9500 . ?
C135 C134 1.367(9) . ?
C159 H15A 0.9900 . ?
C159 H15B 0.9900 . ?
C133 H133 0.9500 . ?
C133 C134 1.392(9) . ?
C134 H134 0.9500 . ?
C163 H16Q 0.9900 . ?
C163 H16R 0.9900 . ?
C157 H15C 0.9900 . ?
C157 H15D 0.9900 . ?
C157 C158 1.535(9) . ?
C157 C156 1.501(8) . ?
C158 H15E 0.9900 . ?
C158 H15F 0.9900 . ?
C156 H15G 0.9900 . ?
C156 H15H 0.9900 . ?
C156 C155 1.548(9) . ?
C166 H16S 0.9900 . ?
C166 H16T 0.9900 . ?
C155 H15I 0.9900 . ?
C155 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C153 H15L 0.9900 . ?
C153 C152 1.488(9) . ?
C153 C154 1.448(9) . ?
C152 H15M 0.9900 . ?
C152 H15N 0.9900 . ?
C152 C151 1.478(8) . ?
C151 H15O 0.9900 . ?
C151 H15P 0.9900 . ?
C151 O1 1.429(6) . ?
O1 C154 1.421(6) . ?
C154 H15Q 0.9900 . ?
C154 H15R 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
C68 Cu1 C1 169.08(12) . . ?
C143 Cu2 C76 168.99(13) . . ?
C1 N3 C36 122.89(19) . . ?
C1 N3 C3 111.5(2) . . ?
C3 N3 C36 125.3(2) . . ?
C1 N39 C4 121.02(19) . . ?
C1 N39 C2 112.0(2) . . ?
C2 N39 C4 127.0(2) . . ?
C78 N009 C111 126.0(2) . . ?
C76 N009 C111 122.2(2) . . ?
C76 N009 C78 111.7(2) . . ?
C77 N00A C79 127.4(2) . . ?
C76 N00A C77 111.7(2) . . ?
C76 N00A C79 120.8(2) . . ?
N3 C1 Cu1 132.61(18) . . ?
N39 C1 Cu1 123.36(17) . . ?
N39 C1 N3 103.5(2) . . ?
C9 C4 N39 118.7(2) . . ?
C9 C4 C5 122.7(2) . . ?
C5 C4 N39 118.6(2) . . ?
C41 C36 N3 119.6(2) . . ?
C37 C36 N3 117.9(2) . . ?
C37 C36 C41 122.5(2) . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C167 O5 C170 109.8(3) . . ?
C36 C41 C42 121.2(2) . . ?
C40 C41 C36 117.5(2) . . ?
C40 C41 C42 121.3(2) . . ?
C116 C111 N009 118.5(2) . . ?
C112 C111 N009 119.0(2) . . ?
C112 C111 C116 122.5(2) . . ?
C36 C37 C55 121.7(2) . . ?
C38 C37 C36 118.4(2) . . ?
C38 C37 C55 119.9(2) . . ?
C37 C55 H55 106.5 . . ?
C62 C55 C37 112.0(2) . . ?
C62 C55 H55 106.5 . . ?
C56 C55 C37 113.8(2) . . ?
C56 C55 H55 106.5 . . ?
C56 C55 C62 110.9(2) . . ?
C38 C39 Cl2 118.80(19) . . ?
C40 C39 Cl2 118.85(19) . . ?
C40 C39 C38 122.3(2) . . ?
N00A C77 H77 126.9 . . ?
C78 C77 N00A 106.3(2) . . ?
C78 C77 H77 126.9 . . ?
C29 C24 C23 122.6(2) . . ?
C29 C24 C25 118.8(2) . . ?
C25 C24 C23 118.6(2) . . ?
C4 C9 C10 120.8(2) . . ?
C8 C9 C4 118.1(2) . . ?
C8 C9 C10 121.1(2) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C159 O3 C162 107.5(3) . . ?
C35 C30 C23 122.5(2) . . ?
C35 C30 C31 118.3(3) . . ?
C31 C30 C23 119.2(2) . . ?
C63 C62 C55 121.9(2) . . ?
C67 C62 C55 119.2(2) . . ?
C67 C62 C63 118.9(2) . . ?
C18 C17 C10 117.9(2) . . ?
C22 C17 C10 123.4(2) . . ?
C22 C17 C18 118.7(2) . . ?
C57 C56 C55 124.3(2) . . ?
C57 C56 C61 118.0(3) . . ?
C61 C56 C55 117.5(2) . . ?
N009 C78 H78 126.7 . . ?
C77 C78 N009 106.6(2) . . ?
C77 C78 H78 126.7 . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.7(2) . . ?
C83 C84 C85 120.0(2) . . ?
C83 C84 C79 118.4(2) . . ?
C79 C84 C85 121.6(2) . . ?
C6 C7 Cl1 118.95(19) . . ?
C8 C7 Cl1 118.92(19) . . ?
C8 C7 C6 122.1(2) . . ?
N009 C76 Cu2 133.68(18) . . ?
N009 C76 N00A 103.6(2) . . ?
N00A C76 Cu2 121.57(18) . . ?
C16 C11 C10 123.1(2) . . ?
C16 C11 C12 118.8(2) . . ?
C12 C11 C10 118.1(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
C4 C5 C23 119.6(2) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C23 122.4(2) . . ?
C24 C23 H23 106.0 . . ?
C30 C23 C24 114.6(2) . . ?
C30 C23 C5 110.5(2) . . ?
C30 C23 H23 106.0 . . ?
C5 C23 C24 113.0(2) . . ?
C5 C23 H23 106.0 . . ?
N39 C2 H2 126.8 . . ?
C3 C2 N39 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
C84 C85 H85 106.7 . . ?
C84 C85 C86 110.5(2) . . ?
C84 C85 C92 111.6(2) . . ?
C86 C85 H85 106.7 . . ?
C86 C85 C92 114.2(2) . . ?
C92 C85 H85 106.7 . . ?
N3 C3 H3 126.7 . . ?
C2 C3 N3 106.7(2) . . ?
C2 C3 H3 126.7 . . ?
C9 C10 C17 112.4(2) . . ?
C9 C10 C11 111.9(2) . . ?
C9 C10 H10 106.1 . . ?
C17 C10 C11 113.45(19) . . ?
C17 C10 H10 106.1 . . ?
C11 C10 H10 106.1 . . ?
C81 C80 C79 117.6(2) . . ?
C81 C80 C98 120.5(2) . . ?
C79 C80 C98 121.9(2) . . ?
C41 C42 H42 106.1 . . ?
C43 C42 C41 113.1(2) . . ?
C43 C42 H42 106.1 . . ?
C43 C42 C49 110.8(2) . . ?
C49 C42 C41 113.9(2) . . ?
C49 C42 H42 106.1 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0(2) . . ?
C82 C81 H81 120.0 . . ?
C111 C116 C117 120.6(2) . . ?
C115 C116 C111 118.2(2) . . ?
C115 C116 C117 121.1(2) . . ?
C87 C86 C85 122.8(2) . . ?
C87 C86 C91 118.9(3) . . ?
C91 C86 C85 118.4(2) . . ?
C84 C79 N00A 118.0(2) . . ?
C84 C79 C80 122.4(2) . . ?
C80 C79 N00A 119.3(2) . . ?
C80 C98 H98 106.5 . . ?
C80 C98 C99 113.8(2) . . ?
C80 C98 C105 112.8(2) . . ?
C99 C98 H98 106.5 . . ?
C105 C98 H98 106.5 . . ?
C105 C98 C99 110.1(2) . . ?
C123 C118 C117 119.8(2) . . ?
C119 C118 C117 121.6(2) . . ?
C119 C118 C123 118.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C116 C117 H117 107.0 . . ?
C118 C117 C116 110.2(2) . . ?
C118 C117 H117 107.0 . . ?
C118 C117 C124 113.0(2) . . ?
C124 C117 C116 112.4(2) . . ?
C124 C117 H117 107.0 . . ?
C114 C113 H113 120.1 . . ?
C114 C113 C112 119.9(2) . . ?
C112 C113 H113 120.1 . . ?
C118 C123 H123 119.6 . . ?
C122 C123 C118 120.7(3) . . ?
C122 C123 H123 119.6 . . ?
C44 C43 C42 121.5(2) . . ?
C48 C43 C42 119.2(2) . . ?
C48 C43 C44 119.2(2) . . ?
C100 C99 C98 116.9(2) . . ?
C104 C99 C98 124.3(2) . . ?
C104 C99 C100 118.5(3) . . ?
C106 C105 C98 119.9(2) . . ?
C106 C105 C110 118.7(2) . . ?
C110 C105 C98 121.3(2) . . ?
C116 C115 H115 120.3 . . ?
C114 C115 C116 119.3(2) . . ?
C114 C115 H115 120.3 . . ?
C113 C114 Cl4 119.1(2) . . ?
C113 C114 C115 122.3(2) . . ?
C115 C114 Cl4 118.5(2) . . ?
C111 C112 C130 120.9(2) . . ?
C113 C112 C111 117.8(2) . . ?
C113 C112 C130 121.3(2) . . ?
C142 C137 C130 117.5(3) . . ?
C138 C137 C142 118.8(3) . . ?
C138 C137 C130 123.6(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C83 C82 Cl3 118.64(19) . . ?
C81 C82 Cl3 119.51(19) . . ?
C81 C82 C83 121.9(2) . . ?
C54 C49 C42 117.7(3) . . ?
C50 C49 C42 124.6(2) . . ?
C50 C49 C54 117.7(3) . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C171 O6 C174 107.8(3) . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.1(3) . . ?
C88 C87 H87 120.0 . . ?
C97 C92 C85 122.5(2) . . ?
C97 C92 C93 118.2(3) . . ?
C93 C92 C85 119.3(2) . . ?
C62 C67 H67 119.6 . . ?
C62 C67 C66 120.7(3) . . ?
C66 C67 H67 119.6 . . ?
C24 C29 H29 119.8 . . ?
C24 C29 C28 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C125 C124 C117 118.7(3) . . ?
C125 C124 C129 119.1(3) . . ?
C129 C124 C117 122.2(3) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C118 C119 H119 119.9 . . ?
C120 C119 C118 120.2(3) . . ?
C120 C119 H119 119.9 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C137 C142 H142 119.7 . . ?
C141 C142 C137 120.6(3) . . ?
C141 C142 H142 119.7 . . ?
C112 C130 H130 106.9 . . ?
C137 C130 C112 112.4(2) . . ?
C137 C130 H130 106.9 . . ?
C131 C130 C112 111.7(2) . . ?
C131 C130 C137 111.6(2) . . ?
C131 C130 H130 106.9 . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.7(3) . . ?
C107 C106 H106 119.7 . . ?
C86 C91 H91 119.7 . . ?
C90 C91 C86 120.5(3) . . ?
C90 C91 H91 119.7 . . ?
C105 C110 H110 119.7 . . ?
C109 C110 C105 120.5(3) . . ?
C109 C110 H110 119.7 . . ?
C43 C48 H48 119.7 . . ?
C43 C48 C47 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C99 C100 H100 119.6 . . ?
C101 C100 C99 120.8(3) . . ?
C101 C100 H100 119.6 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 C123 120.0(3) . . ?
C121 C122 H122 120.0 . . ?
C137 C138 H138 119.8 . . ?
C137 C138 C139 120.4(3) . . ?
C139 C138 H138 119.8 . . ?
C69 C68 Cu1 169.8(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C68 C69 C70 174.9(3) . . ?
C92 C97 H97 119.5 . . ?
C92 C97 C96 121.0(3) . . ?
C96 C97 H97 119.5 . . ?
C71 C70 C69 120.8(3) . . ?
C75 C70 C69 121.0(3) . . ?
C75 C70 C71 118.2(3) . . ?
C88 C89 H89 120.2 . . ?
C88 C89 C90 119.7(3) . . ?
C90 C89 H89 120.2 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.9(3) . . ?
C58 C57 H57 119.6 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.7(3) . . ?
C89 C88 H88 119.7 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0(3) . . ?
C109 C108 H108 120.0 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(3) . . ?
C94 C93 H93 119.7 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.1 . . ?
C64 C65 C66 119.8(3) . . ?
C64 C65 H65 120.1 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 H64 119.7 . . ?
C91 C90 C89 120.2(3) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C126 119.9(4) . . ?
C126 C125 H125 120.0 . . ?
C122 C121 H121 120.1 . . ?
C122 C121 C120 119.7(3) . . ?
C120 C121 H121 120.1 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(3) . . ?
C72 C71 H71 119.6 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.0(3) . . ?
C102 C101 H101 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.1(3) . . ?
C108 C107 H107 120.0 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C110 C109 H109 120.0 . . ?
C108 C109 C110 120.1(3) . . ?
C108 C109 H109 120.0 . . ?
C150 C145 C144 121.7(3) . . ?
C150 C145 C146 117.4(3) . . ?
C146 C145 C144 120.9(3) . . ?
C56 C61 H61 119.6 . . ?
C60 C61 C56 120.8(3) . . ?
C60 C61 H61 119.6 . . ?
C143 C144 C145 178.7(4) . . ?
C99 C104 H104 119.7 . . ?
C99 C104 C103 120.5(3) . . ?
C103 C104 H104 119.7 . . ?
C124 C129 H129 119.8 . . ?
C124 C129 C128 120.5(3) . . ?
C128 C129 H129 119.8 . . ?
C119 C120 C121 120.6(3) . . ?
C119 C120 H120 119.7 . . ?
C121 C120 H120 119.7 . . ?
C136 C131 C130 120.9(3) . . ?
C132 C131 C130 119.0(3) . . ?
C132 C131 C136 120.0(3) . . ?
C142 C141 H141 119.9 . . ?
C140 C141 C142 120.2(3) . . ?
C140 C141 H141 119.9 . . ?
C144 C143 Cu2 176.7(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C70 C75 H75 119.9 . . ?
C70 C75 C74 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C97 C96 H96 119.9 . . ?
C95 C96 C97 120.3(3) . . ?
C95 C96 H96 119.9 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C93 C94 H94 119.5 . . ?
C95 C94 C93 120.9(3) . . ?
C95 C94 H94 119.5 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.7 . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.1 . . ?
C149 C148 H148 120.4 . . ?
C147 C148 H148 120.4 . . ?
C147 C148 C149 119.3(3) . . ?
C145 C150 H150 119.3 . . ?
C145 C150 C149 121.3(3) . . ?
C149 C150 H150 119.3 . . ?
C138 C139 H139 119.9 . . ?
C140 C139 C138 120.1(3) . . ?
C140 C139 H139 119.9 . . ?
C96 C95 H95 120.5 . . ?
C94 C95 C96 119.0(3) . . ?
C94 C95 H95 120.5 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C75 C74 H74 119.7 . . ?
C73 C74 C75 120.7(3) . . ?
C73 C74 H74 119.7 . . ?
C101 C102 H102 120.2 . . ?
C103 C102 C101 119.6(3) . . ?
C103 C102 H102 120.2 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C148 C149 C150 120.4(3) . . ?
C148 C149 H149 119.8 . . ?
C150 C149 H149 119.8 . . ?
C104 C103 H103 119.8 . . ?
C102 C103 C104 120.4(3) . . ?
C102 C103 H103 119.8 . . ?
C164 O4 C166 107.7(3) . . ?
C131 C136 H136 120.0 . . ?
C135 C136 C131 119.9(5) . . ?
C135 C136 H136 120.0 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.2(3) . . ?
C60 C59 H59 120.4 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 C129 120.0(4) . . ?
C127 C128 H128 120.0 . . ?
H17C C172 H17D 108.8 . . ?
C173 C172 H17C 110.7 . . ?
C173 C172 H17D 110.7 . . ?
C171 C172 H17C 110.7 . . ?
C171 C172 H17D 110.7 . . ?
C171 C172 C173 105.0(3) . . ?
C145 C146 H146 119.3 . . ?
C145 C146 C147 121.3(3) . . ?
C147 C146 H146 119.3 . . ?
C141 C140 C139 120.0(3) . . ?
C141 C140 H140 120.0 . . ?
C139 C140 H140 120.0 . . ?
H16M C165 H16N 109.0 . . ?
C163 C165 H16M 111.0 . . ?
C163 C165 H16N 111.0 . . ?
C166 C165 H16M 111.0 . . ?
C166 C165 H16N 111.0 . . ?
C166 C165 C163 103.6(4) . . ?
C172 C173 H17E 111.0 . . ?
C172 C173 H17F 111.0 . . ?
C172 C173 C174 103.9(3) . . ?
H17E C173 H17F 109.0 . . ?
C174 C173 H17E 111.0 . . ?
C174 C173 H17F 111.0 . . ?
C61 C60 H60 119.8 . . ?
C59 C60 C61 120.4(3) . . ?
C59 C60 H60 119.8 . . ?
O5 C167 H16A 110.5 . . ?
O5 C167 H16B 110.5 . . ?
O5 C167 C168 106.0(4) . . ?
H16A C167 H16B 108.7 . . ?
C168 C167 H16A 110.5 . . ?
C168 C167 H16B 110.5 . . ?
C148 C147 C146 120.2(3) . . ?
C148 C147 H147 119.9 . . ?
C146 C147 H147 119.9 . . ?
C128 C127 H127 119.9 . . ?
C128 C127 C126 120.2(3) . . ?
C126 C127 H127 119.9 . . ?
C125 C126 H126 119.8 . . ?
C127 C126 C125 120.3(4) . . ?
C127 C126 H126 119.8 . . ?
O6 C174 C173 104.9(3) . . ?
O6 C174 H17G 110.8 . . ?
O6 C174 H17H 110.8 . . ?
C173 C174 H17G 110.8 . . ?
C173 C174 H17H 110.8 . . ?
H17G C174 H17H 108.8 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
H16C C169 H16D 109.6 . . ?
C168 C169 H16C 111.9 . . ?
C168 C169 H16D 111.9 . . ?
C168 C169 C170 99.3(3) . . ?
C170 C169 H16C 111.9 . . ?
C170 C169 H16D 111.9 . . ?
C167 C168 H16E 110.8 . . ?
C167 C168 H16F 110.8 . . ?
C169 C168 C167 104.8(3) . . ?
C169 C168 H16E 110.8 . . ?
C169 C168 H16F 110.8 . . ?
H16E C168 H16F 108.9 . . ?
C158 O2 C155 108.5(5) . . ?
C53 C52 H52 120.3 . . ?
C53 C52 C51 119.5(3) . . ?
C51 C52 H52 120.3 . . ?
C131 C132 H132 120.2 . . ?
C131 C132 C133 119.6(5) . . ?
C133 C132 H132 120.2 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
O6 C171 C172 109.8(3) . . ?
O6 C171 H17I 109.7 . . ?
O6 C171 H17J 109.7 . . ?
C172 C171 H17I 109.7 . . ?
C172 C171 H17J 109.7 . . ?
H17I C171 H17J 108.2 . . ?
O4 C164 H16O 110.8 . . ?
O4 C164 H16P 110.8 . . ?
O4 C164 C163 104.7(4) . . ?
H16O C164 H16P 108.9 . . ?
C163 C164 H16O 110.8 . . ?
C163 C164 H16P 110.8 . . ?
H16G C161 H16H 109.3 . . ?
C162 C161 H16G 111.4 . . ?
C162 C161 H16H 111.4 . . ?
C160 C161 H16G 111.4 . . ?
C160 C161 H16H 111.4 . . ?
C160 C161 C162 101.7(3) . . ?
O5 C170 C169 106.7(3) . . ?
O5 C170 H17A 110.4 . . ?
O5 C170 H17B 110.4 . . ?
C169 C170 H17A 110.4 . . ?
C169 C170 H17B 110.4 . . ?
H17A C170 H17B 108.6 . . ?
O3 C162 C161 105.5(3) . . ?
O3 C162 H16I 110.6 . . ?
O3 C162 H16J 110.6 . . ?
C161 C162 H16I 110.6 . . ?
C161 C162 H16J 110.6 . . ?
H16I C162 H16J 108.8 . . ?
C161 C160 H16K 111.4 . . ?
C161 C160 H16L 111.4 . . ?
H16K C160 H16L 109.2 . . ?
C159 C160 C161 102.0(4) . . ?
C159 C160 H16K 111.4 . . ?
C159 C160 H16L 111.4 . . ?
C136 C135 H135 120.1 . . ?
C134 C135 C136 119.9(5) . . ?
C134 C135 H135 120.1 . . ?
O3 C159 C160 109.7(4) . . ?
O3 C159 H15A 109.7 . . ?
O3 C159 H15B 109.7 . . ?
C160 C159 H15A 109.7 . . ?
C160 C159 H15B 109.7 . . ?
H15A C159 H15B 108.2 . . ?
C132 C133 H133 120.3 . . ?
C134 C133 C132 119.4(5) . . ?
C134 C133 H133 120.3 . . ?
C135 C134 C133 121.2(4) . . ?
C135 C134 H134 119.4 . . ?
C133 C134 H134 119.4 . . ?
C165 C163 H16Q 110.8 . . ?
C165 C163 H16R 110.8 . . ?
C164 C163 C165 104.8(4) . . ?
C164 C163 H16Q 110.8 . . ?
C164 C163 H16R 110.8 . . ?
H16Q C163 H16R 108.9 . . ?
H15C C157 H15D 109.1 . . ?
C158 C157 H15C 111.2 . . ?
C158 C157 H15D 111.2 . . ?
C156 C157 H15C 111.2 . . ?
C156 C157 H15D 111.2 . . ?
C156 C157 C158 103.0(5) . . ?
O2 C158 C157 108.1(6) . . ?
O2 C158 H15E 110.1 . . ?
O2 C158 H15F 110.1 . . ?
C157 C158 H15E 110.1 . . ?
C157 C158 H15F 110.1 . . ?
H15E C158 H15F 108.4 . . ?
C157 C156 H15G 111.9 . . ?
C157 C156 H15H 111.9 . . ?
C157 C156 C155 99.4(5) . . ?
H15G C156 H15H 109.6 . . ?
C155 C156 H15G 111.9 . . ?
C155 C156 H15H 111.9 . . ?
O4 C166 H16S 110.1 . . ?
O4 C166 H16T 110.1 . . ?
C165 C166 O4 108.1(5) . . ?
C165 C166 H16S 110.1 . . ?
C165 C166 H16T 110.1 . . ?
H16S C166 H16T 108.4 . . ?
O2 C155 C156 106.6(5) . . ?
O2 C155 H15I 110.4 . . ?
O2 C155 H15J 110.4 . . ?
C156 C155 H15I 110.4 . . ?
C156 C155 H15J 110.4 . . ?
H15I C155 H15J 108.6 . . ?
H15K C153 H15L 109.0 . . ?
C152 C153 H15K 111.0 . . ?
C152 C153 H15L 111.0 . . ?
C154 C153 H15K 111.0 . . ?
C154 C153 H15L 111.0 . . ?
C154 C153 C152 103.6(6) . . ?
C153 C152 H15M 111.3 . . ?
C153 C152 H15N 111.3 . . ?
H15M C152 H15N 109.2 . . ?
C151 C152 C153 102.3(7) . . ?
C151 C152 H15M 111.3 . . ?
C151 C152 H15N 111.3 . . ?
C152 C151 H15O 110.0 . . ?
C152 C151 H15P 110.0 . . ?
H15O C151 H15P 108.4 . . ?
O1 C151 C152 108.4(5) . . ?
O1 C151 H15O 110.0 . . ?
O1 C151 H15P 110.0 . . ?
C154 O1 C151 106.0(5) . . ?
C153 C154 H15Q 109.7 . . ?
C153 C154 H15R 109.7 . . ?
O1 C154 C153 109.6(6) . . ?
O1 C154 H15Q 109.7 . . ?
O1 C154 H15R 109.7 . . ?
H15Q C154 H15R 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
Cl1 C7 C8 C9 -178.37(18) . . . . ?
Cl2 C39 C38 C37 -178.97(19) . . . . ?
Cl2 C39 C40 C41 178.78(19) . . . . ?
N3 C36 C41 C40 -177.4(2) . . . . ?
N3 C36 C41 C42 2.5(3) . . . . ?
N3 C36 C37 C55 -2.7(3) . . . . ?
N3 C36 C37 C38 177.2(2) . . . . ?
N39 C4 C9 C8 -179.5(2) . . . . ?
N39 C4 C9 C10 2.3(3) . . . . ?
N39 C4 C5 C6 179.1(2) . . . . ?
N39 C4 C5 C23 -3.8(3) . . . . ?
N39 C2 C3 N3 -0.3(3) . . . . ?
N009 C111 C116 C117 5.0(3) . . . . ?
N009 C111 C116 C115 -177.4(2) . . . . ?
N009 C111 C112 C113 177.6(2) . . . . ?
N009 C111 C112 C130 -3.6(3) . . . . ?
N00A C77 C78 N009 0.2(3) . . . . ?
C1 Cu1 C68 C69 33.7(19) . . . . ?
C1 N3 C36 C41 78.2(3) . . . . ?
C1 N3 C36 C37 -100.6(3) . . . . ?
C1 N3 C3 C2 0.0(3) . . . . ?
C1 N39 C4 C9 88.0(3) . . . . ?
C1 N39 C4 C5 -89.5(3) . . . . ?
C1 N39 C2 C3 0.5(3) . . . . ?
C4 N39 C1 Cu1 7.3(3) . . . . ?
C4 N39 C1 N3 179.63(19) . . . . ?
C4 N39 C2 C3 -179.6(2) . . . . ?
C4 C9 C8 C7 0.8(3) . . . . ?
C4 C9 C10 C17 90.3(3) . . . . ?
C4 C9 C10 C11 -140.7(2) . . . . ?
C4 C5 C23 C24 154.2(2) . . . . ?
C4 C5 C23 C30 -76.0(3) . . . . ?
C36 N3 C1 Cu1 -14.8(3) . . . . ?
C36 N3 C1 N39 173.89(19) . . . . ?
C36 N3 C3 C2 -173.4(2) . . . . ?
C36 C41 C40 C39 -0.3(4) . . . . ?
C36 C41 C42 C43 -147.2(2) . . . . ?
C36 C41 C42 C49 85.1(3) . . . . ?
C36 C37 C55 C62 131.2(2) . . . . ?
C36 C37 C55 C56 -102.0(3) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C6 C5 C23 C24 -28.8(3) . . . . ?
C6 C5 C23 C30 101.0(3) . . . . ?
O5 C167 C168 C169 23.7(4) . . . . ?
C41 C36 C37 C55 178.6(2) . . . . ?
C41 C36 C37 C38 -1.5(4) . . . . ?
C41 C42 C43 C44 -81.6(3) . . . . ?
C41 C42 C43 C48 101.3(3) . . . . ?
C41 C42 C49 C54 176.1(2) . . . . ?
C41 C42 C49 C50 -6.1(4) . . . . ?
C111 N009 C78 C77 176.1(2) . . . . ?
C111 N009 C76 Cu2 16.5(4) . . . . ?
C111 N009 C76 N00A -175.8(2) . . . . ?
C111 C116 C117 C118 74.0(3) . . . . ?
C111 C116 C117 C124 -158.9(2) . . . . ?
C111 C116 C115 C114 -0.3(4) . . . . ?
C111 C112 C130 C137 -79.4(3) . . . . ?
C111 C112 C130 C131 154.4(3) . . . . ?
C37 C36 C41 C40 1.4(4) . . . . ?
C37 C36 C41 C42 -178.7(2) . . . . ?
C37 C55 C62 C63 93.4(3) . . . . ?
C37 C55 C62 C67 -88.3(3) . . . . ?
C37 C55 C56 C57 -16.4(4) . . . . ?
C37 C55 C56 C61 169.2(2) . . . . ?
C55 C37 C38 C39 -179.5(2) . . . . ?
C55 C62 C63 C64 177.1(2) . . . . ?
C55 C62 C67 C66 -177.4(2) . . . . ?
C55 C56 C57 C58 -175.9(3) . . . . ?
C55 C56 C61 C60 175.6(3) . . . . ?
C77 N00A C76 Cu2 168.18(16) . . . . ?
C77 N00A C76 N009 -1.4(3) . . . . ?
C77 N00A C79 C84 -79.4(3) . . . . ?
C77 N00A C79 C80 105.6(3) . . . . ?
C24 C29 C28 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C9 C4 C5 C6 1.8(4) . . . . ?
C9 C4 C5 C23 178.9(2) . . . . ?
C38 C37 C55 C62 -48.6(3) . . . . ?
C38 C37 C55 C56 78.1(3) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C40 C41 C42 C43 32.7(3) . . . . ?
C40 C41 C42 C49 -95.0(3) . . . . ?
C40 C39 C38 C37 0.4(4) . . . . ?
C30 C35 C34 C33 -0.4(5) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C62 C55 C56 C57 111.0(3) . . . . ?
C62 C55 C56 C61 -63.5(3) . . . . ?
C62 C63 C64 C65 0.4(4) . . . . ?
C62 C67 C66 C65 0.1(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C17 C22 C21 C20 0.3(4) . . . . ?
C56 C55 C62 C63 -34.9(3) . . . . ?
C56 C55 C62 C67 143.4(2) . . . . ?
C56 C57 C58 C59 0.7(5) . . . . ?
C56 C61 C60 C59 0.7(6) . . . . ?
C78 N009 C111 C116 -83.3(3) . . . . ?
C78 N009 C111 C112 98.8(3) . . . . ?
C78 N009 C76 Cu2 -166.16(19) . . . . ?
C78 N009 C76 N00A 1.5(3) . . . . ?
C83 C84 C85 C86 39.7(3) . . . . ?
C83 C84 C85 C92 -88.6(3) . . . . ?
C83 C84 C79 N00A -174.6(2) . . . . ?
C83 C84 C79 C80 0.2(4) . . . . ?
C84 C83 C82 Cl3 -179.8(2) . . . . ?
C84 C83 C82 C81 0.6(4) . . . . ?
C84 C85 C86 C87 -115.0(3) . . . . ?
C84 C85 C86 C91 64.5(3) . . . . ?
C84 C85 C92 C97 41.7(3) . . . . ?
C84 C85 C92 C93 -139.2(2) . . . . ?
C7 C6 C5 C4 -0.1(3) . . . . ?
C7 C6 C5 C23 -177.1(2) . . . . ?
C76 N009 C111 C116 93.6(3) . . . . ?
C76 N009 C111 C112 -84.3(3) . . . . ?
C76 N009 C78 C77 -1.1(3) . . . . ?
C76 N00A C77 C78 0.8(3) . . . . ?
C76 N00A C79 C84 96.9(3) . . . . ?
C76 N00A C79 C80 -78.1(3) . . . . ?
C11 C16 C15 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C8 C9 C10 C17 -88.0(3) . . . . ?
C8 C9 C10 C11 41.0(3) . . . . ?
C5 C4 C9 C8 -2.2(3) . . . . ?
C5 C4 C9 C10 179.6(2) . . . . ?
C5 C6 C7 Cl1 178.01(18) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C23 C24 C29 C28 178.1(2) . . . . ?
C23 C24 C25 C26 -177.9(2) . . . . ?
C23 C30 C35 C34 177.8(3) . . . . ?
C23 C30 C31 C32 -177.6(2) . . . . ?
C2 N39 C1 Cu1 -172.88(16) . . . . ?
C2 N39 C1 N3 -0.5(2) . . . . ?
C2 N39 C4 C9 -91.9(3) . . . . ?
C2 N39 C4 C5 90.7(3) . . . . ?
C85 C84 C79 N00A 4.4(4) . . . . ?
C85 C84 C79 C80 179.2(2) . . . . ?
C85 C86 C87 C88 179.9(2) . . . . ?
C85 C86 C91 C90 179.9(2) . . . . ?
C85 C92 C97 C96 178.4(3) . . . . ?
C85 C92 C93 C94 -179.0(3) . . . . ?
C3 N3 C1 Cu1 171.66(18) . . . . ?
C3 N3 C1 N39 0.3(2) . . . . ?
C3 N3 C36 C41 -109.1(3) . . . . ?
C3 N3 C36 C37 72.1(3) . . . . ?
C10 C9 C8 C7 179.1(2) . . . . ?
C10 C17 C18 C19 -178.7(2) . . . . ?
C10 C17 C22 C21 178.6(2) . . . . ?
C10 C11 C16 C15 -178.3(2) . . . . ?
C10 C11 C12 C13 178.5(2) . . . . ?
C80 C81 C82 Cl3 -179.9(2) . . . . ?
C80 C81 C82 C83 -0.3(4) . . . . ?
C80 C98 C99 C100 163.3(2) . . . . ?
C80 C98 C99 C104 -22.0(4) . . . . ?
C80 C98 C105 C106 -96.3(3) . . . . ?
C80 C98 C105 C110 86.4(3) . . . . ?
C42 C41 C40 C39 179.8(2) . . . . ?
C42 C43 C44 C45 -178.6(2) . . . . ?
C42 C43 C48 C47 178.2(3) . . . . ?
C42 C49 C54 C53 178.7(3) . . . . ?
C42 C49 C50 C51 -176.8(3) . . . . ?
C81 C80 C79 N00A 174.8(2) . . . . ?
C81 C80 C79 C84 0.0(4) . . . . ?
C81 C80 C98 C99 78.2(3) . . . . ?
C81 C80 C98 C105 -48.1(3) . . . . ?
C116 C111 C112 C113 -0.2(4) . . . . ?
C116 C111 C112 C130 178.6(2) . . . . ?
C116 C117 C124 C125 76.8(3) . . . . ?
C116 C117 C124 C129 -102.5(3) . . . . ?
C116 C115 C114 Cl4 179.02(19) . . . . ?
C116 C115 C114 C113 -0.1(4) . . . . ?
C86 C85 C92 C97 -84.5(3) . . . . ?
C86 C85 C92 C93 94.6(3) . . . . ?
C86 C87 C88 C89 0.3(4) . . . . ?
C86 C91 C90 C89 0.2(4) . . . . ?
C79 N00A C77 C78 177.3(2) . . . . ?
C79 N00A C76 Cu2 -8.6(3) . . . . ?
C79 N00A C76 N009 -178.18(19) . . . . ?
C79 C84 C85 C86 -139.3(2) . . . . ?
C79 C84 C85 C92 92.4(3) . . . . ?
C79 C80 C81 C82 0.0(4) . . . . ?
C79 C80 C98 C99 -102.3(3) . . . . ?
C79 C80 C98 C105 131.4(3) . . . . ?
C98 C80 C81 C82 179.5(2) . . . . ?
C98 C80 C79 N00A -4.7(4) . . . . ?
C98 C80 C79 C84 -179.5(2) . . . . ?
C98 C99 C100 C101 176.5(3) . . . . ?
C98 C99 C104 C103 -175.2(3) . . . . ?
C98 C105 C106 C107 -176.9(2) . . . . ?
C98 C105 C110 C109 177.8(2) . . . . ?
C118 C117 C124 C125 -157.7(2) . . . . ?
C118 C117 C124 C129 23.0(3) . . . . ?
C118 C123 C122 C121 1.4(4) . . . . ?
C118 C119 C120 C121 0.1(5) . . . . ?
C18 C17 C10 C9 -164.7(2) . . . . ?
C18 C17 C10 C11 67.1(3) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C117 C116 C115 C114 177.4(2) . . . . ?
C117 C118 C123 C122 179.0(2) . . . . ?
C117 C118 C119 C120 -179.8(3) . . . . ?
C117 C124 C125 C126 -178.2(3) . . . . ?
C117 C124 C129 C128 177.7(3) . . . . ?
C113 C112 C130 C137 99.5(3) . . . . ?
C113 C112 C130 C131 -26.8(4) . . . . ?
C123 C118 C117 C116 -139.6(2) . . . . ?
C123 C118 C117 C124 93.7(3) . . . . ?
C123 C118 C119 C120 -0.4(4) . . . . ?
C123 C122 C121 C120 -1.7(5) . . . . ?
C43 C42 C49 C54 47.1(3) . . . . ?
C43 C42 C49 C50 -135.0(3) . . . . ?
C43 C44 C45 C46 1.3(4) . . . . ?
C43 C48 C47 C46 -0.3(5) . . . . ?
C99 C98 C105 C106 135.4(2) . . . . ?
C99 C98 C105 C110 -41.9(3) . . . . ?
C99 C100 C101 C102 -1.3(5) . . . . ?
C99 C104 C103 C102 -0.5(6) . . . . ?
C105 C98 C99 C100 -68.9(3) . . . . ?
C105 C98 C99 C104 105.8(3) . . . . ?
C105 C106 C107 C108 -0.9(4) . . . . ?
C105 C110 C109 C108 -1.1(4) . . . . ?
C115 C116 C117 C118 -103.5(3) . . . . ?
C115 C116 C117 C124 23.5(3) . . . . ?
C114 C113 C112 C111 -0.2(4) . . . . ?
C114 C113 C112 C130 -179.0(2) . . . . ?
C112 C111 C116 C117 -177.2(2) . . . . ?
C112 C111 C116 C115 0.4(4) . . . . ?
C112 C113 C114 Cl4 -178.8(2) . . . . ?
C112 C113 C114 C115 0.3(4) . . . . ?
C112 C130 C131 C136 98.4(3) . . . . ?
C112 C130 C131 C132 -80.3(3) . . . . ?
C137 C142 C141 C140 -0.4(5) . . . . ?
C137 C130 C131 C136 -28.3(4) . . . . ?
C137 C130 C131 C132 153.0(3) . . . . ?
C137 C138 C139 C140 0.2(5) . . . . ?
C63 C62 C67 C66 0.9(4) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C82 C83 C84 C85 -179.5(2) . . . . ?
C82 C83 C84 C79 -0.5(4) . . . . ?
C49 C42 C43 C44 47.7(3) . . . . ?
C49 C42 C43 C48 -129.3(3) . . . . ?
C49 C54 C53 C52 -1.3(5) . . . . ?
C49 C50 C51 C52 -2.3(6) . . . . ?
C22 C17 C10 C9 16.5(3) . . . . ?
C22 C17 C10 C11 -111.7(3) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
C87 C86 C91 C90 -0.6(4) . . . . ?
C92 C85 C86 C87 11.8(3) . . . . ?
C92 C85 C86 C91 -168.7(2) . . . . ?
C92 C97 C96 C95 1.3(5) . . . . ?
C92 C93 C94 C95 -0.1(5) . . . . ?
C67 C62 C63 C64 -1.2(4) . . . . ?
C67 C66 C65 C64 -0.9(4) . . . . ?
C29 C24 C23 C30 -24.1(3) . . . . ?
C29 C24 C23 C5 103.7(3) . . . . ?
C29 C24 C25 C26 1.1(4) . . . . ?
C29 C28 C27 C26 1.2(4) . . . . ?
C124 C125 C126 C127 -0.1(5) . . . . ?
C124 C129 C128 C127 1.0(5) . . . . ?
C44 C43 C48 C47 1.1(4) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C16 C11 C10 C9 -110.9(3) . . . . ?
C16 C11 C10 C17 17.5(3) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C16 C15 C14 C13 -0.1(4) . . . . ?
C119 C118 C117 C116 39.8(3) . . . . ?
C119 C118 C117 C124 -86.9(3) . . . . ?
C119 C118 C123 C122 -0.4(4) . . . . ?
C12 C11 C10 C9 70.6(3) . . . . ?
C12 C11 C10 C17 -160.9(2) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C142 C137 C130 C112 162.8(2) . . . . ?
C142 C137 C130 C131 -70.9(3) . . . . ?
C142 C137 C138 C139 0.0(4) . . . . ?
C142 C141 C140 C139 0.5(5) . . . . ?
C130 C137 C142 C141 176.4(3) . . . . ?
C130 C137 C138 C139 -176.1(3) . . . . ?
C130 C131 C136 C135 -178.0(3) . . . . ?
C130 C131 C132 C133 177.8(3) . . . . ?
C106 C105 C110 C109 0.5(4) . . . . ?
C91 C86 C87 C88 0.4(4) . . . . ?
C110 C105 C106 C107 0.4(4) . . . . ?
C48 C43 C44 C45 -1.6(4) . . . . ?
C35 C30 C23 C24 93.8(3) . . . . ?
C35 C30 C23 C5 -35.1(3) . . . . ?
C35 C30 C31 C32 0.6(4) . . . . ?
C100 C99 C104 C103 -0.6(5) . . . . ?
C100 C101 C102 C103 0.2(5) . . . . ?
C122 C121 C120 C119 0.9(5) . . . . ?
C138 C137 C142 C141 0.1(4) . . . . ?
C138 C137 C130 C112 -21.1(4) . . . . ?
C138 C137 C130 C131 105.2(3) . . . . ?
C138 C139 C140 C141 -0.4(5) . . . . ?
C68 Cu1 C1 N3 -100.4(6) . . . . ?
C68 Cu1 C1 N39 69.5(6) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C28 C27 C26 C25 -1.0(4) . . . . ?
C25 C24 C23 C30 154.9(2) . . . . ?
C25 C24 C23 C5 -77.4(3) . . . . ?
C25 C24 C29 C28 -0.8(4) . . . . ?
C31 C30 C23 C24 -88.0(3) . . . . ?
C31 C30 C23 C5 143.0(2) . . . . ?
C31 C30 C35 C34 -0.4(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C69 C70 C71 C72 176.8(3) . . . . ?
C69 C70 C75 C74 -176.4(3) . . . . ?
C97 C92 C93 C94 0.1(4) . . . . ?
C97 C96 C95 C94 -1.2(5) . . . . ?
C70 C71 C72 C73 -0.1(5) . . . . ?
C70 C75 C74 C73 -0.7(5) . . . . ?
C57 C56 C61 C60 0.8(5) . . . . ?
C57 C58 C59 C60 0.8(6) . . . . ?
C88 C89 C90 C91 0.5(4) . . . . ?
C93 C92 C97 C96 -0.7(4) . . . . ?
C93 C94 C95 C96 0.6(5) . . . . ?
C66 C65 C64 C63 0.7(4) . . . . ?
C90 C89 C88 C87 -0.7(4) . . . . ?
C125 C124 C129 C128 -1.6(4) . . . . ?
C71 C70 C75 C74 1.0(4) . . . . ?
C71 C72 C73 C74 0.4(5) . . . . ?
C101 C102 C103 C104 0.7(6) . . . . ?
C107 C108 C109 C110 0.7(4) . . . . ?
C54 C49 C50 C51 1.1(5) . . . . ?
C54 C53 C52 C51 0.1(6) . . . . ?
C109 C108 C107 C106 0.3(4) . . . . ?
C145 C150 C149 C148 -1.2(5) . . . . ?
C145 C146 C147 C148 -0.5(6) . . . . ?
C61 C56 C57 C58 -1.5(4) . . . . ?
C144 C145 C150 C149 -178.4(3) . . . . ?
C144 C145 C146 C147 179.2(3) . . . . ?
C104 C99 C100 C101 1.4(4) . . . . ?
C129 C124 C125 C126 1.1(4) . . . . ?
C129 C128 C127 C126 0.0(5) . . . . ?
C131 C136 C135 C134 0.1(6) . . . . ?
C131 C132 C133 C134 0.3(6) . . . . ?
C143 Cu2 C76 N009 125.9(6) . . . . ?
C143 Cu2 C76 N00A -40.0(7) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C75 C70 C71 C72 -0.5(4) . . . . ?
C75 C74 C73 C72 0.0(5) . . . . ?
C50 C49 C54 C53 0.7(4) . . . . ?
C58 C59 C60 C61 -1.5(6) . . . . ?
C150 C145 C146 C147 -2.1(5) . . . . ?
C53 C52 C51 C50 1.7(6) . . . . ?
C149 C148 C147 C146 2.3(5) . . . . ?
O4 C164 C163 C165 32.2(6) . . . . ?
C136 C131 C132 C133 -0.9(5) . . . . ?
C136 C135 C134 C133 -0.8(7) . . . . ?
C128 C127 C126 C125 -0.4(5) . . . . ?
C172 C173 C174 O6 26.3(4) . . . . ?
C146 C145 C150 C149 2.9(5) . . . . ?
C173 C172 C171 O6 -3.6(5) . . . . ?
C167 O5 C170 C169 -21.5(4) . . . . ?
C147 C148 C149 C150 -1.5(5) . . . . ?
C174 O6 C171 C172 21.0(5) . . . . ?
C168 C169 C170 O5 34.6(4) . . . . ?
C132 C131 C136 C135 0.7(5) . . . . ?
C132 C133 C134 C135 0.6(7) . . . . ?
C171 O6 C174 C173 -29.7(4) . . . . ?
C171 C172 C173 C174 -14.1(4) . . . . ?
C164 O4 C166 C165 21.1(7) . . . . ?
C161 C160 C159 O3 -22.0(6) . . . . ?
C170 O5 C167 C168 -1.2(4) . . . . ?
C170 C169 C168 C167 -34.3(4) . . . . ?
C162 O3 C159 C160 -0.2(6) . . . . ?
C162 C161 C160 C159 33.9(5) . . . . ?
C160 C161 C162 O3 -35.6(5) . . . . ?
C159 O3 C162 C161 22.7(5) . . . . ?
C163 C165 C166 O4 0.0(7) . . . . ?
C157 C156 C155 O2 35.6(6) . . . . ?
C158 O2 C155 C156 -21.2(7) . . . . ?
C158 C157 C156 C155 -35.1(6) . . . . ?
C156 C157 C158 O2 25.2(7) . . . . ?
C166 O4 C164 C163 -32.7(6) . . . . ?
C166 C165 C163 C164 -18.8(6) . . . . ?
C155 O2 C158 C157 -2.2(7) . . . . ?
C153 C152 C151 O1 -27.3(10) . . . . ?
C152 C153 C154 O1 -25.4(10) . . . . ?
C152 C151 O1 C154 12.3(8) . . . . ?
C151 O1 C154 C153 8.5(8) . . . . ?
C154 C153 C152 C151 31.1(10) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ba104_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345811'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H61 Cu N2 O2'
_chemical_formula_sum            'C77 H61 Cu N2 O2'
_chemical_formula_weight         1109.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   33.633(3)
_cell_length_b                   12.0225(12)
_cell_length_c                   14.4644(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5848.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.9224.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.347
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            99750
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                17012
_reflns_number_total             17342
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 7717 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0322(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         17342
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.034
_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)+(0.0365P)²+0.8858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0654
_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 Ternary CH refined with riding coordinates:
 C47(H47), C62(H62), C13(H13), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C11(H11), C43(H43), C82(H82), C64(H64), C32(H32), C45(H45), C9(H9),
 C34(H34), C25(H25), C33(H33), C68(H68), C70(H70), C22(H22), C31(H31), C40(H40),
  C55(H55), C57(H57), C4(H4), C67(H67), C58(H58), C30(H30), C71(H71), C81(H81),
 C19(H19), C5(H5), C24(H24), C72(H72), C66(H66), C79(H79), C80(H80), C74(H74),
 C49(H49), C65(H65), C36(H36), C23(H23), C59(H59), C52(H52), C56(H56), C78(H78),
  C21(H21), C38(H38), C51(H51), C15(H15), C39(H39), C37(H37), C16(H16),
 C18(H18), C17(H17), C50(H50), C73(H73)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C61(H61A,H61B,H61C)
;
_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 0.37671(2) 0.43339(2) 0.54655(2) 0.01392(4) Uani 1 1 d . . . . .
O60 O 0.24241(3) 0.13701(9) 0.30928(9) 0.0214(2) Uani 1 1 d . . . . .
O26 O 0.50051(3) 0.82342(10) 0.62212(8) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.37134(3) 0.63926(9) 0.43730(8) 0.01106(19) Uani 1 1 d . . . . .
N6 N 0.33316(3) 0.51229(9) 0.38377(8) 0.01119(19) Uani 1 1 d . . . . .
C48 C 0.22314(4) 0.45478(11) 0.52166(9) 0.0148(2) Uani 1 1 d . . . . .
C63 C 0.39508(4) 0.20474(11) 0.33396(10) 0.0131(2) Uani 1 1 d . . . . .
C44 C 0.26729(4) 0.22274(11) 0.32979(10) 0.0148(2) Uani 1 1 d . . . . .
C10 C 0.46724(4) 0.78189(12) 0.58055(10) 0.0154(2) Uani 1 1 d . . . . .
C54 C 0.23466(4) 0.59396(11) 0.39224(10) 0.0148(2) Uani 1 1 d . . . . .
C35 C 0.33072(4) 0.84153(12) 0.58721(10) 0.0155(2) Uani 1 1 d . . . . .
C53 C 0.18400(4) 0.49176(12) 0.52859(9) 0.0169(3) Uani 1 1 d . . . . .
H53 H 0.174896 0.550122 0.489705 0.020 Uiso 1 1 calc R U . . .
C42 C 0.33113(4) 0.31656(11) 0.33291(9) 0.0118(2) Uani 1 1 d . . . . .
C29 C 0.35539(4) 0.71864(12) 0.71835(10) 0.0142(2) Uani 1 1 d . . . . .
C11 C 0.47335(4) 0.73394(12) 0.49369(10) 0.0154(2) Uani 1 1 d . . . . .
H11 H 0.499291 0.733046 0.467683 0.019 Uiso 1 1 calc R U . . .
C43 C 0.30813(4) 0.22269(11) 0.31250(10) 0.0138(2) Uani 1 1 d . . . . .
H43 H 0.320376 0.158585 0.286739 0.017 Uiso 1 1 calc R U . . .
C82 C 0.41026(5) 0.25719(12) 0.87360(11) 0.0199(3) Uani 1 1 d . . . . .
H82 H 0.406405 0.335064 0.880167 0.024 Uiso 1 1 calc R U . . .
C2 C 0.36031(4) 0.53166(11) 0.45157(9) 0.0114(2) Uani 1 1 d . . . . .
C64 C 0.41307(5) 0.18714(12) 0.41956(10) 0.0179(3) Uani 1 1 d . . . . .
H64 H 0.413653 0.245594 0.463738 0.021 Uiso 1 1 calc R U . . .
C32 C 0.35571(5) 0.67490(15) 0.90852(11) 0.0223(3) Uani 1 1 d . . . . .
H32 H 0.355549 0.660225 0.973055 0.027 Uiso 1 1 calc R U . . .
C45 C 0.24926(4) 0.31343(11) 0.37294(10) 0.0158(2) Uani 1 1 d . . . . .
H45 H 0.221686 0.311036 0.387051 0.019 Uiso 1 1 calc R U . . .
C12 C 0.44180(4) 0.68753(11) 0.44498(9) 0.0128(2) Uani 1 1 d . . . . .
C47 C 0.25270(4) 0.50185(11) 0.45094(10) 0.0138(2) Uani 1 1 d . . . . .
H47 H 0.274723 0.536673 0.487260 0.017 Uiso 1 1 calc R U . . .
C76 C 0.39886(5) 0.27663(12) 0.70634(11) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.42927(4) 0.78383(11) 0.62014(10) 0.0151(2) Uani 1 1 d . . . . .
H9 H 0.425439 0.816369 0.679332 0.018 Uiso 1 1 calc R U . . .
C34 C 0.35798(4) 0.80567(12) 0.78172(10) 0.0171(3) Uani 1 1 d . . . . .
H34 H 0.359490 0.880292 0.760403 0.021 Uiso 1 1 calc R U . . .
C62 C 0.37589(4) 0.31726(11) 0.31402(10) 0.0119(2) Uani 1 1 d . . . . .
H62 H 0.387628 0.370358 0.359710 0.014 Uiso 1 1 calc R U . . .
C69 C 0.38639(4) 0.36314(11) 0.21892(10) 0.0143(2) Uani 1 1 d . . . . .
C25 C 0.42747(4) 0.70048(12) 0.19613(10) 0.0178(3) Uani 1 1 d . . . . .
H25 H 0.405663 0.650388 0.199311 0.021 Uiso 1 1 calc R U . . .
C33 C 0.35836(4) 0.78344(13) 0.87655(11) 0.0201(3) Uani 1 1 d . . . . .
H33 H 0.360443 0.843038 0.919405 0.024 Uiso 1 1 calc R U . . .
C77 C 0.40725(4) 0.20840(12) 0.78581(10) 0.0172(3) Uani 1 1 d . . . . .
C68 C 0.39468(4) 0.11745(11) 0.26971(10) 0.0159(2) Uani 1 1 d . . . . .
H68 H 0.383046 0.128466 0.210573 0.019 Uiso 1 1 calc R U . . .
C70 C 0.42647(4) 0.38395(12) 0.19852(10) 0.0175(3) Uani 1 1 d . . . . .
H70 H 0.446394 0.364949 0.242315 0.021 Uiso 1 1 calc R U . . .
C22 C 0.49114(5) 0.84659(13) 0.18512(12) 0.0226(3) Uani 1 1 d . . . . .
H22 H 0.513107 0.896039 0.181255 0.027 Uiso 1 1 calc R U . . .
C7 C 0.40374(4) 0.69095(11) 0.48584(9) 0.0118(2) Uani 1 1 d . . . . .
C31 C 0.35331(5) 0.58761(14) 0.84556(11) 0.0217(3) Uani 1 1 d . . . . .
H31 H 0.351689 0.513079 0.867055 0.026 Uiso 1 1 calc R U . . .
C40 C 0.29061(4) 0.84646(13) 0.61383(11) 0.0196(3) Uani 1 1 d . . . . .
H40 H 0.279584 0.788088 0.649929 0.024 Uiso 1 1 calc R U . . .
C41 C 0.31183(4) 0.40942(10) 0.37077(9) 0.0115(2) Uani 1 1 d . . . . .
C55 C 0.23675(5) 0.70372(13) 0.42408(11) 0.0208(3) Uani 1 1 d . . . . .
H55 H 0.250765 0.719784 0.479518 0.025 Uiso 1 1 calc R U . . .
C57 C 0.19774(5) 0.76741(14) 0.29425(12) 0.0250(3) Uani 1 1 d . . . . .
H57 H 0.184906 0.825765 0.261531 0.030 Uiso 1 1 calc R U . . .
C4 C 0.35132(4) 0.68625(11) 0.36311(10) 0.0139(2) Uani 1 1 d . . . . .
H4 H 0.354003 0.760196 0.340808 0.017 Uiso 1 1 calc R U . . .
C14 C 0.48183(4) 0.54170(12) 0.36054(10) 0.0164(2) Uani 1 1 d . . . . .
C75 C 0.39090(5) 0.33805(13) 0.64198(11) 0.0197(3) Uani 1 1 d . . . . .
C67 C 0.41130(4) 0.01419(12) 0.29208(11) 0.0190(3) Uani 1 1 d . . . . .
H67 H 0.410350 -0.044994 0.248618 0.023 Uiso 1 1 calc R U . . .
C46 C 0.27135(4) 0.40714(11) 0.39540(9) 0.0130(2) Uani 1 1 d . . . . .
C58 C 0.19599(5) 0.65845(14) 0.26159(12) 0.0236(3) Uani 1 1 d . . . . .
H58 H 0.182209 0.642717 0.205764 0.028 Uiso 1 1 calc R U . . .
C13 C 0.44868(4) 0.62896(11) 0.35239(9) 0.0134(2) Uani 1 1 d . . . . .
H13 H 0.423770 0.586206 0.339627 0.016 Uiso 1 1 calc R U . . .
C30 C 0.35326(4) 0.60958(12) 0.75119(11) 0.0178(3) Uani 1 1 d . . . . .
H30 H 0.351773 0.549659 0.708518 0.021 Uiso 1 1 calc R U . . .
C71 C 0.43737(5) 0.43216(12) 0.11477(12) 0.0224(3) Uani 1 1 d . . . . .
H71 H 0.464616 0.446104 0.101869 0.027 Uiso 1 1 calc R U . . .
C81 C 0.41883(5) 0.19303(14) 0.95135(11) 0.0227(3) Uani 1 1 d . . . . .
H81 H 0.420615 0.227021 1.010500 0.027 Uiso 1 1 calc R U . . .
C27 C 0.49744(5) 0.85161(14) 0.71777(11) 0.0218(3) Uani 1 1 d . . . . .
H27A H 0.479056 0.914226 0.725143 0.033 Uiso 1 1 calc R U . . .
H27B H 0.523704 0.872552 0.741379 0.033 Uiso 1 1 calc R U . . .
H27C H 0.487448 0.787377 0.752422 0.033 Uiso 1 1 calc R U . . .
C19 C 0.47878(5) 0.46389(13) 0.43209(12) 0.0223(3) Uani 1 1 d . . . . .
H19 H 0.457769 0.469908 0.475715 0.027 Uiso 1 1 calc R U . . .
C20 C 0.45378(4) 0.70808(11) 0.27062(9) 0.0145(2) Uani 1 1 d . . . . .
C5 C 0.32721(4) 0.60616(11) 0.32868(9) 0.0142(2) Uani 1 1 d . . . . .
H5 H 0.309740 0.612561 0.277338 0.017 Uiso 1 1 calc R U . . .
C24 C 0.43276(5) 0.76537(13) 0.11723(11) 0.0214(3) Uani 1 1 d . . . . .
H24 H 0.414458 0.759818 0.067420 0.026 Uiso 1 1 calc R U . . .
C72 C 0.40855(5) 0.45991(12) 0.05006(13) 0.0251(3) Uani 1 1 d . . . . .
H72 H 0.415978 0.494054 -0.006602 0.030 Uiso 1 1 calc R U . . .
C66 C 0.42919(5) -0.00213(12) 0.37754(12) 0.0213(3) Uani 1 1 d . . . . .
H66 H 0.440630 -0.072118 0.392439 0.026 Uiso 1 1 calc R U . . .
C79 C 0.42157(5) 0.02913(13) 0.85558(12) 0.0244(3) Uani 1 1 d . . . . .
H79 H 0.425523 -0.048758 0.849437 0.029 Uiso 1 1 calc R U . . .
C80 C 0.42478(5) 0.07881(14) 0.94204(12) 0.0241(3) Uani 1 1 d . . . . .
H80 H 0.431027 0.034979 0.994731 0.029 Uiso 1 1 calc R U . . .
C8 C 0.39694(4) 0.73793(11) 0.57270(9) 0.0125(2) Uani 1 1 d . . . . .
C74 C 0.35770(5) 0.38981(14) 0.15294(11) 0.0221(3) Uani 1 1 d . . . . .
H74 H 0.330436 0.375494 0.165377 0.027 Uiso 1 1 calc R U . . .
C49 C 0.23621(5) 0.37056(12) 0.58150(11) 0.0192(3) Uani 1 1 d . . . . .
H49 H 0.263023 0.345942 0.578467 0.023 Uiso 1 1 calc R U . . .
C65 C 0.43026(5) 0.08446(13) 0.44117(12) 0.0221(3) Uani 1 1 d . . . . .
H65 H 0.442697 0.073866 0.499480 0.027 Uiso 1 1 calc R U . . .
C36 C 0.34617(5) 0.92904(13) 0.53557(13) 0.0240(3) Uani 1 1 d . . . . .
H36 H 0.373351 0.927769 0.517768 0.029 Uiso 1 1 calc R U . . .
C23 C 0.46478(5) 0.83823(13) 0.11127(11) 0.0228(3) Uani 1 1 d . . . . .
H23 H 0.468629 0.881894 0.057266 0.027 Uiso 1 1 calc R U . . .
C59 C 0.21427(5) 0.57242(12) 0.31013(11) 0.0195(3) Uani 1 1 d . . . . .
H59 H 0.212857 0.498505 0.287150 0.023 Uiso 1 1 calc R U . . .
C61 C 0.25906(5) 0.04290(13) 0.26309(13) 0.0255(3) Uani 1 1 d . . . . .
H61A H 0.271053 0.066755 0.204611 0.038 Uiso 1 1 calc R U . . .
H61B H 0.238067 -0.011600 0.250622 0.038 Uiso 1 1 calc R U . . .
H61C H 0.279482 0.008986 0.302342 0.038 Uiso 1 1 calc R U . . .
C52 C 0.15803(5) 0.44329(14) 0.59261(11) 0.0217(3) Uani 1 1 d . . . . .
H52 H 0.131366 0.468857 0.596835 0.026 Uiso 1 1 calc R U . . .
C56 C 0.21851(5) 0.78967(13) 0.37540(13) 0.0253(3) Uani 1 1 d . . . . .
H56 H 0.220261 0.863847 0.397675 0.030 Uiso 1 1 calc R U . . .
C78 C 0.41258(5) 0.09296(13) 0.77776(11) 0.0209(3) Uani 1 1 d . . . . .
H78 H 0.410055 0.058170 0.719081 0.025 Uiso 1 1 calc R U . . .
C21 C 0.48561(5) 0.78318(12) 0.26455(11) 0.0187(3) Uani 1 1 d . . . . .
H21 H 0.503489 0.790774 0.314998 0.022 Uiso 1 1 calc R U . . .
C38 C 0.28249(5) 1.02214(15) 0.53505(13) 0.0296(3) Uani 1 1 d . . . . .
H38 H 0.266145 1.082652 0.516632 0.035 Uiso 1 1 calc R U . . .
C51 C 0.17099(5) 0.35815(15) 0.64990(11) 0.0251(3) Uani 1 1 d . . . . .
H51 H 0.153068 0.324228 0.692119 0.030 Uiso 1 1 calc R U . . .
C28 C 0.35504(4) 0.73880(11) 0.61403(9) 0.0133(2) Uani 1 1 d . . . . .
H28 H 0.340900 0.673685 0.586293 0.016 Uiso 1 1 calc R U . . .
C15 C 0.51285(5) 0.53186(14) 0.29748(12) 0.0223(3) Uani 1 1 d . . . . .
H15 H 0.515249 0.583981 0.248432 0.027 Uiso 1 1 calc R U . . .
C39 C 0.26680(5) 0.93594(14) 0.58791(13) 0.0258(3) Uani 1 1 d . . . . .
H39 H 0.239713 0.938172 0.606412 0.031 Uiso 1 1 calc R U . . .
C37 C 0.32225(6) 1.01885(16) 0.50950(14) 0.0314(4) Uani 1 1 d . . . . .
H37 H 0.333259 1.077878 0.474136 0.038 Uiso 1 1 calc R U . . .
C16 C 0.54057(5) 0.44556(15) 0.30589(15) 0.0300(4) Uani 1 1 d . . . . .
H16 H 0.561725 0.439578 0.262662 0.036 Uiso 1 1 calc R U . . .
C18 C 0.50630(6) 0.37750(14) 0.44003(15) 0.0306(4) Uani 1 1 d . . . . .
H18 H 0.503838 0.324651 0.488524 0.037 Uiso 1 1 calc R U . . .
C17 C 0.53729(5) 0.36889(15) 0.37691(16) 0.0335(4) Uani 1 1 d . . . . .
H17 H 0.556191 0.310548 0.382473 0.040 Uiso 1 1 calc R U . . .
C50 C 0.21035(5) 0.32252(14) 0.64537(11) 0.0241(3) Uani 1 1 d . . . . .
H50 H 0.219546 0.265673 0.685672 0.029 Uiso 1 1 calc R U . . .
C73 C 0.36879(6) 0.43755(15) 0.06847(12) 0.0282(4) Uani 1 1 d . . . . .
H73 H 0.349077 0.454696 0.023640 0.034 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 C2 1.8940(13) . ?
Cu1 C75 1.8566(15) . ?
O60 C44 1.3604(16) . ?
O60 C61 1.4282(18) . ?
O26 C10 1.3648(16) . ?
O26 C27 1.4282(19) . ?
N3 C2 1.3616(16) . ?
N3 C7 1.4375(16) . ?
N3 C4 1.3872(17) . ?
N6 C2 1.3601(17) . ?
N6 C41 1.4420(16) . ?
N6 C5 1.3960(17) . ?
C48 C53 1.393(2) . ?
C48 C47 1.5345(19) . ?
C48 C49 1.403(2) . ?
C63 C64 1.394(2) . ?
C63 C62 1.5263(18) . ?
C63 C68 1.4018(19) . ?
C44 C43 1.3960(18) . ?
C44 C45 1.3951(19) . ?
C10 C11 1.3976(19) . ?
C10 C9 1.4000(19) . ?
C54 C47 1.5215(19) . ?
C54 C55 1.399(2) . ?
C54 C59 1.396(2) . ?
C35 C40 1.4043(19) . ?
C35 C36 1.391(2) . ?
C35 C28 1.5314(19) . ?
C53 H53 0.9500 . ?
C53 C52 1.400(2) . ?
C42 C43 1.3998(18) . ?
C42 C62 1.5300(17) . ?
C42 C41 1.4026(18) . ?
C29 C34 1.3937(19) . ?
C29 C30 1.396(2) . ?
C29 C28 1.5283(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3907(19) . ?
C43 H43 0.9500 . ?
C82 H82 0.9500 . ?
C82 C77 1.402(2) . ?
C82 C81 1.394(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C32 C31 1.392(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.3881(18) . ?
C12 C7 1.4103(18) . ?
C12 C13 1.5307(19) . ?
C47 H47 1.0000 . ?
C47 C46 1.5283(18) . ?
C76 C77 1.440(2) . ?
C76 C75 1.218(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.3991(18) . ?
C34 H34 0.9500 . ?
C34 C33 1.398(2) . ?
C62 H62 1.0000 . ?
C62 C69 1.5236(19) . ?
C69 C70 1.4025(19) . ?
C69 C74 1.395(2) . ?
C25 H25 0.9500 . ?
C25 C20 1.397(2) . ?
C25 C24 1.394(2) . ?
C33 H33 0.9500 . ?
C77 C78 1.404(2) . ?
C68 H68 0.9500 . ?
C68 C67 1.399(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.392(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(2) . ?
C22 C21 1.391(2) . ?
C7 C8 1.3964(18) . ?
C31 H31 0.9500 . ?
C31 C30 1.390(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(2) . ?
C41 C46 1.4076(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(2) . ?
C57 C56 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.3538(19) . ?
C14 C13 1.5355(19) . ?
C14 C19 1.399(2) . ?
C14 C15 1.391(2) . ?
C67 H67 0.9500 . ?
C67 C66 1.389(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(2) . ?
C13 H13 1.0000 . ?
C13 C20 1.5275(19) . ?
C30 H30 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.388(3) . ?
C81 H81 0.9500 . ?
C81 C80 1.394(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.396(2) . ?
C20 C21 1.403(2) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.391(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.390(3) . ?
C79 C78 1.396(2) . ?
C80 H80 0.9500 . ?
C8 C28 1.5309(18) . ?
C74 H74 0.9500 . ?
C74 C73 1.400(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(2) . ?
C65 H65 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.398(2) . ?
C23 H23 0.9500 . ?
C59 H59 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.387(2) . ?
C56 H56 0.9500 . ?
C78 H78 0.9500 . ?
C21 H21 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.392(3) . ?
C38 C37 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.393(2) . ?
C28 H28 1.0000 . ?
C15 H15 0.9500 . ?
C15 C16 1.400(2) . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
C17 H17 0.9500 . ?
C50 H50 0.9500 . ?
C73 H73 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
C75 Cu1 C2 177.75(6) . . ?
C44 O60 C61 117.46(12) . . ?
C10 O26 C27 117.02(12) . . ?
C2 N3 C7 122.90(11) . . ?
C2 N3 C4 111.83(11) . . ?
C4 N3 C7 124.74(11) . . ?
C2 N6 C41 125.09(11) . . ?
C2 N6 C5 111.68(11) . . ?
C5 N6 C41 123.20(11) . . ?
C53 C48 C47 122.85(13) . . ?
C53 C48 C49 118.82(13) . . ?
C49 C48 C47 118.33(13) . . ?
C64 C63 C62 119.06(12) . . ?
C64 C63 C68 118.63(13) . . ?
C68 C63 C62 122.30(12) . . ?
O60 C44 C43 124.46(12) . . ?
O60 C44 C45 114.98(12) . . ?
C45 C44 C43 120.55(12) . . ?
O26 C10 C11 115.24(12) . . ?
O26 C10 C9 124.17(13) . . ?
C11 C10 C9 120.59(12) . . ?
C55 C54 C47 118.85(13) . . ?
C59 C54 C47 122.40(12) . . ?
C59 C54 C55 118.67(14) . . ?
C40 C35 C28 118.53(13) . . ?
C36 C35 C40 118.31(14) . . ?
C36 C35 C28 123.14(13) . . ?
C48 C53 H53 119.9 . . ?
C48 C53 C52 120.29(14) . . ?
C52 C53 H53 119.9 . . ?
C43 C42 C62 120.70(12) . . ?
C43 C42 C41 117.93(12) . . ?
C41 C42 C62 121.37(11) . . ?
C34 C29 C30 118.97(13) . . ?
C34 C29 C28 122.06(13) . . ?
C30 C29 C28 118.97(13) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.57(13) . . ?
C12 C11 H11 119.7 . . ?
C44 C43 C42 120.37(12) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C77 120.94(14) . . ?
N3 C2 Cu1 128.55(10) . . ?
N6 C2 Cu1 127.72(10) . . ?
N6 C2 N3 103.67(11) . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.78(14) . . ?
C65 C64 H64 119.6 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.66(14) . . ?
C31 C32 H32 120.2 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.41(13) . . ?
C46 C45 H45 119.8 . . ?
C11 C12 C7 117.94(12) . . ?
C11 C12 C13 120.82(12) . . ?
C7 C12 C13 121.15(12) . . ?
C48 C47 H47 106.5 . . ?
C54 C47 C48 112.46(11) . . ?
C54 C47 H47 106.5 . . ?
C54 C47 C46 114.37(11) . . ?
C46 C47 C48 109.97(11) . . ?
C46 C47 H47 106.5 . . ?
C75 C76 C77 176.83(16) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.11(12) . . ?
C8 C9 H9 119.9 . . ?
C29 C34 H34 119.9 . . ?
C29 C34 C33 120.16(14) . . ?
C33 C34 H34 119.9 . . ?
C63 C62 C42 112.18(11) . . ?
C63 C62 H62 105.9 . . ?
C42 C62 H62 105.9 . . ?
C69 C62 C63 113.16(11) . . ?
C69 C62 C42 113.03(11) . . ?
C69 C62 H62 105.9 . . ?
C70 C69 C62 118.52(12) . . ?
C74 C69 C62 122.73(12) . . ?
C74 C69 C70 118.69(13) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C20 120.92(14) . . ?
C32 C33 C34 120.43(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C82 C77 C76 119.92(13) . . ?
C82 C77 C78 118.64(13) . . ?
C78 C77 C76 121.45(14) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.47(14) . . ?
C67 C68 H68 119.8 . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.70(14) . . ?
C71 C70 H70 119.6 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.60(15) . . ?
C12 C7 N3 118.07(12) . . ?
C8 C7 N3 119.35(11) . . ?
C8 C7 C12 122.51(12) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.94(15) . . ?
C30 C31 H31 120.0 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.74(15) . . ?
C39 C40 H40 119.6 . . ?
C42 C41 N6 120.22(11) . . ?
C42 C41 C46 122.06(12) . . ?
C46 C41 N6 117.70(11) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.74(15) . . ?
C56 C55 H55 119.6 . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.20(15) . . ?
N3 C4 H4 126.7 . . ?
C5 C4 N3 106.60(11) . . ?
C5 C4 H4 126.7 . . ?
C19 C14 C13 117.41(13) . . ?
C15 C14 C13 123.54(14) . . ?
C15 C14 C19 118.91(14) . . ?
C76 C75 Cu1 177.47(14) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.28(14) . . ?
C66 C67 H67 119.9 . . ?
C45 C46 C47 120.53(12) . . ?
C45 C46 C41 118.32(12) . . ?
C41 C46 C47 121.04(11) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.55(15) . . ?
C59 C58 H58 119.7 . . ?
C12 C13 C14 110.91(11) . . ?
C12 C13 H13 105.7 . . ?
C14 C13 H13 105.7 . . ?
C20 C13 C12 114.08(11) . . ?
C20 C13 C14 113.79(11) . . ?
C20 C13 H13 105.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.82(14) . . ?
C31 C30 H30 119.6 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.20(15) . . ?
C72 C71 H71 119.9 . . ?
C82 C81 H81 120.1 . . ?
C82 C81 C80 119.79(16) . . ?
C80 C81 H81 120.1 . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.64(17) . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C13 119.02(13) . . ?
C25 C20 C21 118.50(13) . . ?
C21 C20 C13 122.33(13) . . ?
N6 C5 H5 126.9 . . ?
C4 C5 N6 106.21(12) . . ?
C4 C5 H5 126.9 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.14(14) . . ?
C23 C24 H24 119.9 . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.74(15) . . ?
C73 C72 H72 120.1 . . ?
C67 C66 H66 120.2 . . ?
C67 C66 C65 119.66(14) . . ?
C65 C66 H66 120.2 . . ?
C80 C79 H79 119.8 . . ?
C80 C79 C78 120.42(15) . . ?
C78 C79 H79 119.8 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 119.93(15) . . ?
C79 C80 H80 120.0 . . ?
C9 C8 C28 121.40(12) . . ?
C7 C8 C9 118.27(12) . . ?
C7 C8 C28 120.33(11) . . ?
C69 C74 H74 119.8 . . ?
C69 C74 C73 120.46(15) . . ?
C73 C74 H74 119.8 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.83(14) . . ?
C50 C49 H49 119.6 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.16(15) . . ?
C66 C65 H65 119.9 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.93(15) . . ?
C37 C36 H36 119.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.41(15) . . ?
C24 C23 H23 120.3 . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.53(14) . . ?
C58 C59 H59 119.7 . . ?
O60 C61 H61A 109.5 . . ?
O60 C61 H61B 109.5 . . ?
O60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.41(15) . . ?
C51 C52 H52 119.8 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.31(15) . . ?
C57 C56 H56 119.8 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.28(15) . . ?
C79 C78 H78 119.9 . . ?
C22 C21 C20 120.41(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.36(15) . . ?
C52 C51 H51 120.1 . . ?
C52 C51 C50 119.83(15) . . ?
C50 C51 H51 120.1 . . ?
C35 C28 H28 106.0 . . ?
C29 C28 C35 112.47(11) . . ?
C29 C28 C8 112.18(11) . . ?
C29 C28 H28 106.0 . . ?
C8 C28 C35 113.47(11) . . ?
C8 C28 H28 106.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.36(17) . . ?
C16 C15 H15 119.8 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.35(16) . . ?
C38 C39 H39 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.30(16) . . ?
C38 C37 H37 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.32(17) . . ?
C17 C16 H16 119.8 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.92(18) . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C18 119.84(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.79(15) . . ?
C51 C50 H50 120.1 . . ?
C72 C73 C74 120.19(17) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 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
O60 C44 C43 C42 177.62(14) . . . . ?
O60 C44 C45 C46 -178.50(13) . . . . ?
O26 C10 C11 C12 179.20(13) . . . . ?
O26 C10 C9 C8 -179.21(13) . . . . ?
N3 C7 C8 C9 177.51(12) . . . . ?
N3 C7 C8 C28 -2.58(18) . . . . ?
N3 C4 C5 N6 0.35(15) . . . . ?
N6 C41 C46 C45 172.27(12) . . . . ?
N6 C41 C46 C47 -11.64(19) . . . . ?
C48 C53 C52 C51 0.1(2) . . . . ?
C48 C47 C46 C45 34.95(17) . . . . ?
C48 C47 C46 C41 -141.05(13) . . . . ?
C48 C49 C50 C51 0.2(2) . . . . ?
C63 C64 C65 C66 -0.8(2) . . . . ?
C63 C62 C69 C70 -60.61(16) . . . . ?
C63 C62 C69 C74 122.27(15) . . . . ?
C63 C68 C67 C66 -1.4(2) . . . . ?
C44 C45 C46 C47 -174.04(13) . . . . ?
C44 C45 C46 C41 2.1(2) . . . . ?
C10 C11 C12 C7 0.2(2) . . . . ?
C10 C11 C12 C13 -176.46(12) . . . . ?
C10 C9 C8 C7 0.0(2) . . . . ?
C10 C9 C8 C28 -179.95(13) . . . . ?
C54 C47 C46 C45 -92.70(15) . . . . ?
C54 C47 C46 C41 91.29(15) . . . . ?
C54 C55 C56 C57 0.3(3) . . . . ?
C35 C40 C39 C38 0.0(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C53 C48 C47 C54 1.43(18) . . . . ?
C53 C48 C47 C46 -127.28(14) . . . . ?
C53 C48 C49 C50 1.6(2) . . . . ?
C53 C52 C51 C50 1.6(2) . . . . ?
C42 C62 C69 C70 170.48(12) . . . . ?
C42 C62 C69 C74 -6.64(19) . . . . ?
C42 C41 C46 C45 -6.4(2) . . . . ?
C42 C41 C46 C47 169.73(13) . . . . ?
C29 C34 C33 C32 -0.7(2) . . . . ?
C11 C10 C9 C8 -0.2(2) . . . . ?
C11 C12 C7 N3 -177.65(12) . . . . ?
C11 C12 C7 C8 -0.6(2) . . . . ?
C11 C12 C13 C14 51.28(17) . . . . ?
C11 C12 C13 C20 -78.78(16) . . . . ?
C43 C44 C45 C46 3.0(2) . . . . ?
C43 C42 C62 C63 -37.25(17) . . . . ?
C43 C42 C62 C69 92.16(15) . . . . ?
C43 C42 C41 N6 -173.25(12) . . . . ?
C43 C42 C41 C46 5.3(2) . . . . ?
C82 C77 C78 C79 -1.4(2) . . . . ?
C82 C81 C80 C79 -0.9(3) . . . . ?
C2 N3 C7 C12 92.13(16) . . . . ?
C2 N3 C7 C8 -85.06(16) . . . . ?
C2 N3 C4 C5 -0.61(16) . . . . ?
C2 N6 C41 C42 -75.07(17) . . . . ?
C2 N6 C41 C46 106.28(15) . . . . ?
C2 N6 C5 C4 0.01(16) . . . . ?
C64 C63 C62 C42 -95.97(15) . . . . ?
C64 C63 C62 C69 134.68(13) . . . . ?
C64 C63 C68 C67 1.3(2) . . . . ?
C32 C31 C30 C29 -0.4(2) . . . . ?
C45 C44 C43 C42 -4.1(2) . . . . ?
C12 C7 C8 C9 0.45(19) . . . . ?
C12 C7 C8 C28 -179.64(12) . . . . ?
C12 C13 C20 C25 -120.99(13) . . . . ?
C12 C13 C20 C21 63.50(17) . . . . ?
C47 C48 C53 C52 178.03(13) . . . . ?
C47 C48 C49 C50 -178.18(13) . . . . ?
C47 C54 C55 C56 -176.04(14) . . . . ?
C47 C54 C59 C58 175.81(14) . . . . ?
C76 C77 C78 C79 178.55(15) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C9 C8 C28 C35 91.01(15) . . . . ?
C9 C8 C28 C29 -37.81(17) . . . . ?
C34 C29 C30 C31 0.7(2) . . . . ?
C34 C29 C28 C35 -39.04(18) . . . . ?
C34 C29 C28 C8 90.30(15) . . . . ?
C62 C63 C64 C65 178.69(13) . . . . ?
C62 C63 C68 C67 -177.56(13) . . . . ?
C62 C42 C43 C44 -179.90(13) . . . . ?
C62 C42 C41 N6 6.57(19) . . . . ?
C62 C42 C41 C46 -174.83(12) . . . . ?
C62 C69 C70 C71 -176.07(13) . . . . ?
C62 C69 C74 C73 176.42(14) . . . . ?
C69 C70 C71 C72 -0.2(2) . . . . ?
C69 C74 C73 C72 -0.7(3) . . . . ?
C25 C20 C21 C22 -1.4(2) . . . . ?
C25 C24 C23 C22 -0.7(2) . . . . ?
C33 C32 C31 C30 -0.5(2) . . . . ?
C77 C82 C81 C80 0.4(2) . . . . ?
C68 C63 C64 C65 -0.2(2) . . . . ?
C68 C63 C62 C42 82.89(16) . . . . ?
C68 C63 C62 C69 -46.45(17) . . . . ?
C68 C67 C66 C65 0.5(2) . . . . ?
C70 C69 C74 C73 -0.7(2) . . . . ?
C70 C71 C72 C73 -1.2(2) . . . . ?
C7 N3 C2 Cu1 11.24(19) . . . . ?
C7 N3 C2 N6 -171.45(11) . . . . ?
C7 N3 C4 C5 171.26(12) . . . . ?
C7 C12 C13 C14 -125.31(13) . . . . ?
C7 C12 C13 C20 104.62(14) . . . . ?
C7 C8 C28 C35 -88.90(15) . . . . ?
C7 C8 C28 C29 142.29(12) . . . . ?
C31 C32 C33 C34 1.0(2) . . . . ?
C40 C35 C36 C37 -1.0(3) . . . . ?
C40 C35 C28 C29 -57.25(17) . . . . ?
C40 C35 C28 C8 174.08(12) . . . . ?
C41 N6 C2 Cu1 -1.16(19) . . . . ?
C41 N6 C2 N3 -178.51(11) . . . . ?
C41 N6 C5 C4 178.19(12) . . . . ?
C41 C42 C43 C44 -0.1(2) . . . . ?
C41 C42 C62 C63 142.92(13) . . . . ?
C41 C42 C62 C69 -87.66(15) . . . . ?
C55 C54 C47 C48 88.34(15) . . . . ?
C55 C54 C47 C46 -145.28(13) . . . . ?
C55 C54 C59 C58 -0.8(2) . . . . ?
C57 C58 C59 C54 0.0(2) . . . . ?
C4 N3 C2 Cu1 -176.72(10) . . . . ?
C4 N3 C2 N6 0.59(14) . . . . ?
C4 N3 C7 C12 -78.88(17) . . . . ?
C4 N3 C7 C8 103.93(15) . . . . ?
C14 C13 C20 C25 110.39(14) . . . . ?
C14 C13 C20 C21 -65.12(17) . . . . ?
C14 C19 C18 C17 0.6(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C67 C66 C65 C64 0.6(2) . . . . ?
C58 C57 C56 C55 -1.1(3) . . . . ?
C13 C12 C7 N3 -0.96(18) . . . . ?
C13 C12 C7 C8 176.14(12) . . . . ?
C13 C14 C19 C18 175.59(14) . . . . ?
C13 C14 C15 C16 -175.71(14) . . . . ?
C13 C20 C21 C22 174.15(13) . . . . ?
C30 C29 C34 C33 -0.1(2) . . . . ?
C30 C29 C28 C35 141.32(13) . . . . ?
C30 C29 C28 C8 -89.35(15) . . . . ?
C71 C72 C73 C74 1.6(3) . . . . ?
C81 C82 C77 C76 -179.22(15) . . . . ?
C81 C82 C77 C78 0.8(2) . . . . ?
C27 O26 C10 C11 -167.18(13) . . . . ?
C27 O26 C10 C9 11.8(2) . . . . ?
C19 C14 C13 C12 51.59(16) . . . . ?
C19 C14 C13 C20 -178.19(13) . . . . ?
C19 C14 C15 C16 -0.2(2) . . . . ?
C19 C18 C17 C16 -0.5(3) . . . . ?
C20 C25 C24 C23 0.7(2) . . . . ?
C5 N6 C2 Cu1 176.98(10) . . . . ?
C5 N6 C2 N3 -0.36(14) . . . . ?
C5 N6 C41 C42 106.99(15) . . . . ?
C5 N6 C41 C46 -71.66(17) . . . . ?
C24 C25 C20 C13 -175.28(13) . . . . ?
C24 C25 C20 C21 0.4(2) . . . . ?
C80 C79 C78 C77 0.9(3) . . . . ?
C74 C69 C70 C71 1.2(2) . . . . ?
C49 C48 C53 C52 -1.7(2) . . . . ?
C49 C48 C47 C54 -178.85(12) . . . . ?
C49 C48 C47 C46 52.44(16) . . . . ?
C36 C35 C40 C39 1.0(2) . . . . ?
C36 C35 C28 C29 124.50(15) . . . . ?
C36 C35 C28 C8 -4.2(2) . . . . ?
C23 C22 C21 C20 1.3(2) . . . . ?
C59 C54 C47 C48 -88.24(16) . . . . ?
C59 C54 C47 C46 38.13(18) . . . . ?
C59 C54 C55 C56 0.7(2) . . . . ?
C61 O60 C44 C43 -3.0(2) . . . . ?
C61 O60 C44 C45 178.59(14) . . . . ?
C52 C51 C50 C49 -1.8(2) . . . . ?
C56 C57 C58 C59 1.0(3) . . . . ?
C78 C79 C80 C81 0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C28 C35 C40 C39 -177.37(14) . . . . ?
C28 C35 C36 C37 177.24(16) . . . . ?
C28 C29 C34 C33 -179.75(13) . . . . ?
C28 C29 C30 C31 -179.69(13) . . . . ?
C15 C14 C13 C12 -132.81(14) . . . . ?
C15 C14 C13 C20 -2.59(19) . . . . ?
C15 C14 C19 C18 -0.2(2) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C39 C38 C37 C36 0.9(3) . . . . ?
C37 C38 C39 C40 -0.9(3) . . . . ?



# start Validation Reply Form
_vrf_PLAT987_ba104_final_a       
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: No twin found.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ba103_final2_a
_database_code_depnum_ccdc_archive 'CCDC 2345810'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H69 Cu F2 N2 O3'
_chemical_formula_sum            'C90 H69 Cu F2 N2 O3'
_chemical_formula_weight         1328.01
_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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   17.6667(15)
_cell_length_b                   23.566(2)
_cell_length_c                   34.121(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14205(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1354 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.7838.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            209088
_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         28.349
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14176
_reflns_number_total             17721
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         17721
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+14.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1129
_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. Restrained distances
 O4-C40 \\sim O3-C40
 with sigma of 0.02
 O4-C57 \\sim O3-C56
 with sigma of 0.02
 C57-H57A \\sim C56-H56A
 with sigma of 0.02
 C57-H57B \\sim C56-H56B
 with sigma of 0.02
 C57-H57C \\sim C56-H56C
 with sigma of 0.02
 O4-H57A \\sim O3-H56A
 with sigma of 0.04
 O4-H57B \\sim O3-H56B
 with sigma of 0.04
 O4-H57C \\sim O3-H56C
 with sigma of 0.04
 C40-C57 \\sim C40-C56
 with sigma of 0.04
 H57A-H57B \\sim H56A-H56B
 with sigma of 0.04
 H57A-H57C \\sim H56A-H56C
 with sigma of 0.04
 H57B-H57C \\sim H56B-H56C
 with sigma of 0.04
 C84-C85 \\sim C84-C92
 with sigma of 0.02
 C85-C86 \\sim C92-C93
 with sigma of 0.02
 C86-C87 \\sim C93-C98
 with sigma of 0.02
 C86-C91 \\sim C93-C94
 with sigma of 0.02
 C87-C88 \\sim C98-C97
 with sigma of 0.02
 C89-C88 \\sim C96-C97
 with sigma of 0.02
 C89-C90 \\sim C96-C95
 with sigma of 0.02
 C90-C91 \\sim C95-C94
 with sigma of 0.02
 C84-C86 \\sim C84-C93
 with sigma of 0.04
 C85-C87 \\sim C92-C98
 with sigma of 0.04
 C85-C91 \\sim C92-C94
 with sigma of 0.04
 C86-C88 \\sim C93-C97
 with sigma of 0.04
 C86-C90 \\sim C93-C95
 with sigma of 0.04
 C87-C89 \\sim C98-C96
 with sigma of 0.04
 C87-C91 \\sim C98-C94
 with sigma of 0.04
 C89-C91 \\sim C96-C94
 with sigma of 0.04
 C88-C90 \\sim C97-C95
 with sigma of 0.04
3. Others
 Sof(O3)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(1)
 Sof(O4)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(1)
 Sof(C92)=Sof(C93)=Sof(C98)=Sof(H98)=Sof(C97)=Sof(H97)=Sof(C96)=Sof(H96)=
 Sof(C95)=Sof(H95)=Sof(C94)=Sof(H94)=1-FVAR(2)
 Sof(C85)=Sof(C86)=Sof(C87)=Sof(H87)=Sof(C89)=Sof(H89)=Sof(C88)=Sof(H88)=
 Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C24(H24), C58(H58), C43(H43), C10(H10)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C8(H8), C6(H6), C70(H70), C26(H26), C67(H67), C32(H32),
 C66(H66), C36(H36), C34(H34), C18(H18), C83(H83), C35(H35), C39(H39), C33(H33),
  C12(H12), C22(H22), C73(H73), C16(H16), C64(H64), C69(H69), C41(H41),
 C77(H77), C68(H68), C27(H27), C79(H79), C60(H60), C15(H15), C29(H29), C62(H62),
  C63(H63), C74(H74), C82(H82), C28(H28), C51(H51), C30(H30), C13(H13),
 C14(H14), C45(H45), C61(H61), C76(H76), C49(H49), C80(H80), C55(H55), C21(H21),
  C19(H19), C53(H53), C20(H20), C46(H46), C47(H47), C52(H52), C54(H54),
 C48(H48), C87(H87), C89(H89), C88(H88), C90(H90), C91(H91), C98(H98), C97(H97),
  C96(H96), C95(H95), C94(H94)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55187(2) 0.34461(2) 0.61009(2) 0.01838(6) Uani 1 1 d . . . . .
O2 O 0.40231(8) 0.49971(5) 0.46430(4) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.62622(8) 0.39318(6) 0.62287(4) 0.0290(3) Uani 1 1 d . . . . .
F1 F 0.95420(8) 0.48043(6) 0.59137(5) 0.0492(4) Uani 1 1 d . . . . .
N3 N 0.44417(8) 0.25214(6) 0.60813(4) 0.0162(3) Uani 1 1 d . . . . .
F2 F 0.74857(10) 0.16177(6) 0.69272(5) 0.0531(4) Uani 1 1 d . . . . .
N6 N 0.41686(8) 0.31651(6) 0.56622(4) 0.0156(3) Uani 1 1 d . . . . .
O4 O 0.5882(4) 0.1182(2) 0.71942(15) 0.0316(11) Uani 0.631(6) 1 d D . P A 1
C1 C 0.46944(10) 0.30270(7) 0.59375(5) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.42008(10) 0.36584(7) 0.54120(5) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.37782(10) 0.23520(7) 0.58999(5) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.349888 0.201593 0.595200 0.022 Uiso 1 1 calc R U . . .
C7 C 0.41339(10) 0.45539(7) 0.48917(5) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.36050(10) 0.27565(7) 0.56350(5) 0.0193(3) Uani 1 1 d . . . . .
H2 H 0.318121 0.276087 0.546368 0.023 Uiso 1 1 calc R U . . .
C8 C 0.37319(11) 0.45781(8) 0.52431(5) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.342781 0.490060 0.529901 0.025 Uiso 1 1 calc R U . . .
C5 C 0.46335(10) 0.36370(7) 0.50699(5) 0.0162(3) Uani 1 1 d . . . . .
C37 C 0.48570(10) 0.21812(7) 0.63589(5) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.37701(10) 0.41373(7) 0.55124(5) 0.0183(3) Uani 1 1 d . . . . .
C65 C 0.61867(10) 0.15766(8) 0.56466(5) 0.0213(4) Uani 1 1 d . . . . .
C42 C 0.47760(10) 0.22961(8) 0.67593(5) 0.0207(4) Uani 1 1 d . . . . .
C24 C 0.50934(10) 0.31103(7) 0.49615(5) 0.0175(3) Uani 1 1 d . . . . .
H24 H 0.514174 0.288055 0.520665 0.021 Uiso 1 1 calc R U . . .
C31 C 0.59022(10) 0.32554(7) 0.48316(5) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.46097(10) 0.40979(7) 0.48141(5) 0.0183(3) Uani 1 1 d . . . . .
H6 H 0.491927 0.410029 0.458647 0.022 Uiso 1 1 calc R U . . .
C38 C 0.53027(10) 0.17401(8) 0.62184(5) 0.0199(4) Uani 1 1 d . . . . .
C59 C 0.48625(10) 0.11370(8) 0.56443(6) 0.0214(4) Uani 1 1 d . . . . .
C70 C 0.65598(11) 0.20548(8) 0.55055(5) 0.0235(4) Uani 1 1 d . . . . .
H70 H 0.629370 0.240381 0.548467 0.028 Uiso 1 1 calc R U . . .
C25 C 0.46628(10) 0.27432(8) 0.46692(5) 0.0194(3) Uani 1 1 d . . . . .
C17 C 0.36343(11) 0.47133(8) 0.61235(5) 0.0218(4) Uani 1 1 d . . . . .
C44 C 0.34268(11) 0.26060(9) 0.68440(5) 0.0248(4) Uani 1 1 d . . . . .
C26 C 0.44091(11) 0.22086(8) 0.47784(6) 0.0243(4) Uani 1 1 d . . . . .
H26 H 0.449993 0.207731 0.503743 0.029 Uiso 1 1 calc R U . . .
C58 C 0.53685(10) 0.16261(7) 0.57797(5) 0.0195(4) Uani 1 1 d . . . . .
H58 H 0.516502 0.197304 0.564790 0.023 Uiso 1 1 calc R U . . .
C43 C 0.42567(11) 0.27720(8) 0.68950(5) 0.0220(4) Uani 1 1 d . . . . .
H43 H 0.435002 0.310127 0.671653 0.026 Uiso 1 1 calc R U . . .
C78 C 0.69665(11) 0.32685(8) 0.66409(6) 0.0226(4) Uani 1 1 d . . . . .
C67 C 0.73445(12) 0.10411(9) 0.55589(6) 0.0307(4) Uani 1 1 d . . . . .
H67 H 0.761287 0.069274 0.557679 0.037 Uiso 1 1 calc R U . . .
C32 C 0.62593(11) 0.29597(8) 0.45314(6) 0.0232(4) Uani 1 1 d . . . . .
H32 H 0.598965 0.267463 0.439258 0.028 Uiso 1 1 calc R U . . .
C66 C 0.65875(11) 0.10669(9) 0.56678(6) 0.0274(4) Uani 1 1 d . . . . .
H66 H 0.633955 0.073368 0.575765 0.033 Uiso 1 1 calc R U . . .
C71 C 0.68178(11) 0.38870(8) 0.65154(5) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.25142(11) 0.40986(8) 0.58901(5) 0.0218(4) Uani 1 1 d . . . . .
C10 C 0.33734(10) 0.41794(8) 0.59101(5) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.356890 0.385371 0.606842 0.024 Uiso 1 1 calc R U . . .
C36 C 0.63152(11) 0.36675(8) 0.50333(6) 0.0245(4) Uani 1 1 d . . . . .
H36 H 0.608208 0.387274 0.524034 0.029 Uiso 1 1 calc R U . . .
C23 C 0.43968(12) 0.49719(8) 0.42703(6) 0.0262(4) Uani 1 1 d . . . . .
H23A H 0.424611 0.529919 0.411122 0.039 Uiso 1 1 calc R U . . .
H23B H 0.425353 0.462101 0.413514 0.039 Uiso 1 1 calc R U . . .
H23C H 0.494622 0.497818 0.430977 0.039 Uiso 1 1 calc R U . . .
C34 C 0.74123(11) 0.34873(9) 0.46335(6) 0.0277(4) Uani 1 1 d . . . . .
H34 H 0.792312 0.356680 0.456609 0.033 Uiso 1 1 calc R U . . .
C18 C 0.33394(12) 0.52499(8) 0.60405(6) 0.0260(4) Uani 1 1 d . . . . .
H18 H 0.292898 0.528581 0.586234 0.031 Uiso 1 1 calc R U . . .
C72 C 0.75643(11) 0.41362(8) 0.63540(6) 0.0236(4) Uani 1 1 d . . . . .
C83 C 0.71175(12) 0.28693(9) 0.63506(6) 0.0277(4) Uani 1 1 d . . . . .
H83 H 0.710276 0.298118 0.608323 0.033 Uiso 1 1 calc R U . . .
C35 C 0.70588(12) 0.37804(9) 0.49354(6) 0.0291(4) Uani 1 1 d . . . . .
H35 H 0.733148 0.406177 0.507617 0.035 Uiso 1 1 calc R U . . .
C39 C 0.56694(11) 0.13932(8) 0.64903(6) 0.0255(4) Uani 1 1 d . . . . .
H39 H 0.597613 0.108757 0.640229 0.031 Uiso 1 1 calc R U . . .
C33 C 0.70066(11) 0.30763(9) 0.44321(6) 0.0267(4) Uani 1 1 d . . . . .
H33 H 0.724122 0.287292 0.422470 0.032 Uiso 1 1 calc R U . . .
C12 C 0.21727(11) 0.38238(8) 0.55750(6) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.246831 0.372484 0.535265 0.031 Uiso 1 1 calc R U . . .
C22 C 0.42207(12) 0.46730(10) 0.63953(6) 0.0314(5) Uani 1 1 d . . . . .
H22 H 0.442182 0.431088 0.645950 0.038 Uiso 1 1 calc R U . . .
C73 C 0.75989(12) 0.43324(8) 0.59719(6) 0.0265(4) Uani 1 1 d . . . . .
H73 H 0.716136 0.431329 0.581060 0.032 Uiso 1 1 calc R U . . .
C84 C 0.66149(12) 0.42360(9) 0.68622(6) 0.0284(4) Uani 1 1 d D . . . .
C16 C 0.20618(12) 0.42469(8) 0.62091(6) 0.0267(4) Uani 1 1 d . . . . .
H16 H 0.228263 0.443165 0.642850 0.032 Uiso 1 1 calc R U . . .
C64 C 0.43224(11) 0.08906(8) 0.58873(6) 0.0274(4) Uani 1 1 d . . . . .
H64 H 0.427848 0.101223 0.615177 0.033 Uiso 1 1 calc R U . . .
C69 C 0.73153(12) 0.20294(9) 0.53948(6) 0.0283(4) Uani 1 1 d . . . . .
H69 H 0.756193 0.235962 0.529886 0.034 Uiso 1 1 calc R U . . .
C41 C 0.51541(11) 0.19479(9) 0.70225(6) 0.0258(4) Uani 1 1 d . . . . .
H41 H 0.511713 0.202012 0.729570 0.031 Uiso 1 1 calc R U . . .
C40 C 0.55871(12) 0.14936(9) 0.68894(6) 0.0286(4) Uani 1 1 d D . . . .
C77 C 0.82098(12) 0.41646(9) 0.65867(6) 0.0302(4) Uani 1 1 d . . . . .
H77 H 0.819225 0.403031 0.684904 0.036 Uiso 1 1 calc R U . . .
C68 C 0.77080(11) 0.15255(10) 0.54239(6) 0.0307(4) Uani 1 1 d . . . . .
H68 H 0.822692 0.150985 0.535161 0.037 Uiso 1 1 calc R U . . .
C27 C 0.40246(12) 0.18617(9) 0.45156(6) 0.0305(4) Uani 1 1 d . . . . .
H27 H 0.385550 0.149724 0.459620 0.037 Uiso 1 1 calc R U . . .
C79 C 0.69794(12) 0.30964(9) 0.70290(6) 0.0295(4) Uani 1 1 d . . . . .
H79 H 0.687674 0.336426 0.723018 0.035 Uiso 1 1 calc R U . . .
C60 C 0.49090(12) 0.09486(8) 0.52580(6) 0.0275(4) Uani 1 1 d . . . . .
H60 H 0.527621 0.110951 0.508764 0.033 Uiso 1 1 calc R U . . .
C15 C 0.12919(12) 0.41275(9) 0.62094(7) 0.0331(5) Uani 1 1 d . . . . .
H15 H 0.098933 0.424055 0.642590 0.040 Uiso 1 1 calc R U . . .
C29 C 0.41319(13) 0.25802(9) 0.40269(6) 0.0325(5) Uani 1 1 d . . . . .
H29 H 0.403289 0.271209 0.376882 0.039 Uiso 1 1 calc R U . . .
C50 C 0.44512(11) 0.29709(8) 0.73087(6) 0.0248(4) Uani 1 1 d . . . . .
C62 C 0.38947(12) 0.02879(9) 0.53630(8) 0.0365(5) Uani 1 1 d . . . . .
H62 H 0.356522 0.000072 0.526776 0.044 Uiso 1 1 calc R U . . .
C63 C 0.38453(12) 0.04667(9) 0.57458(7) 0.0347(5) Uani 1 1 d . . . . .
H63 H 0.348206 0.029942 0.591548 0.042 Uiso 1 1 calc R U . . .
C75 C 0.88875(13) 0.45812(9) 0.60592(7) 0.0351(5) Uani 1 1 d . . . . .
C74 C 0.82658(13) 0.45571(9) 0.58213(7) 0.0319(5) Uani 1 1 d . . . . .
H74 H 0.828897 0.469082 0.555892 0.038 Uiso 1 1 calc R U . . .
C82 C 0.72891(12) 0.23113(9) 0.64442(7) 0.0319(5) Uani 1 1 d . . . . .
H82 H 0.739531 0.204031 0.624552 0.038 Uiso 1 1 calc R U . . .
C28 C 0.38879(12) 0.20449(9) 0.41387(6) 0.0318(5) Uani 1 1 d . . . . .
H28 H 0.362980 0.180748 0.395773 0.038 Uiso 1 1 calc R U . . .
C81 C 0.73005(13) 0.21634(9) 0.68327(7) 0.0344(5) Uani 1 1 d . . . . .
C51 C 0.40353(14) 0.28064(10) 0.76335(6) 0.0344(5) Uani 1 1 d . . . . .
H51 H 0.359640 0.257841 0.760075 0.041 Uiso 1 1 calc R U . . .
C30 C 0.45186(12) 0.29243(8) 0.42881(6) 0.0261(4) Uani 1 1 d . . . . .
H30 H 0.468755 0.328816 0.420617 0.031 Uiso 1 1 calc R U . . .
C13 C 0.14057(12) 0.36921(9) 0.55808(7) 0.0310(4) Uani 1 1 d . . . . .
H13 H 0.118488 0.349569 0.536620 0.037 Uiso 1 1 calc R U . . .
C14 C 0.09621(12) 0.38462(9) 0.58984(7) 0.0337(5) Uani 1 1 d . . . . .
H14 H 0.043705 0.375929 0.590201 0.040 Uiso 1 1 calc R U . . .
C45 C 0.31783(12) 0.20490(9) 0.68895(6) 0.0303(4) Uani 1 1 d . . . . .
H45 H 0.353064 0.176070 0.695727 0.036 Uiso 1 1 calc R U . . .
C61 C 0.44276(13) 0.05295(9) 0.51180(7) 0.0336(5) Uani 1 1 d . . . . .
H61 H 0.446459 0.040856 0.485312 0.040 Uiso 1 1 calc R U . . .
C76 C 0.88818(12) 0.43879(9) 0.64387(7) 0.0355(5) Uani 1 1 d . . . . .
H76 H 0.932440 0.440588 0.659630 0.043 Uiso 1 1 calc R U . . .
C49 C 0.28962(13) 0.30178(10) 0.67467(7) 0.0357(5) Uani 1 1 d . . . . .
H49 H 0.305235 0.340115 0.671695 0.043 Uiso 1 1 calc R U . . .
C80 C 0.71410(14) 0.25358(10) 0.71284(7) 0.0372(5) Uani 1 1 d . . . . .
H80 H 0.714031 0.241587 0.739424 0.045 Uiso 1 1 calc R U . . .
C85 C 0.6541(2) 0.45281(12) 0.71518(8) 0.0292(6) Uani 0.836(3) 1 d D . P B 1
C55 C 0.50737(13) 0.33182(10) 0.73627(6) 0.0361(5) Uani 1 1 d . . . . .
H55 H 0.534896 0.344853 0.714108 0.043 Uiso 1 1 calc R U . . .
C21 C 0.45147(14) 0.51535(12) 0.65734(7) 0.0434(6) Uani 1 1 d . . . . .
H21 H 0.491416 0.511858 0.675824 0.052 Uiso 1 1 calc R U . . .
C19 C 0.36403(14) 0.57313(9) 0.62158(7) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.344242 0.609475 0.615262 0.044 Uiso 1 1 calc R U . . .
C86 C 0.65623(16) 0.48676(11) 0.75020(8) 0.0306(6) Uani 0.836(3) 1 d D . P B 1
C53 C 0.48964(15) 0.32995(11) 0.80611(7) 0.0411(6) Uani 1 1 d . . . . .
H53 H 0.505696 0.339968 0.831764 0.049 Uiso 1 1 calc R U . . .
C20 C 0.42283(15) 0.56835(11) 0.64827(8) 0.0441(6) Uani 1 1 d . . . . .
H20 H 0.443334 0.601322 0.660274 0.053 Uiso 1 1 calc R U . . .
C46 C 0.24186(14) 0.19103(11) 0.68368(7) 0.0395(5) Uani 1 1 d . . . . .
H46 H 0.225615 0.152893 0.686965 0.047 Uiso 1 1 calc R U . . .
C47 C 0.19017(14) 0.23239(12) 0.67373(7) 0.0448(6) Uani 1 1 d . . . . .
H47 H 0.138437 0.222838 0.669981 0.054 Uiso 1 1 calc R U . . .
C52 C 0.42565(16) 0.29730(11) 0.80073(7) 0.0425(6) Uani 1 1 d . . . . .
H52 H 0.396413 0.286096 0.822781 0.051 Uiso 1 1 calc R U . . .
C54 C 0.53027(14) 0.34797(12) 0.77362(7) 0.0436(6) Uani 1 1 d . . . . .
H54 H 0.573663 0.371296 0.776889 0.052 Uiso 1 1 calc R U . . .
C48 C 0.21393(14) 0.28757(12) 0.66925(8) 0.0462(6) Uani 1 1 d . . . . .
H48 H 0.178422 0.316169 0.662410 0.055 Uiso 1 1 calc R U . . .
C87 C 0.72597(16) 0.49572(12) 0.76804(8) 0.0347(6) Uani 0.836(3) 1 d D . P B 1
H87 H 0.770102 0.479071 0.757049 0.042 Uiso 0.836(3) 1 calc R U P B 1
C89 C 0.66841(19) 0.55224(12) 0.81789(8) 0.0393(7) Uani 0.836(3) 1 d D . P B 1
H89 H 0.672515 0.574920 0.840810 0.047 Uiso 0.836(3) 1 calc R U P B 1
C88 C 0.73220(17) 0.52854(12) 0.80160(8) 0.0368(7) Uani 0.836(3) 1 d D . P B 1
H88 H 0.780318 0.534640 0.813287 0.044 Uiso 0.836(3) 1 calc R U P B 1
C90 C 0.5981(3) 0.54310(18) 0.80094(11) 0.0515(11) Uani 0.836(3) 1 d D . P B 1
H90 H 0.554016 0.559172 0.812406 0.062 Uiso 0.836(3) 1 calc R U P B 1
C91 C 0.59212(18) 0.51042(14) 0.76719(9) 0.0447(8) Uani 0.836(3) 1 d D . P B 1
H91 H 0.543883 0.504213 0.755653 0.054 Uiso 0.836(3) 1 calc R U P B 1
C57 C 0.6260(2) 0.06706(15) 0.70816(11) 0.0380(10) Uani 0.631(6) 1 d D . P A 1
H57A H 0.670601 0.076410 0.692383 0.057 Uiso 0.631(6) 1 calc DR U P A 1
H57B H 0.591426 0.043420 0.692714 0.057 Uiso 0.631(6) 1 calc DR U P A 1
H57C H 0.641713 0.046307 0.731675 0.057 Uiso 0.631(6) 1 calc DR U P A 1
O3 O 0.5981(8) 0.1098(5) 0.7099(3) 0.049(3) Uani 0.369(6) 1 d D . P A 2
C56 C 0.5926(5) 0.1174(4) 0.7511(2) 0.058(3) Uani 0.369(6) 1 d D . P A 2
H56A H 0.539719 0.113329 0.759276 0.06(3) Uiso 0.369(6) 1 calc DR . P A 2
H56B H 0.610788 0.155401 0.758079 0.08(3) Uiso 0.369(6) 1 calc DR . P A 2
H56C H 0.623601 0.088808 0.764440 0.08(3) Uiso 0.369(6) 1 calc DR . P A 2
C92 C 0.6285(9) 0.4489(8) 0.7099(4) 0.034(5) Uiso 0.164(3) 1 d D . P B 2
C93 C 0.6001(7) 0.4791(6) 0.7434(4) 0.038(3) Uiso 0.164(3) 1 d D . P B 2
C98 C 0.6480(10) 0.5050(8) 0.7699(5) 0.055(5) Uiso 0.164(3) 1 d D . P B 2
H98 H 0.701068 0.504126 0.765410 0.067 Uiso 0.164(3) 1 calc R U P B 2
C97 C 0.6196(10) 0.5329(10) 0.8036(6) 0.046(6) Uiso 0.164(3) 1 d D . P B 2
H97 H 0.652759 0.551176 0.821582 0.056 Uiso 0.164(3) 1 calc R U P B 2
C96 C 0.5417(9) 0.5328(8) 0.8096(5) 0.055(4) Uiso 0.164(3) 1 d D . P B 2
H96 H 0.521250 0.551319 0.831990 0.066 Uiso 0.164(3) 1 calc R U P B 2
C95 C 0.4938(9) 0.5062(7) 0.7837(4) 0.057(5) Uiso 0.164(3) 1 d D . P B 2
H95 H 0.440712 0.506839 0.787916 0.068 Uiso 0.164(3) 1 calc R U P B 2
C94 C 0.5232(7) 0.4787(6) 0.7514(4) 0.039(3) Uiso 0.164(3) 1 d D . P B 2
H94 H 0.489999 0.459068 0.734232 0.047 Uiso 0.164(3) 1 calc R U P B 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
Cu1 O1 1.7961(14) . ?
Cu1 C1 1.8457(17) . ?
O2 C7 1.360(2) . ?
O2 C23 1.434(2) . ?
O1 C71 1.390(2) . ?
F1 C75 1.364(2) . ?
N3 C1 1.364(2) . ?
N3 C3 1.384(2) . ?
N3 C37 1.441(2) . ?
F2 C81 1.366(2) . ?
N6 C1 1.360(2) . ?
N6 C4 1.443(2) . ?
N6 C2 1.388(2) . ?
O4 C40 1.375(5) . ?
O4 C57 1.431(6) . ?
C4 C5 1.396(2) . ?
C4 C9 1.403(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.349(2) . ?
C7 C8 1.395(3) . ?
C7 C6 1.390(2) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C5 C24 1.529(2) . ?
C5 C6 1.394(2) . ?
C37 C42 1.400(3) . ?
C37 C38 1.389(3) . ?
C9 C10 1.531(2) . ?
C65 C70 1.391(3) . ?
C65 C58 1.520(2) . ?
C65 C66 1.396(3) . ?
C42 C43 1.521(3) . ?
C42 C41 1.388(3) . ?
C24 H24 1.0000 . ?
C24 C31 1.535(2) . ?
C24 C25 1.524(2) . ?
C31 C32 1.390(3) . ?
C31 C36 1.396(3) . ?
C6 H6 0.9500 . ?
C38 C58 1.525(3) . ?
C38 C39 1.396(3) . ?
C59 C58 1.530(3) . ?
C59 C64 1.391(3) . ?
C59 C60 1.393(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.388(3) . ?
C25 C26 1.388(3) . ?
C25 C30 1.392(3) . ?
C17 C10 1.525(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.394(3) . ?
C44 C43 1.527(3) . ?
C44 C45 1.393(3) . ?
C44 C49 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C58 H58 1.0000 . ?
C43 H43 1.0000 . ?
C43 C50 1.526(3) . ?
C78 C71 1.542(3) . ?
C78 C83 1.392(3) . ?
C78 C79 1.385(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.389(3) . ?
C67 C68 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C66 H66 0.9500 . ?
C71 C72 1.545(3) . ?
C71 C84 1.485(3) . ?
C11 C10 1.531(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.395(3) . ?
C10 H10 1.0000 . ?
C36 H36 0.9500 . ?
C36 C35 1.381(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C34 C33 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C72 C73 1.385(3) . ?
C72 C77 1.391(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.387(3) . ?
C35 H35 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.390(3) . ?
C33 H33 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.386(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(3) . ?
C84 C85 1.211(3) . ?
C84 C92 1.163(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(3) . ?
C64 H64 0.9500 . ?
C64 C63 1.393(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.379(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.392(3) . ?
C40 O3 1.366(10) . ?
C77 H77 0.9500 . ?
C77 C76 1.393(3) . ?
C68 H68 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.394(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(3) . ?
C29 C30 1.385(3) . ?
C50 C51 1.385(3) . ?
C50 C55 1.383(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.375(4) . ?
C62 C61 1.382(3) . ?
C63 H63 0.9500 . ?
C75 C74 1.367(3) . ?
C75 C76 1.373(3) . ?
C74 H74 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.371(3) . ?
C28 H28 0.9500 . ?
C81 C80 1.367(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(3) . ?
C30 H30 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.393(3) . ?
C61 H61 0.9500 . ?
C76 H76 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.391(3) . ?
C80 H80 0.9500 . ?
C85 C86 1.438(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C86 C87 1.390(4) . ?
C86 C91 1.389(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.380(4) . ?
C53 C54 1.387(4) . ?
C20 H20 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(4) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C48 H48 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.386(4) . ?
C89 H89 0.9500 . ?
C89 C88 1.375(4) . ?
C89 C90 1.387(5) . ?
C88 H88 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.389(4) . ?
C91 H91 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O3 C56 1.422(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C92 C93 1.436(13) . ?
C93 C98 1.380(15) . ?
C93 C94 1.385(14) . ?
C98 H98 0.9500 . ?
C98 C97 1.418(17) . ?
C97 H97 0.9500 . ?
C97 C96 1.392(16) . ?
C96 H96 0.9500 . ?
C96 C95 1.376(16) . ?
C95 H95 0.9500 . ?
C95 C94 1.379(15) . ?
C94 H94 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
O1 Cu1 C1 172.46(7) . . ?
C7 O2 C23 117.07(14) . . ?
C71 O1 Cu1 129.72(12) . . ?
C1 N3 C3 111.60(14) . . ?
C1 N3 C37 123.76(15) . . ?
C3 N3 C37 124.36(14) . . ?
C1 N6 C4 125.03(14) . . ?
C1 N6 C2 111.71(14) . . ?
C2 N6 C4 123.19(14) . . ?
C40 O4 C57 115.0(4) . . ?
N3 C1 Cu1 128.10(13) . . ?
N6 C1 Cu1 128.26(13) . . ?
N6 C1 N3 103.53(14) . . ?
C5 C4 N6 119.14(15) . . ?
C5 C4 C9 121.99(16) . . ?
C9 C4 N6 118.82(15) . . ?
N3 C3 H3 126.6 . . ?
C2 C3 N3 106.74(15) . . ?
C2 C3 H3 126.6 . . ?
O2 C7 C8 115.57(16) . . ?
O2 C7 C6 124.21(16) . . ?
C6 C7 C8 120.22(16) . . ?
N6 C2 H2 126.8 . . ?
C3 C2 N6 106.42(15) . . ?
C3 C2 H2 126.8 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.89(16) . . ?
C9 C8 H8 119.6 . . ?
C4 C5 C24 121.50(15) . . ?
C6 C5 C4 118.61(16) . . ?
C6 C5 C24 119.81(15) . . ?
C42 C37 N3 118.78(16) . . ?
C38 C37 N3 118.55(16) . . ?
C38 C37 C42 122.63(16) . . ?
C4 C9 C10 121.10(15) . . ?
C8 C9 C4 117.81(16) . . ?
C8 C9 C10 121.06(16) . . ?
C70 C65 C58 119.47(17) . . ?
C70 C65 C66 118.32(18) . . ?
C66 C65 C58 122.20(17) . . ?
C37 C42 C43 120.07(16) . . ?
C41 C42 C37 117.89(17) . . ?
C41 C42 C43 121.97(17) . . ?
C5 C24 H24 106.4 . . ?
C5 C24 C31 112.57(14) . . ?
C31 C24 H24 106.4 . . ?
C25 C24 C5 110.73(14) . . ?
C25 C24 H24 106.4 . . ?
C25 C24 C31 113.72(14) . . ?
C32 C31 C24 121.57(16) . . ?
C32 C31 C36 118.34(17) . . ?
C36 C31 C24 119.95(16) . . ?
C7 C6 C5 120.09(16) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C37 C38 C58 120.90(16) . . ?
C37 C38 C39 118.16(17) . . ?
C39 C38 C58 120.91(17) . . ?
C64 C59 C58 122.35(18) . . ?
C64 C59 C60 118.12(18) . . ?
C60 C59 C58 119.43(17) . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.98(19) . . ?
C69 C70 H70 119.5 . . ?
C26 C25 C24 120.04(16) . . ?
C26 C25 C30 118.03(17) . . ?
C30 C25 C24 121.92(17) . . ?
C18 C17 C10 122.51(17) . . ?
C22 C17 C10 119.09(17) . . ?
C22 C17 C18 118.29(19) . . ?
C45 C44 C43 122.09(18) . . ?
C49 C44 C43 119.73(19) . . ?
C49 C44 C45 118.2(2) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.21(19) . . ?
C27 C26 H26 119.4 . . ?
C65 C58 C38 112.29(15) . . ?
C65 C58 C59 114.06(15) . . ?
C65 C58 H58 105.7 . . ?
C38 C58 C59 112.62(15) . . ?
C38 C58 H58 105.7 . . ?
C59 C58 H58 105.7 . . ?
C42 C43 C44 110.82(16) . . ?
C42 C43 H43 106.7 . . ?
C42 C43 C50 111.84(16) . . ?
C44 C43 H43 106.7 . . ?
C50 C43 C44 113.58(16) . . ?
C50 C43 H43 106.7 . . ?
C83 C78 C71 118.30(17) . . ?
C79 C78 C71 123.03(18) . . ?
C79 C78 C83 118.64(19) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C68 C67 C66 119.87(19) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.74(18) . . ?
C33 C32 H32 119.6 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.80(19) . . ?
C67 C66 H66 119.6 . . ?
O1 C71 C78 112.80(15) . . ?
O1 C71 C72 108.85(15) . . ?
O1 C71 C84 110.38(17) . . ?
C78 C71 C72 108.24(15) . . ?
C84 C71 C78 110.09(16) . . ?
C84 C71 C72 106.24(15) . . ?
C12 C11 C10 121.44(17) . . ?
C12 C11 C16 118.08(19) . . ?
C16 C11 C10 120.14(17) . . ?
C9 C10 C11 113.97(15) . . ?
C9 C10 H10 105.7 . . ?
C17 C10 C9 109.78(15) . . ?
C17 C10 C11 115.05(15) . . ?
C17 C10 H10 105.7 . . ?
C11 C10 H10 105.7 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.78(18) . . ?
C35 C36 H36 119.6 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.85(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C73 C72 C71 120.01(17) . . ?
C73 C72 C77 119.02(19) . . ?
C77 C72 C71 120.96(18) . . ?
C78 C83 H83 119.4 . . ?
C82 C83 C78 121.27(19) . . ?
C82 C83 H83 119.4 . . ?
C36 C35 C34 120.75(19) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.19(18) . . ?
C40 C39 H39 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.53(18) . . ?
C34 C33 H33 119.7 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.00(19) . . ?
C13 C12 H12 119.5 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(2) . . ?
C74 C73 H73 119.6 . . ?
C85 C84 C71 172.2(3) . . ?
C92 C84 C71 163.8(9) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C59 C64 H64 119.7 . . ?
C59 C64 C63 120.5(2) . . ?
C63 C64 H64 119.7 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.08(19) . . ?
C68 C69 H69 120.0 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.55(18) . . ?
C40 C41 H41 119.7 . . ?
O4 C40 C39 127.6(3) . . ?
O4 C40 C41 111.8(3) . . ?
C39 C40 C41 120.54(17) . . ?
O3 C40 C39 110.0(4) . . ?
O3 C40 C41 129.4(4) . . ?
C72 C77 H77 119.7 . . ?
C72 C77 C76 120.6(2) . . ?
C76 C77 H77 119.7 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 119.94(18) . . ?
C69 C68 H68 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.21(19) . . ?
C28 C27 H27 119.9 . . ?
C78 C79 H79 119.5 . . ?
C78 C79 C80 120.9(2) . . ?
C80 C79 H79 119.5 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.1(2) . . ?
C61 C60 H60 119.5 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C51 C50 C43 122.33(18) . . ?
C55 C50 C43 118.94(18) . . ?
C55 C50 C51 118.72(19) . . ?
C63 C62 H62 120.3 . . ?
C63 C62 C61 119.4(2) . . ?
C61 C62 H62 120.3 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.7(2) . . ?
C62 C63 H63 119.7 . . ?
F1 C75 C74 118.8(2) . . ?
F1 C75 C76 118.5(2) . . ?
C74 C75 C76 122.7(2) . . ?
C73 C74 H74 120.7 . . ?
C75 C74 C73 118.5(2) . . ?
C75 C74 H74 120.7 . . ?
C83 C82 H82 121.1 . . ?
C81 C82 C83 117.8(2) . . ?
C81 C82 H82 121.1 . . ?
C27 C28 C29 119.18(19) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
F2 C81 C82 118.1(2) . . ?
F2 C81 C80 118.7(2) . . ?
C80 C81 C82 123.2(2) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.79(19) . . ?
C29 C30 H30 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.7(2) . . ?
C46 C45 H45 119.7 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(2) . . ?
C62 C61 H61 119.9 . . ?
C77 C76 H76 120.9 . . ?
C75 C76 C77 118.3(2) . . ?
C75 C76 H76 120.9 . . ?
C44 C49 H49 119.6 . . ?
C44 C49 C48 120.8(2) . . ?
C48 C49 H49 119.6 . . ?
C79 C80 H80 120.9 . . ?
C81 C80 C79 118.1(2) . . ?
C81 C80 H80 120.9 . . ?
C84 C85 C86 172.2(4) . . ?
C50 C55 H55 119.5 . . ?
C50 C55 C54 121.0(2) . . ?
C54 C55 H55 119.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C87 C86 C85 118.1(3) . . ?
C91 C86 C85 123.3(3) . . ?
C91 C86 C87 118.6(3) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(2) . . ?
C54 C53 H53 120.4 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.9(2) . . ?
C53 C54 H54 120.1 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.4(2) . . ?
C47 C48 H48 119.8 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.1(3) . . ?
C88 C87 H87 119.4 . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.2(3) . . ?
C90 C89 H89 119.9 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.7(3) . . ?
C89 C88 H88 120.1 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0(3) . . ?
C91 C90 H90 120.0 . . ?
C86 C91 C90 120.4(3) . . ?
C86 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 O3 C56 113.3(7) . . ?
O3 C56 H56A 109.5 . . ?
O3 C56 H56B 109.5 . . ?
O3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C84 C92 C93 169.5(17) . . ?
C98 C93 C92 121.7(13) . . ?
C98 C93 C94 118.4(12) . . ?
C94 C93 C92 119.7(12) . . ?
C93 C98 H98 119.3 . . ?
C93 C98 C97 121.3(15) . . ?
C97 C98 H98 119.3 . . ?
C98 C97 H97 121.0 . . ?
C96 C97 C98 117.9(16) . . ?
C96 C97 H97 121.0 . . ?
C97 C96 H96 119.5 . . ?
C95 C96 C97 120.9(15) . . ?
C95 C96 H96 119.5 . . ?
C96 C95 H95 120.1 . . ?
C96 C95 C94 119.8(14) . . ?
C94 C95 H95 120.1 . . ?
C93 C94 H94 119.2 . . ?
C95 C94 C93 121.5(13) . . ?
C95 C94 H94 119.2 . . ?

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 C71 C78 21.8(2) . . . . ?
Cu1 O1 C71 C72 141.98(14) . . . . ?
Cu1 O1 C71 C84 -101.78(18) . . . . ?
O2 C7 C8 C9 176.89(16) . . . . ?
O2 C7 C6 C5 -173.96(17) . . . . ?
O1 C71 C72 C73 -2.8(2) . . . . ?
O1 C71 C72 C77 177.60(18) . . . . ?
O1 C71 C84 C92 25(4) . . . . ?
F1 C75 C74 C73 -179.61(18) . . . . ?
F1 C75 C76 C77 179.50(19) . . . . ?
N3 C3 C2 N6 -0.2(2) . . . . ?
N3 C37 C42 C43 0.1(3) . . . . ?
N3 C37 C42 C41 177.19(16) . . . . ?
N3 C37 C38 C58 1.5(3) . . . . ?
N3 C37 C38 C39 -176.49(16) . . . . ?
F2 C81 C80 C79 177.7(2) . . . . ?
N6 C4 C5 C24 -2.0(2) . . . . ?
N6 C4 C5 C6 174.67(15) . . . . ?
N6 C4 C9 C8 -171.85(16) . . . . ?
N6 C4 C9 C10 9.8(2) . . . . ?
C1 N3 C3 C2 0.1(2) . . . . ?
C1 N3 C37 C42 85.9(2) . . . . ?
C1 N3 C37 C38 -96.2(2) . . . . ?
C1 N6 C4 C5 83.2(2) . . . . ?
C1 N6 C4 C9 -99.4(2) . . . . ?
C1 N6 C2 C3 0.2(2) . . . . ?
C4 N6 C1 Cu1 6.5(2) . . . . ?
C4 N6 C1 N3 -177.16(15) . . . . ?
C4 N6 C2 C3 177.29(15) . . . . ?
C4 C5 C24 C31 -133.57(17) . . . . ?
C4 C5 C24 C25 97.89(19) . . . . ?
C4 C5 C6 C7 -3.2(3) . . . . ?
C4 C9 C10 C17 123.20(18) . . . . ?
C4 C9 C10 C11 -106.08(19) . . . . ?
C3 N3 C1 Cu1 176.38(13) . . . . ?
C3 N3 C1 N6 0.00(19) . . . . ?
C3 N3 C37 C42 -100.7(2) . . . . ?
C3 N3 C37 C38 77.3(2) . . . . ?
C7 C8 C9 C4 -2.5(3) . . . . ?
C7 C8 C9 C10 175.81(17) . . . . ?
C2 N6 C1 Cu1 -176.47(13) . . . . ?
C2 N6 C1 N3 -0.10(19) . . . . ?
C2 N6 C4 C5 -93.5(2) . . . . ?
C2 N6 C4 C9 83.8(2) . . . . ?
C8 C7 C6 C5 6.1(3) . . . . ?
C8 C9 C10 C17 -55.1(2) . . . . ?
C8 C9 C10 C11 75.6(2) . . . . ?
C5 C4 C9 C8 5.5(3) . . . . ?
C5 C4 C9 C10 -172.89(16) . . . . ?
C5 C24 C31 C32 -142.65(17) . . . . ?
C5 C24 C31 C36 41.7(2) . . . . ?
C5 C24 C25 C26 -113.52(18) . . . . ?
C5 C24 C25 C30 67.2(2) . . . . ?
C37 N3 C1 Cu1 -9.5(2) . . . . ?
C37 N3 C1 N6 174.16(15) . . . . ?
C37 N3 C3 C2 -174.02(16) . . . . ?
C37 C42 C43 C44 72.7(2) . . . . ?
C37 C42 C43 C50 -159.47(17) . . . . ?
C37 C42 C41 C40 -1.2(3) . . . . ?
C37 C38 C58 C65 129.48(18) . . . . ?
C37 C38 C58 C59 -100.1(2) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C9 C4 C5 C24 -179.31(16) . . . . ?
C9 C4 C5 C6 -2.6(3) . . . . ?
C65 C70 C69 C68 0.0(3) . . . . ?
C42 C37 C38 C58 179.35(17) . . . . ?
C42 C37 C38 C39 1.3(3) . . . . ?
C42 C43 C50 C51 -101.6(2) . . . . ?
C42 C43 C50 C55 77.0(2) . . . . ?
C42 C41 C40 O4 -176.7(4) . . . . ?
C42 C41 C40 C39 2.3(3) . . . . ?
C42 C41 C40 O3 -178.1(9) . . . . ?
C24 C5 C6 C7 173.55(16) . . . . ?
C24 C31 C32 C33 -176.45(17) . . . . ?
C24 C31 C36 C35 176.18(18) . . . . ?
C24 C25 C26 C27 -179.05(18) . . . . ?
C24 C25 C30 C29 179.40(18) . . . . ?
C31 C24 C25 C26 118.57(18) . . . . ?
C31 C24 C25 C30 -60.7(2) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C31 C36 C35 C34 0.1(3) . . . . ?
C6 C7 C8 C9 -3.1(3) . . . . ?
C6 C5 C24 C31 49.8(2) . . . . ?
C6 C5 C24 C25 -78.7(2) . . . . ?
C38 C37 C42 C43 -177.77(17) . . . . ?
C38 C37 C42 C41 -0.6(3) . . . . ?
C38 C39 C40 O4 177.3(4) . . . . ?
C38 C39 C40 C41 -1.5(3) . . . . ?
C38 C39 C40 O3 178.8(7) . . . . ?
C59 C64 C63 C62 -0.6(3) . . . . ?
C59 C60 C61 C62 -0.5(3) . . . . ?
C70 C65 C58 C38 -93.3(2) . . . . ?
C70 C65 C58 C59 137.04(18) . . . . ?
C70 C65 C66 C67 1.4(3) . . . . ?
C70 C69 C68 C67 0.9(3) . . . . ?
C25 C24 C31 C32 -15.7(2) . . . . ?
C25 C24 C31 C36 168.62(17) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C17 C22 C21 C20 -0.1(4) . . . . ?
C44 C43 C50 C51 24.7(3) . . . . ?
C44 C43 C50 C55 -156.64(19) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C44 C49 C48 C47 0.5(4) . . . . ?
C26 C25 C30 C29 0.1(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C58 C65 C70 C69 177.65(17) . . . . ?
C58 C65 C66 C67 -177.31(18) . . . . ?
C58 C38 C39 C40 -178.25(18) . . . . ?
C58 C59 C64 C63 176.51(17) . . . . ?
C58 C59 C60 C61 -176.06(18) . . . . ?
C43 C42 C41 C40 175.90(18) . . . . ?
C43 C44 C45 C46 -179.29(19) . . . . ?
C43 C44 C49 C48 179.0(2) . . . . ?
C43 C50 C51 C52 176.5(2) . . . . ?
C43 C50 C55 C54 -175.7(2) . . . . ?
C78 C71 C72 C73 120.15(19) . . . . ?
C78 C71 C72 C77 -59.5(2) . . . . ?
C78 C71 C84 C92 -100(4) . . . . ?
C78 C83 C82 C81 0.4(3) . . . . ?
C78 C79 C80 C81 1.2(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C66 C65 C70 C69 -1.1(3) . . . . ?
C66 C65 C58 C38 85.4(2) . . . . ?
C66 C65 C58 C59 -44.2(2) . . . . ?
C66 C67 C68 C69 -0.6(3) . . . . ?
C71 C78 C83 C82 177.11(18) . . . . ?
C71 C78 C79 C80 -177.86(19) . . . . ?
C71 C72 C73 C74 -179.88(18) . . . . ?
C71 C72 C77 C76 179.76(19) . . . . ?
C71 C84 C92 C93 162(7) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C11 C16 C15 C14 1.7(3) . . . . ?
C10 C17 C18 C19 -174.11(19) . . . . ?
C10 C17 C22 C21 175.0(2) . . . . ?
C10 C11 C12 C13 172.22(18) . . . . ?
C10 C11 C16 C15 -173.97(18) . . . . ?
C36 C31 C32 C33 -0.7(3) . . . . ?
C23 O2 C7 C8 -176.84(17) . . . . ?
C23 O2 C7 C6 3.2(3) . . . . ?
C18 C17 C10 C9 80.4(2) . . . . ?
C18 C17 C10 C11 -49.7(2) . . . . ?
C18 C17 C22 C21 -1.2(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C72 C71 C84 C92 143(4) . . . . ?
C72 C73 C74 C75 -0.1(3) . . . . ?
C72 C77 C76 C75 0.4(3) . . . . ?
C83 C78 C71 O1 52.2(2) . . . . ?
C83 C78 C71 C72 -68.3(2) . . . . ?
C83 C78 C71 C84 175.94(17) . . . . ?
C83 C78 C79 C80 0.1(3) . . . . ?
C83 C82 C81 F2 -178.56(19) . . . . ?
C83 C82 C81 C80 1.0(3) . . . . ?
C35 C34 C33 C32 -0.1(3) . . . . ?
C39 C38 C58 C65 -52.6(2) . . . . ?
C39 C38 C58 C59 77.8(2) . . . . ?
C39 C40 O3 C56 179.8(9) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C12 C11 C10 C9 20.9(2) . . . . ?
C12 C11 C10 C17 148.97(17) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C22 C17 C10 C9 -95.6(2) . . . . ?
C22 C17 C10 C11 134.22(19) . . . . ?
C22 C17 C18 C19 2.0(3) . . . . ?
C22 C21 C20 C19 0.7(4) . . . . ?
C73 C72 C77 C76 0.1(3) . . . . ?
C84 C71 C72 C73 -121.64(19) . . . . ?
C84 C71 C72 C77 58.7(2) . . . . ?
C84 C92 C93 C98 24(11) . . . . ?
C84 C92 C93 C94 -151(10) . . . . ?
C16 C11 C10 C9 -165.91(16) . . . . ?
C16 C11 C10 C17 -37.8(2) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
C16 C15 C14 C13 -1.2(3) . . . . ?
C64 C59 C58 C65 138.81(18) . . . . ?
C64 C59 C58 C38 9.3(2) . . . . ?
C64 C59 C60 C61 0.4(3) . . . . ?
C41 C42 C43 C44 -104.3(2) . . . . ?
C41 C42 C43 C50 23.5(3) . . . . ?
C41 C40 O3 C56 0.1(16) . . . . ?
C77 C72 C73 C74 -0.3(3) . . . . ?
C68 C67 C66 C65 -0.6(3) . . . . ?
C79 C78 C71 O1 -129.9(2) . . . . ?
C79 C78 C71 C72 109.6(2) . . . . ?
C79 C78 C71 C84 -6.1(3) . . . . ?
C79 C78 C83 C82 -0.9(3) . . . . ?
C60 C59 C58 C65 -44.9(2) . . . . ?
C60 C59 C58 C38 -174.37(16) . . . . ?
C60 C59 C64 C63 0.1(3) . . . . ?
C50 C51 C52 C53 -0.6(4) . . . . ?
C50 C55 C54 C53 -1.1(4) . . . . ?
C63 C62 C61 C60 0.1(3) . . . . ?
C74 C75 C76 C77 -0.8(3) . . . . ?
C82 C81 C80 C79 -1.8(4) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C51 C50 C55 C54 3.0(4) . . . . ?
C30 C25 C26 C27 0.2(3) . . . . ?
C30 C29 C28 C27 1.0(3) . . . . ?
C45 C44 C43 C42 33.6(2) . . . . ?
C45 C44 C43 C50 -93.3(2) . . . . ?
C45 C44 C49 C48 -0.7(3) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C61 C62 C63 C64 0.5(3) . . . . ?
C76 C75 C74 C73 0.7(3) . . . . ?
C49 C44 C43 C42 -146.01(18) . . . . ?
C49 C44 C43 C50 87.1(2) . . . . ?
C49 C44 C45 C46 0.3(3) . . . . ?
C85 C86 C87 C88 179.3(3) . . . . ?
C85 C86 C91 C90 -179.6(3) . . . . ?
C55 C50 C51 C52 -2.1(4) . . . . ?
C86 C87 C88 C89 0.7(4) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C52 C53 C54 C55 -1.7(4) . . . . ?
C54 C53 C52 C51 2.5(4) . . . . ?
C87 C86 C91 C90 1.1(5) . . . . ?
C89 C90 C91 C86 0.0(6) . . . . ?
C88 C89 C90 C91 -0.7(6) . . . . ?
C90 C89 C88 C87 0.3(5) . . . . ?
C91 C86 C87 C88 -1.4(4) . . . . ?
C57 O4 C40 C39 -5.9(7) . . . . ?
C57 O4 C40 C41 173.0(4) . . . . ?
C92 C93 C98 C97 -177.7(19) . . . . ?
C92 C93 C94 C95 178.8(16) . . . . ?
C93 C98 C97 C96 1(3) . . . . ?
C98 C93 C94 C95 4(2) . . . . ?
C98 C97 C96 C95 0(3) . . . . ?
C97 C96 C95 C94 1(3) . . . . ?
C96 C95 C94 C93 -3(3) . . . . ?
C94 C93 C98 C97 -3(3) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jdebt134
_database_code_depnum_ccdc_archive 'CCDC 2345817'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H66 Cu2 Fe2 P4'
_chemical_formula_sum            'C84 H66 Cu2 Fe2 P4'
_chemical_formula_weight         1438.02
_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'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.9730(3)
_cell_length_b                   19.4588(4)
_cell_length_c                   45.8368(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19598.4(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.332
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0571 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.9174. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8880
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.206
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            296050
_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         27.509
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20639
_reflns_number_total             22502
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         22502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+49.8814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1087
_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:
 C108(H108), C103(H103), C98(H98), C101(H101), C96(H96), C68(H68), C104(H104),
 C114(H114), C100(H100), C51(H51), C99(H99), C86(H86), C42(H42), C58(H58),
 C64(H64), C46(H46), C56(H56), C90(H90), C106(H106), C54(H54), C105(H105),
 C48(H48), C109(H109), C36(H36), C112(H112), C87(H87), C49(H49), C59(H59),
 C53(H53), C50(H50), C52(H52), C118(H118), C67(H67), C95(H95), C81(H81),
 C126(H126), C62(H62), C110(H110), C88(H88), C22(H22), C65(H65), C92(H92),
 C117(H117), C111(H111), C40(H40), C89(H89), C17(H17), C115(H115), C93(H93),
 C2(H2), C80(H80), C28(H28), C12(H12), C94(H94), C84(H84), C66(H66), C45(H45),
 C43(H43), C60(H60), C122(H122), C39(H39), C116(H116), C44(H44), C124(H124),
 C37(H37), C125(H125), C61(H61), C38(H38), C76(H76), C21(H21), C82(H82),
 C123(H123), C34(H34), C8(H8), C14(H14), C24(H24), C32(H32), C27(H27), C19(H19),
  C30(H30), C16(H16), C33(H33), C25(H25), C26(H26), C9(H9), C11(H11), C15(H15),
 C6(H6), C10(H10), C20(H20), C75(H75), C31(H31), C83(H83), C74(H74), C72(H72),
 C3(H3), C5(H5), C4(H4), C73(H73)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu4 Cu 0.500000 -0.29839(2) 0.750000 0.01285(8) Uani 1 2 d S T P . .
Cu5 Cu 0.500000 -0.17272(2) 0.750000 0.01395(9) Uani 1 2 d S T P . .
Cu1 Cu 0.44825(2) 0.22707(2) 0.58311(2) 0.01747(7) Uani 1 1 d . . . . .
Cu2 Cu 0.55260(2) 0.27280(2) 0.58327(2) 0.01792(7) Uani 1 1 d . . . . .
Fe3 Fe 0.50526(2) -0.24293(2) 0.65564(2) 0.01726(8) Uani 1 1 d . . . . .
Fe2 Fe 0.49181(2) 0.24997(2) 0.67766(2) 0.01893(8) Uani 1 1 d . . . . .
Fe1 Fe 0.49334(2) 0.24199(2) 0.48965(2) 0.02972(10) Uani 1 1 d . . . . .
P5 P 0.51435(3) -0.36553(3) 0.70985(2) 0.01368(12) Uani 1 1 d . . . . .
P6 P 0.48764(3) -0.11420(3) 0.70712(2) 0.01564(12) Uani 1 1 d . . . . .
P2 P 0.39692(3) 0.19050(3) 0.62352(2) 0.01602(12) Uani 1 1 d . . . . .
P3 P 0.59312(3) 0.31509(3) 0.62564(2) 0.01631(12) Uani 1 1 d . . . . .
P4 P 0.60607(3) 0.27313(4) 0.54040(2) 0.02228(14) Uani 1 1 d . . . . .
P1 P 0.38843(3) 0.21515(4) 0.54251(2) 0.02225(14) Uani 1 1 d . . . . .
C77 C 0.46757(11) 0.33285(14) 0.58294(5) 0.0165(5) Uani 1 1 d . . . . .
C69 C 0.52878(11) 0.16351(12) 0.58491(5) 0.0158(5) Uani 1 1 d . . . . .
C102 C 0.54415(11) -0.32249(13) 0.67771(5) 0.0181(5) Uani 1 1 d . . . . .
C107 C 0.57475(11) -0.42881(13) 0.71574(5) 0.0172(5) Uani 1 1 d . . . . .
C97 C 0.46333(12) -0.16147(14) 0.67505(5) 0.0184(5) Uani 1 1 d . . . . .
C85 C 0.42820(11) -0.04796(13) 0.70905(6) 0.0188(5) Uani 1 1 d . . . . .
C108 C 0.56396(13) -0.49732(14) 0.72319(6) 0.0227(5) Uani 1 1 d . . . . .
H108 H 0.523415 -0.514108 0.724202 0.027 Uiso 1 1 calc R U . . .
C103 C 0.58239(11) -0.26253(14) 0.67889(6) 0.0191(5) Uani 1 1 d . . . . .
H103 H 0.595269 -0.239686 0.696132 0.023 Uiso 1 1 calc R U . . .
C113 C 0.44989(11) -0.41424(13) 0.69553(5) 0.0175(5) Uani 1 1 d . . . . .
C98 C 0.42400(11) -0.22081(14) 0.67550(6) 0.0187(5) Uani 1 1 d . . . . .
H98 H 0.407752 -0.242151 0.692439 0.022 Uiso 1 1 calc R U . . .
C101 C 0.47670(13) -0.14709(15) 0.64496(6) 0.0243(6) Uani 1 1 d . . . . .
H101 H 0.501701 -0.110835 0.637952 0.029 Uiso 1 1 calc R U . . .
C41 C 0.62072(11) 0.40408(13) 0.62252(6) 0.0194(5) Uani 1 1 d . . . . .
C96 C 0.61195(12) -0.09426(14) 0.70175(6) 0.0218(5) Uani 1 1 d . . . . .
H96 H 0.614254 -0.130072 0.715790 0.026 Uiso 1 1 calc R U . . .
C91 C 0.55514(12) -0.06966(13) 0.69285(6) 0.0198(5) Uani 1 1 d . . . . .
C55 C 0.44151(12) 0.17736(13) 0.65646(6) 0.0189(5) Uani 1 1 d . . . . .
C57 C 0.36579(12) 0.10389(13) 0.61793(6) 0.0197(5) Uani 1 1 d . . . . .
C68 C 0.32776(12) 0.30808(14) 0.62639(6) 0.0216(5) Uani 1 1 d . . . . .
H68 H 0.356611 0.324984 0.612730 0.026 Uiso 1 1 calc R U . . .
C104 C 0.59762(12) -0.24328(16) 0.64993(6) 0.0246(6) Uani 1 1 d . . . . .
H104 H 0.622302 -0.205333 0.644447 0.029 Uiso 1 1 calc R U . . .
C47 C 0.54415(12) 0.32241(14) 0.65732(6) 0.0200(5) Uani 1 1 d . . . . .
C114 C 0.39232(12) -0.39580(15) 0.70584(6) 0.0237(6) Uani 1 1 d . . . . .
H114 H 0.388625 -0.361474 0.720467 0.028 Uiso 1 1 calc R U . . .
C35 C 0.65871(12) 0.26949(14) 0.64081(6) 0.0204(5) Uani 1 1 d . . . . .
C100 C 0.44588(14) -0.19674(16) 0.62746(6) 0.0279(6) Uani 1 1 d . . . . .
H100 H 0.446787 -0.199111 0.606763 0.033 Uiso 1 1 calc R U . . .
C51 C 0.48109(12) 0.34154(13) 0.65616(6) 0.0205(5) Uani 1 1 d . . . . .
H51 H 0.458024 0.349225 0.638936 0.025 Uiso 1 1 calc R U . . .
C99 C 0.41374(13) -0.24186(16) 0.64615(6) 0.0243(6) Uani 1 1 d . . . . .
H99 H 0.389474 -0.279703 0.640137 0.029 Uiso 1 1 calc R U . . .
C86 C 0.42078(13) -0.01133(15) 0.73503(6) 0.0252(6) Uani 1 1 d . . . . .
H86 H 0.447972 -0.019395 0.750771 0.030 Uiso 1 1 calc R U . . .
C63 C 0.33242(11) 0.24113(13) 0.63660(6) 0.0184(5) Uani 1 1 d . . . . .
C42 C 0.61471(13) 0.45265(14) 0.64460(6) 0.0241(6) Uani 1 1 d . . . . .
H42 H 0.597051 0.439775 0.662706 0.029 Uiso 1 1 calc R U . . .
C58 C 0.40717(13) 0.04970(14) 0.61642(6) 0.0228(5) Uani 1 1 d . . . . .
H58 H 0.449190 0.058179 0.619718 0.027 Uiso 1 1 calc R U . . .
C64 C 0.28918(12) 0.21661(15) 0.65643(6) 0.0239(6) Uani 1 1 d . . . . .
H64 H 0.292250 0.170974 0.663637 0.029 Uiso 1 1 calc R U . . .
C46 C 0.64589(13) 0.42485(15) 0.59605(6) 0.0251(6) Uani 1 1 d . . . . .
H46 H 0.650106 0.392439 0.580687 0.030 Uiso 1 1 calc R U . . .
C56 C 0.50468(12) 0.15857(13) 0.65673(6) 0.0216(5) Uani 1 1 d . . . . .
H56 H 0.529547 0.151032 0.640081 0.026 Uiso 1 1 calc R U . . .
C90 C 0.38730(13) -0.03510(15) 0.68638(6) 0.0249(6) Uani 1 1 d . . . . .
H90 H 0.391209 -0.059573 0.668541 0.030 Uiso 1 1 calc R U . . .
C106 C 0.53619(13) -0.33968(15) 0.64739(6) 0.0230(5) Uani 1 1 d . . . . .
H106 H 0.512962 -0.376914 0.639925 0.028 Uiso 1 1 calc R U . . .
C54 C 0.42225(13) 0.18344(15) 0.68634(6) 0.0241(6) Uani 1 1 d . . . . .
H54 H 0.382579 0.195498 0.692799 0.029 Uiso 1 1 calc R U . . .
C105 C 0.56953(14) -0.29064(16) 0.63056(6) 0.0274(6) Uani 1 1 d . . . . .
H105 H 0.572426 -0.289843 0.609883 0.033 Uiso 1 1 calc R U . . .
C48 C 0.56065(14) 0.31610(15) 0.68763(6) 0.0259(6) Uani 1 1 d . . . . .
H48 H 0.599617 0.304018 0.694999 0.031 Uiso 1 1 calc R U . . .
C121 C 0.69678(12) -0.22155(14) 0.75678(6) 0.0215(5) Uani 1 1 d . . . . .
C109 C 0.61266(14) -0.54114(15) 0.72914(7) 0.0296(6) Uani 1 1 d . . . . .
H109 H 0.604907 -0.587523 0.734440 0.036 Uiso 1 1 calc R U . . .
C79 C 0.44545(14) 0.46366(15) 0.58329(6) 0.0267(6) Uani 1 1 d . . . . .
C36 C 0.66463(12) 0.19989(14) 0.63388(6) 0.0240(6) Uani 1 1 d . . . . .
H36 H 0.635416 0.178545 0.621580 0.029 Uiso 1 1 calc R U . . .
C112 C 0.63515(12) -0.40564(15) 0.71487(6) 0.0230(5) Uani 1 1 d . . . . .
H112 H 0.643313 -0.358865 0.710408 0.028 Uiso 1 1 calc R U . . .
C87 C 0.37442(14) 0.03666(16) 0.73831(7) 0.0299(6) Uani 1 1 d . . . . .
H87 H 0.370203 0.061110 0.756133 0.036 Uiso 1 1 calc R U . . .
C49 C 0.50783(15) 0.33129(16) 0.70458(6) 0.0309(7) Uani 1 1 d . . . . .
H49 H 0.505591 0.330967 0.725275 0.037 Uiso 1 1 calc R U . . .
C59 C 0.38763(15) -0.01660(15) 0.61013(7) 0.0285(6) Uani 1 1 d . . . . .
H59 H 0.416277 -0.053049 0.608929 0.034 Uiso 1 1 calc R U . . .
C53 C 0.47302(14) 0.16825(16) 0.70456(7) 0.0301(6) Uani 1 1 d . . . . .
H53 H 0.473010 0.168199 0.725283 0.036 Uiso 1 1 calc R U . . .
C29 C 0.68140(13) 0.23271(15) 0.54398(6) 0.0264(6) Uani 1 1 d . . . . .
C50 C 0.45912(14) 0.34698(15) 0.68526(6) 0.0272(6) Uani 1 1 d . . . . .
H50 H 0.418866 0.359022 0.690826 0.033 Uiso 1 1 calc R U . . .
C52 C 0.52351(14) 0.15322(15) 0.68645(7) 0.0279(6) Uani 1 1 d . . . . .
H52 H 0.563223 0.141545 0.692975 0.033 Uiso 1 1 calc R U . . .
C118 C 0.45451(12) -0.46586(14) 0.67442(6) 0.0219(5) Uani 1 1 d . . . . .
H118 H 0.493418 -0.479860 0.667616 0.026 Uiso 1 1 calc R U . . .
C7 C 0.31296(13) 0.25290(16) 0.54857(6) 0.0259(6) Uani 1 1 d . . . . .
C67 C 0.28085(13) 0.35065(15) 0.63612(7) 0.0272(6) Uani 1 1 d . . . . .
H67 H 0.278392 0.396753 0.629404 0.033 Uiso 1 1 calc R U . . .
C95 C 0.66520(13) -0.06665(15) 0.69017(7) 0.0285(6) Uani 1 1 d . . . . .
H95 H 0.703636 -0.083891 0.696210 0.034 Uiso 1 1 calc R U . . .
C81 C 0.48577(16) 0.57999(16) 0.58460(6) 0.0310(6) Uani 1 1 d . . . . .
H81 H 0.519888 0.609947 0.585105 0.037 Uiso 1 1 calc R U . . .
C126 C 0.72039(14) -0.15927(16) 0.76721(7) 0.0288(6) Uani 1 1 d . . . . .
H126 H 0.693568 -0.122374 0.771553 0.035 Uiso 1 1 calc R U . . .
C62 C 0.30441(13) 0.09060(15) 0.61271(7) 0.0276(6) Uani 1 1 d . . . . .
H62 H 0.275743 0.127124 0.613181 0.033 Uiso 1 1 calc R U . . .
C78 C 0.45649(13) 0.39005(16) 0.58294(6) 0.0247(6) Uani 1 1 d . . . . .
C23 C 0.62116(14) 0.35650(16) 0.52306(6) 0.0276(6) Uani 1 1 d . . . . .
C110 C 0.67211(14) -0.51797(16) 0.72743(7) 0.0313(7) Uani 1 1 d . . . . .
H110 H 0.705012 -0.548479 0.731044 0.038 Uiso 1 1 calc R U . . .
C13 C 0.41267(14) 0.26005(17) 0.50987(6) 0.0290(6) Uani 1 1 d . . . . .
C88 C 0.33422(13) 0.04879(16) 0.71543(7) 0.0301(6) Uani 1 1 d . . . . .
H88 H 0.302370 0.081423 0.717577 0.036 Uiso 1 1 calc R U . . .
C22 C 0.53649(14) 0.16573(16) 0.51240(7) 0.0293(6) Uani 1 1 d . . . . .
H22 H 0.523685 0.145084 0.530151 0.035 Uiso 1 1 calc R U . . .
C65 C 0.24207(13) 0.25829(17) 0.66558(7) 0.0302(6) Uani 1 1 d . . . . .
H65 H 0.212417 0.240987 0.678754 0.036 Uiso 1 1 calc R U . . .
C92 C 0.55253(13) -0.01539(15) 0.67305(7) 0.0273(6) Uani 1 1 d . . . . .
H92 H 0.514281 0.003133 0.667438 0.033 Uiso 1 1 calc R U . . .
C117 C 0.40260(14) -0.49661(16) 0.66343(7) 0.0288(6) Uani 1 1 d . . . . .
H117 H 0.406104 -0.531072 0.648845 0.035 Uiso 1 1 calc R U . . .
C111 C 0.68316(13) -0.45004(17) 0.72043(7) 0.0299(6) Uani 1 1 d . . . . .
H111 H 0.723837 -0.433666 0.719420 0.036 Uiso 1 1 calc R U . . .
C18 C 0.57440(14) 0.22528(16) 0.50996(6) 0.0279(6) Uani 1 1 d . . . . .
C40 C 0.70236(13) 0.29985(16) 0.65873(7) 0.0281(6) Uani 1 1 d . . . . .
H40 H 0.699197 0.347250 0.663467 0.034 Uiso 1 1 calc R U . . .
C89 C 0.34090(13) 0.01303(16) 0.68951(7) 0.0295(6) Uani 1 1 d . . . . .
H89 H 0.313695 0.021386 0.673799 0.035 Uiso 1 1 calc R U . . .
C71 C 0.58166(14) 0.04563(16) 0.58231(7) 0.0301(6) Uani 1 1 d . . . . .
C17 C 0.44996(15) 0.32063(17) 0.51038(7) 0.0313(7) Uani 1 1 d . . . . .
H17 H 0.463092 0.344159 0.527413 0.038 Uiso 1 1 calc R U . . .
C115 C 0.34049(13) -0.42728(17) 0.69484(8) 0.0346(7) Uani 1 1 d . . . . .
H115 H 0.301515 -0.414380 0.701942 0.041 Uiso 1 1 calc R U . . .
C93 C 0.60590(15) 0.01161(17) 0.66152(8) 0.0352(7) Uani 1 1 d . . . . .
H93 H 0.603962 0.048074 0.647765 0.042 Uiso 1 1 calc R U . . .
C1 C 0.37228(14) 0.12857(16) 0.52887(7) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.40641(15) 0.07505(16) 0.54026(7) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.434480 0.083643 0.555596 0.040 Uiso 1 1 calc R U . . .
C70 C 0.55178(14) 0.11244(17) 0.58311(7) 0.0299(6) Uani 1 1 d . . . . .
C80 C 0.49439(15) 0.50944(15) 0.58494(6) 0.0297(6) Uani 1 1 d . . . . .
H80 H 0.534575 0.491723 0.586323 0.036 Uiso 1 1 calc R U . . .
C28 C 0.58147(15) 0.41026(16) 0.52939(7) 0.0310(6) Uani 1 1 d . . . . .
H28 H 0.549813 0.403681 0.543233 0.037 Uiso 1 1 calc R U . . .
C12 C 0.30489(15) 0.32389(17) 0.54544(7) 0.0329(7) Uani 1 1 d . . . . .
H12 H 0.337312 0.351528 0.538344 0.039 Uiso 1 1 calc R U . . .
C94 C 0.66219(14) -0.01442(16) 0.66999(8) 0.0352(7) Uani 1 1 d . . . . .
H94 H 0.698500 0.003851 0.661842 0.042 Uiso 1 1 calc R U . . .
C84 C 0.38714(16) 0.49155(17) 0.58227(7) 0.0351(7) Uani 1 1 d . . . . .
H84 H 0.352827 0.461937 0.581313 0.042 Uiso 1 1 calc R U . . .
C66 C 0.23795(14) 0.32585(17) 0.65551(7) 0.0324(7) Uani 1 1 d . . . . .
H66 H 0.205772 0.354692 0.661964 0.039 Uiso 1 1 calc R U . . .
C45 C 0.66505(14) 0.49259(15) 0.59174(7) 0.0296(6) Uani 1 1 d . . . . .
H45 H 0.681876 0.506129 0.573535 0.035 Uiso 1 1 calc R U . . .
C43 C 0.63437(14) 0.52005(15) 0.64039(7) 0.0301(6) Uani 1 1 d . . . . .
H43 H 0.630469 0.552534 0.655753 0.036 Uiso 1 1 calc R U . . .
C60 C 0.32663(15) -0.02943(15) 0.60564(7) 0.0328(7) Uani 1 1 d . . . . .
H60 H 0.313177 -0.074910 0.601742 0.039 Uiso 1 1 calc R U . . .
C122 C 0.73817(14) -0.27419(16) 0.75018(7) 0.0308(6) Uani 1 1 d . . . . .
H122 H 0.723447 -0.316910 0.743056 0.037 Uiso 1 1 calc R U . . .
C39 C 0.75043(14) 0.26138(18) 0.66973(7) 0.0350(7) Uani 1 1 d . . . . .
H39 H 0.779577 0.282303 0.682201 0.042 Uiso 1 1 calc R U . . .
C116 C 0.34547(14) -0.47764(17) 0.67347(8) 0.0347(7) Uani 1 1 d . . . . .
H116 H 0.309999 -0.498913 0.665796 0.042 Uiso 1 1 calc R U . . .
C44 C 0.65936(14) 0.53991(15) 0.61420(7) 0.0292(6) Uani 1 1 d . . . . .
H44 H 0.672674 0.585924 0.611508 0.035 Uiso 1 1 calc R U . . .
C124 C 0.82268(14) -0.20322(19) 0.76442(7) 0.0366(8) Uani 1 1 d . . . . .
H124 H 0.865251 -0.197008 0.766903 0.044 Uiso 1 1 calc R U . . .
C37 C 0.71302(14) 0.16154(16) 0.64486(7) 0.0312(7) Uani 1 1 d . . . . .
H37 H 0.716542 0.114132 0.640207 0.037 Uiso 1 1 calc R U . . .
C125 C 0.78274(15) -0.15097(18) 0.77126(7) 0.0343(7) Uani 1 1 d . . . . .
H125 H 0.797944 -0.108870 0.778809 0.041 Uiso 1 1 calc R U . . .
C61 C 0.28499(15) 0.02383(16) 0.60681(8) 0.0347(7) Uani 1 1 d . . . . .
H61 H 0.243031 0.014868 0.603579 0.042 Uiso 1 1 calc R U . . .
C38 C 0.75585(14) 0.19260(17) 0.66253(8) 0.0348(7) Uani 1 1 d . . . . .
H38 H 0.789199 0.166619 0.669765 0.042 Uiso 1 1 calc R U . . .
C76 C 0.54783(16) -0.01566(16) 0.58037(8) 0.0366(7) Uani 1 1 d . . . . .
H76 H 0.504822 -0.012751 0.578627 0.044 Uiso 1 1 calc R U . . .
C21 C 0.52107(16) 0.14243(19) 0.48381(7) 0.0380(8) Uani 1 1 d . . . . .
H21 H 0.496015 0.104180 0.479155 0.046 Uiso 1 1 calc R U . . .
C82 C 0.42794(18) 0.60662(17) 0.58354(7) 0.0383(8) Uani 1 1 d . . . . .
H82 H 0.421828 0.654946 0.583416 0.046 Uiso 1 1 calc R U . . .
C123 C 0.80005(15) -0.26486(19) 0.75388(8) 0.0373(7) Uani 1 1 d . . . . .
H123 H 0.827329 -0.301062 0.749155 0.045 Uiso 1 1 calc R U . . .
C34 C 0.71753(15) 0.24954(18) 0.56748(7) 0.0344(7) Uani 1 1 d . . . . .
H34 H 0.704854 0.284864 0.580429 0.041 Uiso 1 1 calc R U . . .
C8 C 0.26542(14) 0.21377(18) 0.55951(7) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.270266 0.165582 0.561897 0.040 Uiso 1 1 calc R U . . .
C14 C 0.40318(16) 0.2427(2) 0.47960(7) 0.0379(8) Uani 1 1 d . . . . .
H14 H 0.379779 0.205262 0.472437 0.045 Uiso 1 1 calc R U . . .
C24 C 0.66815(15) 0.36769(19) 0.50326(7) 0.0364(7) Uani 1 1 d . . . . .
H24 H 0.696123 0.331815 0.499035 0.044 Uiso 1 1 calc R U . . .
C32 C 0.79133(15) 0.16428(18) 0.55362(8) 0.0378(8) Uani 1 1 d . . . . .
H32 H 0.828589 0.140858 0.557049 0.045 Uiso 1 1 calc R U . . .
C27 C 0.58785(18) 0.47362(18) 0.51558(8) 0.0399(8) Uani 1 1 d . . . . .
H27 H 0.560275 0.509865 0.519828 0.048 Uiso 1 1 calc R U . . .
C19 C 0.58296(16) 0.2382(2) 0.47943(7) 0.0378(8) Uani 1 1 d . . . . .
H19 H 0.606350 0.274392 0.471207 0.045 Uiso 1 1 calc R U . . .
C30 C 0.70205(16) 0.18213(19) 0.52493(8) 0.0395(8) Uani 1 1 d . . . . .
H30 H 0.678651 0.171116 0.508140 0.047 Uiso 1 1 calc R U . . .
C16 C 0.46399(17) 0.3396(2) 0.48121(7) 0.0412(8) Uani 1 1 d . . . . .
H16 H 0.488285 0.377498 0.475324 0.049 Uiso 1 1 calc R U . . .
C33 C 0.77226(16) 0.2157(2) 0.57256(8) 0.0406(8) Uani 1 1 d . . . . .
H33 H 0.796535 0.227699 0.588936 0.049 Uiso 1 1 calc R U . . .
C25 C 0.67434(17) 0.4312(2) 0.48961(8) 0.0437(9) Uani 1 1 d . . . . .
H25 H 0.706332 0.438469 0.476008 0.052 Uiso 1 1 calc R U . . .
C26 C 0.63411(18) 0.48374(19) 0.49579(8) 0.0444(9) Uani 1 1 d . . . . .
H26 H 0.638349 0.526952 0.486366 0.053 Uiso 1 1 calc R U . . .
C9 C 0.21046(16) 0.2451(2) 0.56701(8) 0.0427(9) Uani 1 1 d . . . . .
H9 H 0.178126 0.218107 0.574653 0.051 Uiso 1 1 calc R U . . .
C11 C 0.24974(16) 0.35394(19) 0.55266(7) 0.0393(8) Uani 1 1 d . . . . .
H11 H 0.244423 0.402035 0.550166 0.047 Uiso 1 1 calc R U . . .
C15 C 0.43507(18) 0.2915(2) 0.46246(8) 0.0461(9) Uani 1 1 d . . . . .
H15 H 0.436817 0.292007 0.441755 0.055 Uiso 1 1 calc R U . . .
C6 C 0.33003(16) 0.1150(2) 0.50676(8) 0.0418(8) Uani 1 1 d . . . . .
H6 H 0.305219 0.150959 0.499317 0.050 Uiso 1 1 calc R U . . .
C10 C 0.20279(15) 0.3151(2) 0.56336(8) 0.0403(8) Uani 1 1 d . . . . .
H10 H 0.165137 0.336106 0.568262 0.048 Uiso 1 1 calc R U . . .
C20 C 0.55017(17) 0.1871(2) 0.46359(7) 0.0450(9) Uani 1 1 d . . . . .
H20 H 0.548104 0.183470 0.442943 0.054 Uiso 1 1 calc R U . . .
C75 C 0.57452(19) -0.07952(19) 0.58090(9) 0.0459(9) Uani 1 1 d . . . . .
H75 H 0.550363 -0.119821 0.579243 0.055 Uiso 1 1 calc R U . . .
C31 C 0.75623(17) 0.1475(2) 0.53002(8) 0.0445(9) Uani 1 1 d . . . . .
H31 H 0.768957 0.112158 0.517108 0.053 Uiso 1 1 calc R U . . .
C83 C 0.37869(18) 0.56244(19) 0.58265(9) 0.0442(9) Uani 1 1 d . . . . .
H83 H 0.338592 0.580685 0.582292 0.053 Uiso 1 1 calc R U . . .
C74 C 0.6377(2) -0.0844(2) 0.58392(9) 0.0510(10) Uani 1 1 d . . . . .
H74 H 0.656869 -0.128088 0.585041 0.061 Uiso 1 1 calc R U . . .
C72 C 0.64494(16) 0.0395(2) 0.58431(8) 0.0412(8) Uani 1 1 d . . . . .
H72 H 0.669622 0.079542 0.585016 0.049 Uiso 1 1 calc R U . . .
C3 C 0.39970(19) 0.00848(19) 0.52929(9) 0.0484(9) Uani 1 1 d . . . . .
H3 H 0.422901 -0.028131 0.537311 0.058 Uiso 1 1 calc R U . . .
C5 C 0.32455(19) 0.0487(2) 0.49575(9) 0.0561(12) Uani 1 1 d . . . . .
H5 H 0.296519 0.039703 0.480443 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3595(2) -0.0041(2) 0.50687(10) 0.0580(12) Uani 1 1 d . . . . .
H4 H 0.355825 -0.049145 0.499056 0.070 Uiso 1 1 calc R U . . .
C73 C 0.67171(18) -0.0252(2) 0.58525(10) 0.0552(11) Uani 1 1 d . . . . .
H73 H 0.714708 -0.028531 0.586867 0.066 Uiso 1 1 calc R U . . .
C119 C 0.57994(12) -0.23924(12) 0.75152(5) 0.0142(4) Uani 1 1 d . . . . .
C120 C 0.63189(13) -0.23161(13) 0.75342(6) 0.0209(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
Cu4 Cu5 2.4454(6) . ?
Cu4 P5 2.2789(6) 3_656 ?
Cu4 P5 2.2788(6) . ?
Cu4 C119 2.101(3) 3_656 ?
Cu4 C119 2.101(3) . ?
Cu5 P6 2.2879(7) . ?
Cu5 P6 2.2878(7) 3_656 ?
Cu5 C119 2.183(2) . ?
Cu5 C119 2.183(2) 3_656 ?
Cu1 Cu2 2.4593(5) . ?
Cu1 P2 2.2828(7) . ?
Cu1 P1 2.2901(8) . ?
Cu1 C77 2.102(3) . ?
Cu1 C69 2.160(3) . ?
Cu2 P3 2.2895(7) . ?
Cu2 P4 2.2897(7) . ?
Cu2 C77 2.204(3) . ?
Cu2 C69 2.191(2) . ?
Fe3 C102 2.037(3) . ?
Fe3 C97 2.038(3) . ?
Fe3 C103 2.038(3) . ?
Fe3 C98 2.050(3) . ?
Fe3 C101 2.028(3) . ?
Fe3 C104 2.046(3) . ?
Fe3 C100 2.044(3) . ?
Fe3 C99 2.058(3) . ?
Fe3 C106 2.037(3) . ?
Fe3 C105 2.044(3) . ?
Fe2 C55 2.040(3) . ?
Fe2 C47 2.044(3) . ?
Fe2 C51 2.050(3) . ?
Fe2 C56 2.040(3) . ?
Fe2 C54 2.042(3) . ?
Fe2 C48 2.038(3) . ?
Fe2 C49 2.037(3) . ?
Fe2 C53 2.054(3) . ?
Fe2 C50 2.050(3) . ?
Fe2 C52 2.047(3) . ?
Fe1 C13 2.031(3) . ?
Fe1 C22 2.047(3) . ?
Fe1 C18 2.036(3) . ?
Fe1 C17 2.038(3) . ?
Fe1 C21 2.048(4) . ?
Fe1 C14 2.034(3) . ?
Fe1 C19 2.026(3) . ?
Fe1 C16 2.042(4) . ?
Fe1 C15 2.030(4) . ?
Fe1 C20 2.032(3) . ?
P5 C102 1.817(3) . ?
P5 C107 1.830(3) . ?
P5 C113 1.826(3) . ?
P6 C97 1.814(3) . ?
P6 C85 1.837(3) . ?
P6 C91 1.838(3) . ?
P2 C55 1.818(3) . ?
P2 C57 1.837(3) . ?
P2 C63 1.827(3) . ?
P3 C41 1.840(3) . ?
P3 C47 1.813(3) . ?
P3 C35 1.830(3) . ?
P4 C29 1.840(3) . ?
P4 C23 1.837(3) . ?
P4 C18 1.816(3) . ?
P1 C7 1.835(3) . ?
P1 C13 1.813(3) . ?
P1 C1 1.832(3) . ?
C77 C78 1.139(4) . ?
C69 C70 1.118(4) . ?
C102 C103 1.439(4) . ?
C102 C106 1.440(4) . ?
C107 C108 1.396(4) . ?
C107 C112 1.402(4) . ?
C97 C98 1.442(4) . ?
C97 C101 1.438(4) . ?
C85 C86 1.397(4) . ?
C85 C90 1.397(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.395(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.419(4) . ?
C113 C114 1.397(4) . ?
C113 C118 1.398(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.425(4) . ?
C101 H101 0.9500 . ?
C101 C100 1.427(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.393(4) . ?
C96 H96 0.9500 . ?
C96 C91 1.398(4) . ?
C96 C95 1.393(4) . ?
C91 C92 1.394(4) . ?
C55 C56 1.436(4) . ?
C55 C54 1.438(4) . ?
C57 C58 1.394(4) . ?
C57 C62 1.394(4) . ?
C68 H68 0.9500 . ?
C68 C63 1.388(4) . ?
C68 C67 1.395(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.421(4) . ?
C47 C51 1.436(4) . ?
C47 C48 1.441(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.388(4) . ?
C35 C36 1.397(4) . ?
C35 C40 1.394(4) . ?
C100 H100 0.9500 . ?
C100 C99 1.415(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.422(4) . ?
C99 H99 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.390(4) . ?
C63 C64 1.399(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.398(4) . ?
C56 H56 0.9500 . ?
C56 C52 1.427(4) . ?
C90 H90 0.9500 . ?
C90 C89 1.392(4) . ?
C106 H106 0.9500 . ?
C106 C105 1.429(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.425(4) . ?
C105 H105 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.427(4) . ?
C121 C126 1.402(4) . ?
C121 C122 1.403(4) . ?
C121 C120 1.447(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.384(4) . ?
C79 C78 1.453(4) . ?
C79 C80 1.398(4) . ?
C79 C84 1.392(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(4) . ?
C112 H112 0.9500 . ?
C112 C111 1.387(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.392(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.422(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.416(4) . ?
C29 C34 1.378(5) . ?
C29 C30 1.392(4) . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C118 H118 0.9500 . ?
C118 C117 1.383(4) . ?
C7 C12 1.400(4) . ?
C7 C8 1.386(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.383(4) . ?
C95 H95 0.9500 . ?
C95 C94 1.376(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.386(4) . ?
C81 C82 1.373(5) . ?
C126 H126 0.9500 . ?
C126 C125 1.392(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.394(4) . ?
C23 C28 1.393(4) . ?
C23 C24 1.392(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.382(5) . ?
C13 C17 1.436(5) . ?
C13 C14 1.443(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C18 1.431(4) . ?
C22 C21 1.427(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.390(4) . ?
C117 H117 0.9500 . ?
C117 C116 1.387(4) . ?
C111 H111 0.9500 . ?
C18 C19 1.434(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(4) . ?
C89 H89 0.9500 . ?
C71 C70 1.457(4) . ?
C71 C76 1.408(5) . ?
C71 C72 1.399(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.421(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.390(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.392(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.399(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
C80 H80 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(5) . ?
C94 H94 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.392(5) . ?
C66 H66 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(5) . ?
C116 H116 0.9500 . ?
C44 H44 0.9500 . ?
C124 H124 0.9500 . ?
C124 C125 1.379(5) . ?
C124 C123 1.385(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(4) . ?
C125 H125 0.9500 . ?
C61 H61 0.9500 . ?
C38 H38 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.422(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(5) . ?
C123 H123 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.391(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.418(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(5) . ?
C32 C31 1.368(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.427(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.420(5) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.370(5) . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.391(5) . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.398(6) . ?
C31 H31 0.9500 . ?
C83 H83 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.375(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C73 H73 0.9500 . ?
C119 C120 1.154(4) . ?

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
P5 Cu4 Cu5 124.981(18) . . ?
P5 Cu4 Cu5 124.980(18) 3_656 . ?
P5 Cu4 P5 110.04(4) . 3_656 ?
C119 Cu4 Cu5 56.79(6) 3_656 . ?
C119 Cu4 Cu5 56.79(6) . . ?
C119 Cu4 P5 103.01(6) 3_656 3_656 ?
C119 Cu4 P5 113.76(6) . 3_656 ?
C119 Cu4 P5 113.76(6) 3_656 . ?
C119 Cu4 P5 103.01(6) . . ?
C119 Cu4 C119 113.57(13) 3_656 . ?
P6 Cu5 Cu4 119.854(19) 3_656 . ?
P6 Cu5 Cu4 119.851(19) . . ?
P6 Cu5 P6 120.29(4) 3_656 . ?
C119 Cu5 Cu4 53.63(7) 3_656 . ?
C119 Cu5 Cu4 53.63(7) . . ?
C119 Cu5 P6 114.71(6) 3_656 3_656 ?
C119 Cu5 P6 99.92(6) 3_656 . ?
C119 Cu5 P6 114.71(6) . . ?
C119 Cu5 P6 99.92(6) . 3_656 ?
C119 Cu5 C119 107.27(13) . 3_656 ?
P2 Cu1 Cu2 124.82(2) . . ?
P2 Cu1 P1 110.14(3) . . ?
P1 Cu1 Cu2 125.05(2) . . ?
C77 Cu1 Cu2 57.14(7) . . ?
C77 Cu1 P2 114.09(7) . . ?
C77 Cu1 P1 102.25(7) . . ?
C77 Cu1 C69 113.29(9) . . ?
C69 Cu1 Cu2 56.19(6) . . ?
C69 Cu1 P2 101.25(7) . . ?
C69 Cu1 P1 116.32(6) . . ?
P3 Cu2 Cu1 119.68(2) . . ?
P3 Cu2 P4 121.84(3) . . ?
P4 Cu2 Cu1 118.47(2) . . ?
C77 Cu2 Cu1 53.24(7) . . ?
C77 Cu2 P3 98.34(6) . . ?
C77 Cu2 P4 115.32(6) . . ?
C69 Cu2 Cu1 55.00(7) . . ?
C69 Cu2 P3 114.36(7) . . ?
C69 Cu2 P4 98.90(6) . . ?
C69 Cu2 C77 108.20(9) . . ?
C102 Fe3 C97 124.33(10) . . ?
C102 Fe3 C103 41.35(10) . . ?
C102 Fe3 C98 107.72(10) . . ?
C102 Fe3 C104 69.21(11) . . ?
C102 Fe3 C100 156.29(12) . . ?
C102 Fe3 C99 121.51(11) . . ?
C102 Fe3 C105 69.17(11) . . ?
C97 Fe3 C103 107.06(10) . . ?
C97 Fe3 C98 41.33(10) . . ?
C97 Fe3 C104 120.46(11) . . ?
C97 Fe3 C100 69.23(11) . . ?
C97 Fe3 C99 69.06(11) . . ?
C97 Fe3 C105 155.67(12) . . ?
C103 Fe3 C98 122.11(10) . . ?
C103 Fe3 C104 40.67(10) . . ?
C103 Fe3 C100 160.64(12) . . ?
C103 Fe3 C99 157.71(11) . . ?
C103 Fe3 C105 68.56(11) . . ?
C98 Fe3 C99 40.58(10) . . ?
C101 Fe3 C102 161.56(11) . . ?
C101 Fe3 C97 41.42(10) . . ?
C101 Fe3 C103 123.76(11) . . ?
C101 Fe3 C98 69.18(11) . . ?
C101 Fe3 C104 106.20(12) . . ?
C101 Fe3 C100 41.02(12) . . ?
C101 Fe3 C99 68.72(12) . . ?
C101 Fe3 C106 155.29(11) . . ?
C101 Fe3 C105 119.71(12) . . ?
C104 Fe3 C98 157.14(11) . . ?
C104 Fe3 C99 160.42(11) . . ?
C100 Fe3 C98 68.43(11) . . ?
C100 Fe3 C104 123.61(12) . . ?
C100 Fe3 C99 40.37(12) . . ?
C106 Fe3 C102 41.40(10) . . ?
C106 Fe3 C97 161.95(11) . . ?
C106 Fe3 C103 69.31(11) . . ?
C106 Fe3 C98 124.55(11) . . ?
C106 Fe3 C104 69.04(12) . . ?
C106 Fe3 C100 120.13(12) . . ?
C106 Fe3 C99 107.23(12) . . ?
C106 Fe3 C105 41.00(11) . . ?
C105 Fe3 C98 161.25(12) . . ?
C105 Fe3 C104 40.65(12) . . ?
C105 Fe3 C100 106.57(12) . . ?
C105 Fe3 C99 124.11(12) . . ?
C55 Fe2 C47 124.41(11) . . ?
C55 Fe2 C51 108.10(11) . . ?
C55 Fe2 C56 41.19(10) . . ?
C55 Fe2 C54 41.26(11) . . ?
C55 Fe2 C53 68.96(11) . . ?
C55 Fe2 C50 121.94(11) . . ?
C55 Fe2 C52 68.98(11) . . ?
C47 Fe2 C51 41.06(10) . . ?
C47 Fe2 C53 157.01(12) . . ?
C47 Fe2 C50 68.87(11) . . ?
C47 Fe2 C52 122.16(12) . . ?
C51 Fe2 C53 159.79(12) . . ?
C56 Fe2 C47 107.98(11) . . ?
C56 Fe2 C51 123.20(11) . . ?
C56 Fe2 C54 69.07(12) . . ?
C56 Fe2 C53 68.61(12) . . ?
C56 Fe2 C50 158.64(12) . . ?
C56 Fe2 C52 40.87(11) . . ?
C54 Fe2 C47 161.28(11) . . ?
C54 Fe2 C51 123.97(11) . . ?
C54 Fe2 C53 40.70(11) . . ?
C54 Fe2 C50 106.77(12) . . ?
C54 Fe2 C52 68.50(12) . . ?
C48 Fe2 C55 161.13(11) . . ?
C48 Fe2 C47 41.34(11) . . ?
C48 Fe2 C51 69.16(12) . . ?
C48 Fe2 C56 123.57(12) . . ?
C48 Fe2 C54 155.80(11) . . ?
C48 Fe2 C53 120.22(12) . . ?
C48 Fe2 C50 68.92(12) . . ?
C48 Fe2 C52 106.49(12) . . ?
C49 Fe2 C55 156.93(12) . . ?
C49 Fe2 C47 69.11(11) . . ?
C49 Fe2 C51 68.65(12) . . ?
C49 Fe2 C56 159.69(13) . . ?
C49 Fe2 C54 120.25(12) . . ?
C49 Fe2 C48 41.01(12) . . ?
C49 Fe2 C53 105.81(13) . . ?
C49 Fe2 C50 40.73(13) . . ?
C49 Fe2 C52 122.43(13) . . ?
C50 Fe2 C51 40.61(11) . . ?
C50 Fe2 C53 122.73(13) . . ?
C52 Fe2 C51 158.91(12) . . ?
C52 Fe2 C53 40.40(13) . . ?
C52 Fe2 C50 158.86(12) . . ?
C13 Fe1 C22 107.30(12) . . ?
C13 Fe1 C18 125.64(11) . . ?
C13 Fe1 C17 41.33(13) . . ?
C13 Fe1 C21 118.87(14) . . ?
C13 Fe1 C14 41.59(12) . . ?
C13 Fe1 C16 69.50(14) . . ?
C13 Fe1 C20 153.60(15) . . ?
C22 Fe1 C21 40.80(12) . . ?
C18 Fe1 C22 41.05(12) . . ?
C18 Fe1 C17 108.42(13) . . ?
C18 Fe1 C21 69.42(13) . . ?
C18 Fe1 C16 120.76(15) . . ?
C17 Fe1 C22 121.57(12) . . ?
C17 Fe1 C21 155.54(13) . . ?
C17 Fe1 C16 40.75(12) . . ?
C14 Fe1 C22 124.85(14) . . ?
C14 Fe1 C18 163.09(13) . . ?
C14 Fe1 C17 69.21(14) . . ?
C14 Fe1 C21 105.45(15) . . ?
C14 Fe1 C16 69.10(16) . . ?
C19 Fe1 C13 163.83(13) . . ?
C19 Fe1 C22 68.96(14) . . ?
C19 Fe1 C18 41.35(12) . . ?
C19 Fe1 C17 126.15(15) . . ?
C19 Fe1 C21 69.27(15) . . ?
C19 Fe1 C14 153.48(13) . . ?
C19 Fe1 C16 107.29(16) . . ?
C19 Fe1 C15 119.24(15) . . ?
C19 Fe1 C20 41.18(14) . . ?
C16 Fe1 C22 156.48(14) . . ?
C16 Fe1 C21 161.53(14) . . ?
C15 Fe1 C13 69.35(14) . . ?
C15 Fe1 C22 161.66(15) . . ?
C15 Fe1 C18 155.27(15) . . ?
C15 Fe1 C17 68.57(14) . . ?
C15 Fe1 C21 123.81(15) . . ?
C15 Fe1 C14 40.84(15) . . ?
C15 Fe1 C16 40.82(16) . . ?
C15 Fe1 C20 106.04(16) . . ?
C20 Fe1 C22 68.50(14) . . ?
C20 Fe1 C18 69.34(13) . . ?
C20 Fe1 C17 163.04(15) . . ?
C20 Fe1 C21 40.80(15) . . ?
C20 Fe1 C14 117.96(14) . . ?
C20 Fe1 C16 124.87(16) . . ?
C102 P5 Cu4 116.13(9) . . ?
C102 P5 C107 99.69(12) . . ?
C102 P5 C113 103.14(12) . . ?
C107 P5 Cu4 111.53(8) . . ?
C113 P5 Cu4 118.72(8) . . ?
C113 P5 C107 105.43(12) . . ?
C97 P6 Cu5 118.59(9) . . ?
C97 P6 C85 100.70(12) . . ?
C97 P6 C91 100.86(12) . . ?
C85 P6 Cu5 113.09(9) . . ?
C85 P6 C91 105.07(12) . . ?
C91 P6 Cu5 116.40(9) . . ?
C55 P2 Cu1 116.84(9) . . ?
C55 P2 C57 100.82(12) . . ?
C55 P2 C63 102.79(12) . . ?
C57 P2 Cu1 110.90(9) . . ?
C63 P2 Cu1 118.77(9) . . ?
C63 P2 C57 104.58(12) . . ?
C41 P3 Cu2 113.60(9) . . ?
C47 P3 Cu2 118.49(9) . . ?
C47 P3 C41 100.60(12) . . ?
C47 P3 C35 101.61(12) . . ?
C35 P3 Cu2 117.03(9) . . ?
C35 P3 C41 103.07(12) . . ?
C29 P4 Cu2 112.57(9) . . ?
C23 P4 Cu2 117.81(10) . . ?
C23 P4 C29 104.71(14) . . ?
C18 P4 Cu2 117.47(10) . . ?
C18 P4 C29 101.19(14) . . ?
C18 P4 C23 100.93(14) . . ?
C7 P1 Cu1 110.80(9) . . ?
C13 P1 Cu1 116.95(11) . . ?
C13 P1 C7 101.40(14) . . ?
C13 P1 C1 102.62(15) . . ?
C1 P1 Cu1 118.80(11) . . ?
C1 P1 C7 104.18(14) . . ?
Cu1 C77 Cu2 69.63(8) . . ?
C78 C77 Cu1 156.0(2) . . ?
C78 C77 Cu2 134.4(2) . . ?
Cu1 C69 Cu2 68.82(8) . . ?
C70 C69 Cu1 151.2(2) . . ?
C70 C69 Cu2 138.8(2) . . ?
P5 C102 Fe3 127.00(13) . . ?
C103 C102 Fe3 69.34(15) . . ?
C103 C102 P5 123.64(19) . . ?
C103 C102 C106 107.2(2) . . ?
C106 C102 Fe3 69.29(15) . . ?
C106 C102 P5 129.2(2) . . ?
C108 C107 P5 123.7(2) . . ?
C108 C107 C112 118.3(2) . . ?
C112 C107 P5 117.8(2) . . ?
P6 C97 Fe3 127.95(13) . . ?
C98 C97 Fe3 69.79(15) . . ?
C98 C97 P6 124.80(19) . . ?
C101 C97 Fe3 68.92(16) . . ?
C101 C97 P6 128.2(2) . . ?
C101 C97 C98 107.0(2) . . ?
C86 C85 P6 118.8(2) . . ?
C90 C85 P6 123.2(2) . . ?
C90 C85 C86 117.9(3) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 120.1(3) . . ?
C109 C108 H108 120.0 . . ?
Fe3 C103 H103 126.5 . . ?
C102 C103 Fe3 69.30(14) . . ?
C102 C103 H103 125.8 . . ?
C104 C103 Fe3 69.98(15) . . ?
C104 C103 C102 108.5(2) . . ?
C104 C103 H103 125.8 . . ?
C114 C113 P5 116.56(19) . . ?
C114 C113 C118 119.0(2) . . ?
C118 C113 P5 124.4(2) . . ?
Fe3 C98 H98 126.8 . . ?
C97 C98 Fe3 68.88(15) . . ?
C97 C98 H98 125.9 . . ?
C99 C98 Fe3 70.00(16) . . ?
C99 C98 C97 108.1(2) . . ?
C99 C98 H98 125.9 . . ?
Fe3 C101 H101 125.8 . . ?
C97 C101 Fe3 69.66(15) . . ?
C97 C101 H101 126.0 . . ?
C100 C101 Fe3 70.11(16) . . ?
C100 C101 C97 108.1(2) . . ?
C100 C101 H101 126.0 . . ?
C42 C41 P3 123.5(2) . . ?
C42 C41 C46 118.3(2) . . ?
C46 C41 P3 118.1(2) . . ?
C91 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C91 120.5(3) . . ?
C96 C91 P6 117.1(2) . . ?
C92 C91 P6 123.8(2) . . ?
C92 C91 C96 119.1(2) . . ?
P2 C55 Fe2 126.17(14) . . ?
C56 C55 Fe2 69.41(15) . . ?
C56 C55 P2 124.3(2) . . ?
C56 C55 C54 107.3(2) . . ?
C54 C55 Fe2 69.44(15) . . ?
C54 C55 P2 128.4(2) . . ?
C58 C57 P2 117.3(2) . . ?
C62 C57 P2 123.7(2) . . ?
C62 C57 C58 118.8(2) . . ?
C63 C68 H68 119.9 . . ?
C63 C68 C67 120.3(3) . . ?
C67 C68 H68 119.9 . . ?
Fe3 C104 H104 126.7 . . ?
C103 C104 Fe3 69.35(15) . . ?
C103 C104 H104 125.9 . . ?
C103 C104 C105 108.1(2) . . ?
C105 C104 Fe3 69.59(16) . . ?
C105 C104 H104 125.9 . . ?
P3 C47 Fe2 130.17(14) . . ?
C51 C47 Fe2 69.67(15) . . ?
C51 C47 P3 124.3(2) . . ?
C51 C47 C48 107.5(2) . . ?
C48 C47 Fe2 69.10(15) . . ?
C48 C47 P3 128.0(2) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 C113 120.4(3) . . ?
C115 C114 H114 119.8 . . ?
C36 C35 P3 117.2(2) . . ?
C40 C35 P3 124.1(2) . . ?
C40 C35 C36 118.7(3) . . ?
Fe3 C100 H100 126.6 . . ?
C101 C100 Fe3 68.87(15) . . ?
C101 C100 H100 125.8 . . ?
C99 C100 Fe3 70.33(16) . . ?
C99 C100 C101 108.5(2) . . ?
C99 C100 H100 125.8 . . ?
Fe2 C51 H51 126.7 . . ?
C47 C51 Fe2 69.26(15) . . ?
C47 C51 H51 125.9 . . ?
C50 C51 Fe2 69.69(16) . . ?
C50 C51 C47 108.2(2) . . ?
C50 C51 H51 125.9 . . ?
Fe3 C99 H99 127.0 . . ?
C98 C99 Fe3 69.41(15) . . ?
C98 C99 H99 125.8 . . ?
C100 C99 Fe3 69.31(16) . . ?
C100 C99 C98 108.3(2) . . ?
C100 C99 H99 125.8 . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(3) . . ?
C87 C86 H86 119.3 . . ?
C68 C63 P2 116.9(2) . . ?
C68 C63 C64 119.3(2) . . ?
C64 C63 P2 123.8(2) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.6 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C41 C46 H46 119.5 . . ?
C41 C46 C45 121.1(3) . . ?
C45 C46 H46 119.5 . . ?
Fe2 C56 H56 126.3 . . ?
C55 C56 Fe2 69.39(15) . . ?
C55 C56 H56 126.1 . . ?
C52 C56 Fe2 69.83(17) . . ?
C52 C56 C55 107.9(2) . . ?
C52 C56 H56 126.1 . . ?
C85 C90 H90 119.5 . . ?
C89 C90 C85 121.0(3) . . ?
C89 C90 H90 119.5 . . ?
Fe3 C106 H106 126.3 . . ?
C102 C106 Fe3 69.31(15) . . ?
C102 C106 H106 126.2 . . ?
C105 C106 Fe3 69.76(17) . . ?
C105 C106 C102 107.7(2) . . ?
C105 C106 H106 126.2 . . ?
Fe2 C54 H54 126.2 . . ?
C55 C54 Fe2 69.30(15) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 Fe2 70.10(16) . . ?
C53 C54 C55 108.1(3) . . ?
C53 C54 H54 125.9 . . ?
Fe3 C105 H105 126.9 . . ?
C104 C105 Fe3 69.76(16) . . ?
C104 C105 C106 108.6(2) . . ?
C104 C105 H105 125.7 . . ?
C106 C105 Fe3 69.23(16) . . ?
C106 C105 H105 125.7 . . ?
Fe2 C48 H48 126.3 . . ?
C47 C48 Fe2 69.56(15) . . ?
C47 C48 H48 126.2 . . ?
C49 C48 Fe2 69.47(16) . . ?
C49 C48 C47 107.6(3) . . ?
C49 C48 H48 126.2 . . ?
C126 C121 C122 117.7(3) . . ?
C126 C121 C120 121.2(3) . . ?
C122 C121 C120 121.1(3) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 C108 120.9(3) . . ?
C110 C109 H109 119.5 . . ?
C80 C79 C78 120.0(3) . . ?
C84 C79 C78 122.5(3) . . ?
C84 C79 C80 117.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C107 C112 H112 119.5 . . ?
C111 C112 C107 121.0(3) . . ?
C111 C112 H112 119.5 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.8(3) . . ?
C88 C87 H87 120.1 . . ?
Fe2 C49 H49 126.2 . . ?
C48 C49 Fe2 69.52(16) . . ?
C48 C49 H49 125.7 . . ?
C50 C49 Fe2 70.10(16) . . ?
C50 C49 C48 108.5(2) . . ?
C50 C49 H49 125.7 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(3) . . ?
C60 C59 H59 120.0 . . ?
Fe2 C53 H53 126.9 . . ?
C54 C53 Fe2 69.19(16) . . ?
C54 C53 H53 125.9 . . ?
C52 C53 Fe2 69.55(17) . . ?
C52 C53 C54 108.2(3) . . ?
C52 C53 H53 125.9 . . ?
C34 C29 P4 119.1(2) . . ?
C34 C29 C30 118.1(3) . . ?
C30 C29 P4 122.7(3) . . ?
Fe2 C50 H50 126.8 . . ?
C51 C50 Fe2 69.70(16) . . ?
C51 C50 H50 125.9 . . ?
C49 C50 Fe2 69.17(18) . . ?
C49 C50 C51 108.2(3) . . ?
C49 C50 H50 125.9 . . ?
Fe2 C52 H52 126.5 . . ?
C56 C52 Fe2 69.30(16) . . ?
C56 C52 H52 125.8 . . ?
C53 C52 Fe2 70.06(18) . . ?
C53 C52 C56 108.5(3) . . ?
C53 C52 H52 125.8 . . ?
C113 C118 H118 119.9 . . ?
C117 C118 C113 120.2(3) . . ?
C117 C118 H118 119.9 . . ?
C12 C7 P1 119.6(2) . . ?
C8 C7 P1 121.0(2) . . ?
C8 C7 C12 118.9(3) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.1(3) . . ?
C66 C67 H67 119.9 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 C96 120.1(3) . . ?
C94 C95 H95 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0(3) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 C121 120.7(3) . . ?
C125 C126 H126 119.7 . . ?
C57 C62 H62 119.9 . . ?
C57 C62 C61 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C77 C78 C79 177.2(3) . . ?
C28 C23 P4 117.4(2) . . ?
C24 C23 P4 123.7(3) . . ?
C24 C23 C28 118.9(3) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 C109 119.4(3) . . ?
C111 C110 H110 120.3 . . ?
P1 C13 Fe1 123.35(16) . . ?
C17 C13 Fe1 69.60(18) . . ?
C17 C13 P1 123.4(2) . . ?
C17 C13 C14 106.9(3) . . ?
C14 C13 Fe1 69.32(18) . . ?
C14 C13 P1 129.7(3) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.6(3) . . ?
C89 C88 H88 120.2 . . ?
Fe1 C22 H22 127.3 . . ?
C18 C22 Fe1 69.07(18) . . ?
C18 C22 H22 125.6 . . ?
C21 C22 Fe1 69.7(2) . . ?
C21 C22 H22 125.6 . . ?
C21 C22 C18 108.9(3) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.1(3) . . ?
C66 C65 H65 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0(3) . . ?
C93 C92 H92 120.0 . . ?
C118 C117 H117 119.7 . . ?
C118 C117 C116 120.7(3) . . ?
C116 C117 H117 119.7 . . ?
C112 C111 H111 119.8 . . ?
C110 C111 C112 120.3(3) . . ?
C110 C111 H111 119.8 . . ?
P4 C18 Fe1 127.20(16) . . ?
C22 C18 Fe1 69.88(18) . . ?
C22 C18 P4 125.3(2) . . ?
C22 C18 C19 107.1(3) . . ?
C19 C18 Fe1 68.94(19) . . ?
C19 C18 P4 127.6(3) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C90 C89 H89 119.9 . . ?
C88 C89 C90 120.3(3) . . ?
C88 C89 H89 119.9 . . ?
C76 C71 C70 121.3(3) . . ?
C72 C71 C70 121.5(3) . . ?
C72 C71 C76 117.2(3) . . ?
Fe1 C17 H17 127.1 . . ?
C13 C17 Fe1 69.07(18) . . ?
C13 C17 H17 125.6 . . ?
C16 C17 Fe1 69.8(2) . . ?
C16 C17 C13 108.7(3) . . ?
C16 C17 H17 125.6 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(3) . . ?
C116 C115 H115 119.9 . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C94 120.4(3) . . ?
C94 C93 H93 119.8 . . ?
C2 C1 P1 117.2(2) . . ?
C2 C1 C6 119.4(3) . . ?
C6 C1 P1 123.3(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C69 C70 C71 177.2(3) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 C79 121.7(3) . . ?
C81 C80 H80 119.2 . . ?
C23 C28 H28 119.8 . . ?
C23 C28 C27 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C95 C94 C93 119.9(3) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C79 C84 H84 119.7 . . ?
C83 C84 C79 120.6(3) . . ?
C83 C84 H84 119.7 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.1(3) . . ?
C61 C60 H60 120.0 . . ?
C121 C122 H122 119.5 . . ?
C123 C122 C121 121.0(3) . . ?
C123 C122 H122 119.5 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C117 C116 C115 119.5(3) . . ?
C117 C116 H116 120.2 . . ?
C115 C116 H116 120.2 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C125 C124 H124 120.4 . . ?
C125 C124 C123 119.3(3) . . ?
C123 C124 H124 120.4 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C126 C125 H125 119.7 . . ?
C124 C125 C126 120.7(3) . . ?
C124 C125 H125 119.7 . . ?
C62 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C60 C61 H61 119.9 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C71 C76 H76 118.7 . . ?
C75 C76 C71 122.6(3) . . ?
C75 C76 H76 118.7 . . ?
Fe1 C21 H21 126.7 . . ?
C22 C21 Fe1 69.53(19) . . ?
C22 C21 H21 126.3 . . ?
C20 C21 Fe1 69.0(2) . . ?
C20 C21 C22 107.3(3) . . ?
C20 C21 H21 126.3 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(3) . . ?
C83 C82 H82 120.3 . . ?
C122 C123 C124 120.6(3) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C29 C34 H34 119.4 . . ?
C29 C34 C33 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
Fe1 C14 H14 126.9 . . ?
C13 C14 Fe1 69.09(18) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 Fe1 69.4(2) . . ?
C15 C14 C13 107.7(3) . . ?
C15 C14 H14 126.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
Fe1 C19 H19 126.2 . . ?
C18 C19 Fe1 69.71(18) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 Fe1 69.6(2) . . ?
C20 C19 C18 108.0(3) . . ?
C20 C19 H19 126.0 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.4 . . ?
Fe1 C16 H16 126.8 . . ?
C17 C16 Fe1 69.45(19) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 Fe1 69.1(2) . . ?
C15 C16 C17 107.6(3) . . ?
C15 C16 H16 126.2 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
Fe1 C15 H15 126.3 . . ?
C14 C15 Fe1 69.7(2) . . ?
C14 C15 C16 109.1(3) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 Fe1 70.1(2) . . ?
C16 C15 H15 125.5 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
Fe1 C20 H20 126.5 . . ?
C21 C20 Fe1 70.23(19) . . ?
C21 C20 C19 108.7(3) . . ?
C21 C20 H20 125.6 . . ?
C19 C20 Fe1 69.18(19) . . ?
C19 C20 H20 125.6 . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C74 119.1(4) . . ?
C74 C75 H75 120.4 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C84 C83 H83 119.6 . . ?
C82 C83 C84 120.8(3) . . ?
C82 C83 H83 119.6 . . ?
C75 C74 H74 120.4 . . ?
C73 C74 C75 119.1(3) . . ?
C73 C74 H74 120.4 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(4) . . ?
C73 C72 H72 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C74 C73 C72 121.8(4) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
Cu4 C119 Cu5 69.58(8) . . ?
C120 C119 Cu4 154.1(2) . . ?
C120 C119 Cu5 136.2(2) . . ?
C119 C120 C121 178.2(3) . . ?

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
Cu4 P5 C102 Fe3 -60.07(18) . . . . ?
Cu4 P5 C102 C103 28.3(2) . . . . ?
Cu4 P5 C102 C106 -152.5(2) . . . . ?
Cu4 P5 C107 C108 99.1(2) . . . . ?
Cu4 P5 C107 C112 -75.8(2) . . . . ?
Cu4 P5 C113 C114 14.2(2) . . . . ?
Cu4 P5 C113 C118 -168.5(2) . . . . ?
Cu5 P6 C97 Fe3 -58.67(19) . . . . ?
Cu5 P6 C97 C98 31.8(3) . . . . ?
Cu5 P6 C97 C101 -150.6(2) . . . . ?
Cu5 P6 C85 C86 35.8(2) . . . . ?
Cu5 P6 C85 C90 -140.1(2) . . . . ?
Cu5 P6 C91 C96 23.8(2) . . . . ?
Cu5 P6 C91 C92 -158.9(2) . . . . ?
Cu1 P2 C55 Fe2 59.68(19) . . . . ?
Cu1 P2 C55 C56 -28.7(3) . . . . ?
Cu1 P2 C55 C54 151.1(2) . . . . ?
Cu1 P2 C57 C58 69.5(2) . . . . ?
Cu1 P2 C57 C62 -104.8(2) . . . . ?
Cu1 P2 C63 C68 -16.9(2) . . . . ?
Cu1 P2 C63 C64 164.4(2) . . . . ?
Cu1 P1 C7 C12 81.6(2) . . . . ?
Cu1 P1 C7 C8 -90.8(2) . . . . ?
Cu1 P1 C13 Fe1 60.9(2) . . . . ?
Cu1 P1 C13 C17 -25.3(3) . . . . ?
Cu1 P1 C13 C14 150.7(3) . . . . ?
Cu1 P1 C1 C2 -12.2(3) . . . . ?
Cu1 P1 C1 C6 171.2(2) . . . . ?
Cu2 P3 C41 C42 142.2(2) . . . . ?
Cu2 P3 C41 C46 -34.1(2) . . . . ?
Cu2 P3 C47 Fe2 54.8(2) . . . . ?
Cu2 P3 C47 C51 -36.7(3) . . . . ?
Cu2 P3 C47 C48 148.6(2) . . . . ?
Cu2 P3 C35 C36 -25.9(2) . . . . ?
Cu2 P3 C35 C40 154.3(2) . . . . ?
Cu2 P4 C29 C34 -45.9(3) . . . . ?
Cu2 P4 C29 C30 129.7(3) . . . . ?
Cu2 P4 C23 C28 -24.8(3) . . . . ?
Cu2 P4 C23 C24 157.9(2) . . . . ?
Cu2 P4 C18 Fe1 61.7(2) . . . . ?
Cu2 P4 C18 C22 -28.8(3) . . . . ?
Cu2 P4 C18 C19 152.5(3) . . . . ?
Fe3 C102 C103 C104 -59.21(19) . . . . ?
Fe3 C102 C106 C105 59.4(2) . . . . ?
Fe3 C97 C98 C99 -59.18(19) . . . . ?
Fe3 C97 C101 C100 59.8(2) . . . . ?
Fe3 C103 C104 C105 -59.0(2) . . . . ?
Fe3 C98 C99 C100 -58.5(2) . . . . ?
Fe3 C101 C100 C99 59.4(2) . . . . ?
Fe3 C104 C105 C106 -58.5(2) . . . . ?
Fe3 C100 C99 C98 58.60(19) . . . . ?
Fe3 C106 C105 C104 58.8(2) . . . . ?
Fe2 C55 C56 C52 59.43(19) . . . . ?
Fe2 C55 C54 C53 -59.6(2) . . . . ?
Fe2 C47 C51 C50 59.01(19) . . . . ?
Fe2 C47 C48 C49 -59.3(2) . . . . ?
Fe2 C51 C50 C49 58.6(2) . . . . ?
Fe2 C56 C52 C53 59.3(2) . . . . ?
Fe2 C54 C53 C52 -58.8(2) . . . . ?
Fe2 C48 C49 C50 -59.5(2) . . . . ?
Fe2 C49 C50 C51 -58.94(19) . . . . ?
Fe2 C53 C52 C56 -58.8(2) . . . . ?
Fe1 C13 C17 C16 58.7(2) . . . . ?
Fe1 C13 C14 C15 -58.9(3) . . . . ?
Fe1 C22 C18 P4 122.0(2) . . . . ?
Fe1 C22 C18 C19 -59.1(2) . . . . ?
Fe1 C22 C21 C20 58.8(3) . . . . ?
Fe1 C18 C19 C20 -59.4(3) . . . . ?
Fe1 C17 C16 C15 58.8(3) . . . . ?
Fe1 C21 C20 C19 58.6(3) . . . . ?
Fe1 C14 C15 C16 -59.2(3) . . . . ?
Fe1 C19 C20 C21 -59.3(3) . . . . ?
Fe1 C16 C15 C14 59.0(3) . . . . ?
P5 C102 C103 Fe3 -121.44(19) . . . . ?
P5 C102 C103 C104 179.35(19) . . . . ?
P5 C102 C106 Fe3 121.5(2) . . . . ?
P5 C102 C106 C105 -179.1(2) . . . . ?
P5 C107 C108 C109 -175.8(2) . . . . ?
P5 C107 C112 C111 177.1(2) . . . . ?
P5 C113 C114 C115 176.1(3) . . . . ?
P5 C113 C118 C117 -175.4(2) . . . . ?
P6 C97 C98 Fe3 -122.8(2) . . . . ?
P6 C97 C98 C99 178.0(2) . . . . ?
P6 C97 C101 Fe3 122.4(2) . . . . ?
P6 C97 C101 C100 -177.8(2) . . . . ?
P6 C85 C86 C87 -176.4(2) . . . . ?
P6 C85 C90 C89 176.4(2) . . . . ?
P6 C91 C92 C93 -174.6(3) . . . . ?
P2 C55 C56 Fe2 120.5(2) . . . . ?
P2 C55 C56 C52 179.9(2) . . . . ?
P2 C55 C54 Fe2 -120.5(2) . . . . ?
P2 C55 C54 C53 179.9(2) . . . . ?
P2 C57 C58 C59 -175.3(2) . . . . ?
P2 C57 C62 C61 175.8(2) . . . . ?
P2 C63 C64 C65 179.2(2) . . . . ?
P3 C41 C42 C43 -177.3(2) . . . . ?
P3 C41 C46 C45 176.9(2) . . . . ?
P3 C47 C51 Fe2 125.4(2) . . . . ?
P3 C47 C51 C50 -175.5(2) . . . . ?
P3 C47 C48 Fe2 -125.3(2) . . . . ?
P3 C47 C48 C49 175.4(2) . . . . ?
P3 C35 C36 C37 -179.3(2) . . . . ?
P3 C35 C40 C39 179.1(2) . . . . ?
P4 C29 C34 C33 174.0(3) . . . . ?
P4 C29 C30 C31 -173.0(3) . . . . ?
P4 C23 C28 C27 -175.9(3) . . . . ?
P4 C23 C24 C25 175.9(3) . . . . ?
P4 C18 C19 Fe1 -121.4(3) . . . . ?
P4 C18 C19 C20 179.2(3) . . . . ?
P1 C7 C12 C11 -173.8(2) . . . . ?
P1 C7 C8 C9 172.9(3) . . . . ?
P1 C13 C17 Fe1 117.2(2) . . . . ?
P1 C13 C17 C16 175.9(2) . . . . ?
P1 C13 C14 Fe1 -116.8(3) . . . . ?
P1 C13 C14 C15 -175.6(3) . . . . ?
P1 C1 C2 C3 -175.2(3) . . . . ?
P1 C1 C6 C5 174.0(3) . . . . ?
C102 P5 C107 C108 -137.7(2) . . . . ?
C102 P5 C107 C112 47.4(2) . . . . ?
C102 P5 C113 C114 -115.9(2) . . . . ?
C102 P5 C113 C118 61.4(3) . . . . ?
C102 C103 C104 Fe3 58.79(18) . . . . ?
C102 C103 C104 C105 -0.2(3) . . . . ?
C102 C106 C105 Fe3 -59.16(19) . . . . ?
C102 C106 C105 C104 -0.3(3) . . . . ?
C107 P5 C102 Fe3 -179.97(16) . . . . ?
C107 P5 C102 C103 -91.6(2) . . . . ?
C107 P5 C102 C106 87.6(3) . . . . ?
C107 P5 C113 C114 140.0(2) . . . . ?
C107 P5 C113 C118 -42.7(3) . . . . ?
C107 C108 C109 C110 -0.8(4) . . . . ?
C107 C112 C111 C110 -1.1(5) . . . . ?
C97 P6 C85 C86 163.4(2) . . . . ?
C97 P6 C85 C90 -12.5(3) . . . . ?
C97 P6 C91 C96 -105.9(2) . . . . ?
C97 P6 C91 C92 71.4(3) . . . . ?
C97 C98 C99 Fe3 58.49(18) . . . . ?
C97 C98 C99 C100 0.0(3) . . . . ?
C97 C101 C100 Fe3 -59.54(19) . . . . ?
C97 C101 C100 C99 -0.2(3) . . . . ?
C85 P6 C97 Fe3 177.46(16) . . . . ?
C85 P6 C97 C98 -92.1(2) . . . . ?
C85 P6 C97 C101 85.6(3) . . . . ?
C85 P6 C91 C96 149.8(2) . . . . ?
C85 P6 C91 C92 -32.9(3) . . . . ?
C85 C86 C87 C88 0.2(5) . . . . ?
C85 C90 C89 C88 -0.5(4) . . . . ?
C108 C107 C112 C111 1.9(4) . . . . ?
C108 C109 C110 C111 1.6(5) . . . . ?
C103 C102 C106 Fe3 -59.23(18) . . . . ?
C103 C102 C106 C105 0.2(3) . . . . ?
C103 C104 C105 Fe3 58.83(19) . . . . ?
C103 C104 C105 C106 0.3(3) . . . . ?
C113 P5 C102 Fe3 71.55(19) . . . . ?
C113 P5 C102 C103 159.9(2) . . . . ?
C113 P5 C102 C106 -20.9(3) . . . . ?
C113 P5 C107 C108 -31.0(2) . . . . ?
C113 P5 C107 C112 154.0(2) . . . . ?
C113 C114 C115 C116 0.1(5) . . . . ?
C113 C118 C117 C116 -1.1(5) . . . . ?
C98 C97 C101 Fe3 -59.68(18) . . . . ?
C98 C97 C101 C100 0.1(3) . . . . ?
C101 C97 C98 Fe3 59.12(18) . . . . ?
C101 C97 C98 C99 -0.1(3) . . . . ?
C101 C100 C99 Fe3 -58.5(2) . . . . ?
C101 C100 C99 C98 0.1(3) . . . . ?
C41 P3 C47 Fe2 179.17(18) . . . . ?
C41 P3 C47 C51 87.7(2) . . . . ?
C41 P3 C47 C48 -87.0(3) . . . . ?
C41 P3 C35 C36 -151.4(2) . . . . ?
C41 P3 C35 C40 28.9(3) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C41 C46 C45 C44 0.4(5) . . . . ?
C96 C91 C92 C93 2.6(5) . . . . ?
C96 C95 C94 C93 1.1(5) . . . . ?
C91 P6 C97 Fe3 69.66(19) . . . . ?
C91 P6 C97 C98 160.1(2) . . . . ?
C91 P6 C97 C101 -22.2(3) . . . . ?
C91 P6 C85 C86 -92.1(2) . . . . ?
C91 P6 C85 C90 92.0(2) . . . . ?
C91 C96 C95 C94 0.5(5) . . . . ?
C91 C92 C93 C94 -1.1(5) . . . . ?
C55 P2 C57 C58 -54.9(2) . . . . ?
C55 P2 C57 C62 130.8(3) . . . . ?
C55 P2 C63 C68 113.8(2) . . . . ?
C55 P2 C63 C64 -64.8(2) . . . . ?
C55 C56 C52 Fe2 -59.16(18) . . . . ?
C55 C56 C52 C53 0.1(3) . . . . ?
C55 C54 C53 Fe2 59.08(19) . . . . ?
C55 C54 C53 C52 0.3(3) . . . . ?
C57 P2 C55 Fe2 179.94(16) . . . . ?
C57 P2 C55 C56 91.5(2) . . . . ?
C57 P2 C55 C54 -88.7(3) . . . . ?
C57 P2 C63 C68 -141.2(2) . . . . ?
C57 P2 C63 C64 40.1(3) . . . . ?
C57 C58 C59 C60 -0.7(4) . . . . ?
C57 C62 C61 C60 -1.0(5) . . . . ?
C68 C63 C64 C65 0.5(4) . . . . ?
C68 C67 C66 C65 0.7(5) . . . . ?
C47 P3 C41 C42 14.5(3) . . . . ?
C47 P3 C41 C46 -161.8(2) . . . . ?
C47 P3 C35 C36 104.7(2) . . . . ?
C47 P3 C35 C40 -75.0(3) . . . . ?
C47 C51 C50 Fe2 -58.74(18) . . . . ?
C47 C51 C50 C49 -0.1(3) . . . . ?
C47 C48 C49 Fe2 59.33(19) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C114 C113 C118 C117 1.8(4) . . . . ?
C114 C115 C116 C117 0.6(5) . . . . ?
C35 P3 C41 C42 -90.2(2) . . . . ?
C35 P3 C41 C46 93.5(2) . . . . ?
C35 P3 C47 Fe2 -75.0(2) . . . . ?
C35 P3 C47 C51 -166.4(2) . . . . ?
C35 P3 C47 C48 18.9(3) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C35 C40 C39 C38 1.1(5) . . . . ?
C51 C47 C48 Fe2 59.32(18) . . . . ?
C51 C47 C48 C49 0.0(3) . . . . ?
C86 C85 C90 C89 0.4(4) . . . . ?
C86 C87 C88 C89 -0.2(5) . . . . ?
C63 P2 C55 Fe2 -72.24(18) . . . . ?
C63 P2 C55 C56 -160.6(2) . . . . ?
C63 P2 C55 C54 19.1(3) . . . . ?
C63 P2 C57 C58 -161.3(2) . . . . ?
C63 P2 C57 C62 24.4(3) . . . . ?
C63 C68 C67 C66 -1.4(4) . . . . ?
C63 C64 C65 C66 -1.2(4) . . . . ?
C42 C41 C46 C45 0.4(4) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C58 C57 C62 C61 1.6(4) . . . . ?
C58 C59 C60 C61 1.3(5) . . . . ?
C64 C65 C66 C67 0.6(5) . . . . ?
C46 C41 C42 C43 -1.0(4) . . . . ?
C46 C45 C44 C43 -0.7(5) . . . . ?
C56 C55 C54 Fe2 59.34(18) . . . . ?
C56 C55 C54 C53 -0.2(3) . . . . ?
C90 C85 C86 C87 -0.3(4) . . . . ?
C106 C102 C103 Fe3 59.20(18) . . . . ?
C106 C102 C103 C104 0.0(3) . . . . ?
C54 C55 C56 Fe2 -59.35(18) . . . . ?
C54 C55 C56 C52 0.1(3) . . . . ?
C54 C53 C52 Fe2 58.5(2) . . . . ?
C54 C53 C52 C56 -0.3(3) . . . . ?
C48 C47 C51 Fe2 -58.95(19) . . . . ?
C48 C47 C51 C50 0.1(3) . . . . ?
C48 C49 C50 Fe2 59.1(2) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C121 C126 C125 C124 1.6(5) . . . . ?
C121 C122 C123 C124 0.4(5) . . . . ?
C109 C110 C111 C112 -0.7(5) . . . . ?
C79 C84 C83 C82 1.1(6) . . . . ?
C36 C35 C40 C39 -0.7(4) . . . . ?
C36 C37 C38 C39 1.0(5) . . . . ?
C112 C107 C108 C109 -0.9(4) . . . . ?
C87 C88 C89 C90 0.4(5) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C29 P4 C23 C28 -150.7(2) . . . . ?
C29 P4 C23 C24 32.0(3) . . . . ?
C29 P4 C18 Fe1 -175.35(19) . . . . ?
C29 P4 C18 C22 94.2(3) . . . . ?
C29 P4 C18 C19 -84.5(3) . . . . ?
C29 C34 C33 C32 0.4(5) . . . . ?
C29 C30 C31 C32 -2.0(6) . . . . ?
C118 C113 C114 C115 -1.3(4) . . . . ?
C118 C117 C116 C115 -0.1(5) . . . . ?
C7 P1 C13 Fe1 -178.49(18) . . . . ?
C7 P1 C13 C17 95.3(3) . . . . ?
C7 P1 C13 C14 -88.7(3) . . . . ?
C7 P1 C1 C2 -136.1(3) . . . . ?
C7 P1 C1 C6 47.4(3) . . . . ?
C7 C12 C11 C10 1.0(5) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C67 C68 C63 P2 -177.9(2) . . . . ?
C67 C68 C63 C64 0.8(4) . . . . ?
C95 C96 C91 P6 175.1(2) . . . . ?
C95 C96 C91 C92 -2.4(4) . . . . ?
C81 C82 C83 C84 -1.2(6) . . . . ?
C126 C121 C122 C123 0.1(5) . . . . ?
C62 C57 C58 C59 -0.7(4) . . . . ?
C78 C79 C80 C81 178.4(3) . . . . ?
C78 C79 C84 C83 -180.0(3) . . . . ?
C23 P4 C29 C34 83.3(3) . . . . ?
C23 P4 C29 C30 -101.1(3) . . . . ?
C23 P4 C18 Fe1 -67.8(2) . . . . ?
C23 P4 C18 C22 -158.3(3) . . . . ?
C23 P4 C18 C19 23.0(3) . . . . ?
C23 C28 C27 C26 -0.8(5) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C13 P1 C7 C12 -43.3(3) . . . . ?
C13 P1 C7 C8 144.4(2) . . . . ?
C13 P1 C1 C2 118.5(3) . . . . ?
C13 P1 C1 C6 -58.0(3) . . . . ?
C13 C17 C16 Fe1 -58.2(2) . . . . ?
C13 C17 C16 C15 0.6(4) . . . . ?
C13 C14 C15 Fe1 58.7(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C22 C18 C19 Fe1 59.7(2) . . . . ?
C22 C18 C19 C20 0.3(4) . . . . ?
C22 C21 C20 Fe1 -59.2(2) . . . . ?
C22 C21 C20 C19 -0.6(4) . . . . ?
C92 C93 C94 C95 -0.8(5) . . . . ?
C18 P4 C29 C34 -172.2(3) . . . . ?
C18 P4 C29 C30 3.5(3) . . . . ?
C18 P4 C23 C28 104.5(3) . . . . ?
C18 P4 C23 C24 -72.8(3) . . . . ?
C18 C22 C21 Fe1 -58.0(2) . . . . ?
C18 C22 C21 C20 0.8(4) . . . . ?
C18 C19 C20 Fe1 59.4(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C40 C35 C36 C37 0.4(4) . . . . ?
C40 C39 C38 C37 -1.2(5) . . . . ?
C71 C76 C75 C74 1.0(6) . . . . ?
C71 C72 C73 C74 0.8(7) . . . . ?
C17 C13 C14 Fe1 59.7(2) . . . . ?
C17 C13 C14 C15 0.9(4) . . . . ?
C17 C16 C15 Fe1 -59.0(2) . . . . ?
C17 C16 C15 C14 -0.1(4) . . . . ?
C1 P1 C7 C12 -149.6(2) . . . . ?
C1 P1 C7 C8 38.1(3) . . . . ?
C1 P1 C13 Fe1 -71.0(2) . . . . ?
C1 P1 C13 C17 -157.2(3) . . . . ?
C1 P1 C13 C14 18.8(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C6 C5 C4 1.4(6) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C70 C71 C76 C75 -177.0(3) . . . . ?
C70 C71 C72 C73 176.1(3) . . . . ?
C80 C79 C84 C83 0.5(5) . . . . ?
C80 C81 C82 C83 -0.4(5) . . . . ?
C28 C23 C24 C25 -1.4(5) . . . . ?
C28 C27 C26 C25 -0.1(6) . . . . ?
C12 C7 C8 C9 0.4(5) . . . . ?
C12 C11 C10 C9 0.0(5) . . . . ?
C84 C79 C80 C81 -2.1(4) . . . . ?
C122 C121 C126 C125 -1.1(4) . . . . ?
C125 C124 C123 C122 0.1(5) . . . . ?
C76 C71 C72 C73 -2.0(5) . . . . ?
C76 C75 C74 C73 -2.3(6) . . . . ?
C21 C22 C18 Fe1 58.4(2) . . . . ?
C21 C22 C18 P4 -179.6(2) . . . . ?
C21 C22 C18 C19 -0.7(4) . . . . ?
C82 C81 C80 C79 2.1(5) . . . . ?
C123 C124 C125 C126 -1.1(5) . . . . ?
C34 C29 C30 C31 2.6(5) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C14 C13 C17 Fe1 -59.6(2) . . . . ?
C14 C13 C17 C16 -0.9(4) . . . . ?
C24 C23 C28 C27 1.6(5) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C30 C29 C34 C33 -1.8(5) . . . . ?
C33 C32 C31 C30 0.5(5) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C6 C5 C4 C3 0.8(7) . . . . ?
C75 C74 C73 C72 1.4(7) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C72 C71 C76 C75 1.2(5) . . . . ?
C120 C121 C126 C125 177.9(3) . . . . ?
C120 C121 C122 C123 -178.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ba141_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345815'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H67 Cu N2 O'
_chemical_formula_sum            'C84 H67 Cu N2 O'
_chemical_formula_weight         1183.93
_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'
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                   11.1609(7)
_cell_length_b                   22.9772(9)
_cell_length_c                   24.3876(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.141(2)
_cell_angle_gamma                90
_cell_volume                     6244.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1052 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.9207.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            158079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11649
_reflns_number_total             12752
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.059
_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)+(0.0447P)²+12.9834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1355
_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 Ternary CH refined with riding coordinates:
 C24(H24), C43(H43), C57(H57), C10(H10), C70(H70)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C3(H3), C8(H8), C6(H6), C2(H2), C39(H39), C27(H27), C41(H41),
 C30(H30), C36(H36), C45(H45), C65(H65), C34(H34), C16(H16), C49(H49), C46(H46),
  C32(H32), C22(H22), C48(H48), C55(H55), C28(H28), C29(H29), C84(H84),
 C63(H63), C67(H67), C33(H33), C18(H18), C69(H69), C66(H66), C51(H51), C15(H15),
  C47(H47), C35(H35), C21(H21), C80(H80), C81(H81), C83(H83), C68(H68),
 C59(H59), C82(H82), C78(H78), C20(H20), C52(H52), C14(H14), C19(H19), C54(H54),
  C61(H61), C74(H74), C62(H62), C12(H12), C60(H60), C53(H53), C77(H77),
 C75(H75), C13(H13), C76(H76)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79058(3) 0.55137(2) 0.77106(2) 0.02152(9) Uani 1 1 d . . . . .
N1 N 0.54219(17) 0.51410(8) 0.74073(7) 0.0142(4) Uani 1 1 d . . . . .
N2 N 0.56628(17) 0.60655(8) 0.74050(7) 0.0143(4) Uani 1 1 d . . . . .
O1 O 0.94385(17) 0.54736(9) 0.79998(8) 0.0349(5) Uani 1 1 d . . . . .
C26 C 0.7722(2) 0.49729(10) 0.62295(10) 0.0201(5) Uani 1 1 d . . . . .
H26 H 0.751620 0.527591 0.647222 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6905(2) 0.45230(10) 0.61127(9) 0.0163(4) Uani 1 1 d . . . . .
C24 C 0.5696(2) 0.45287(9) 0.63788(9) 0.0157(4) Uani 1 1 d . . . . .
H24 H 0.551962 0.494613 0.645755 0.019 Uiso 1 1 calc R U . . .
C31 C 0.4666(2) 0.43149(10) 0.59883(9) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.6225(2) 0.33425(9) 0.74704(9) 0.0162(4) Uani 1 1 d . . . . .
C5 C 0.5807(2) 0.42229(9) 0.69355(9) 0.0147(4) Uani 1 1 d . . . . .
C40 C 0.7075(2) 0.77468(10) 0.77031(10) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.6282(2) 0.55598(9) 0.74885(9) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.5671(2) 0.45238(9) 0.74275(9) 0.0149(4) Uani 1 1 d . . . . .
C3 C 0.4449(2) 0.59649(10) 0.72785(9) 0.0170(4) Uani 1 1 d . . . . .
H3 H 0.384540 0.625027 0.720487 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6074(2) 0.36573(10) 0.79493(9) 0.0162(4) Uani 1 1 d . . . . .
H8 H 0.616426 0.346249 0.829270 0.019 Uiso 1 1 calc R U . . .
C58 C 0.6778(2) 0.63115(10) 0.89438(9) 0.0216(5) Uani 1 1 d . . . . .
C44 C 0.5325(2) 0.67643(10) 0.61990(9) 0.0178(5) Uani 1 1 d . . . . .
C9 C 0.5796(2) 0.42495(10) 0.79420(9) 0.0151(4) Uani 1 1 d . . . . .
C42 C 0.6610(2) 0.69531(10) 0.70683(9) 0.0160(4) Uani 1 1 d . . . . .
C6 C 0.6099(2) 0.36318(10) 0.69695(9) 0.0161(4) Uani 1 1 d . . . . .
H6 H 0.621543 0.342168 0.664110 0.019 Uiso 1 1 calc R U . . .
C37 C 0.61797(19) 0.66332(9) 0.75083(9) 0.0146(4) Uani 1 1 d . . . . .
C2 C 0.4298(2) 0.53813(10) 0.72809(9) 0.0168(4) Uani 1 1 d . . . . .
H2 H 0.356688 0.517580 0.721021 0.020 Uiso 1 1 calc R U . . .
C43 C 0.6562(2) 0.66975(10) 0.64892(9) 0.0170(4) Uani 1 1 d . . . . .
H43 H 0.670377 0.626986 0.653255 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4248(2) 0.46030(10) 0.85813(9) 0.0201(5) Uani 1 1 d . . . . .
C39 C 0.6676(2) 0.74101(10) 0.81299(9) 0.0179(5) Uani 1 1 d . . . . .
H39 H 0.671360 0.756621 0.849114 0.021 Uiso 1 1 calc R U . . .
C27 C 0.8827(2) 0.49842(11) 0.59969(11) 0.0249(5) Uani 1 1 d . . . . .
H27 H 0.936823 0.529535 0.607852 0.030 Uiso 1 1 calc R U . . .
C41 C 0.7052(2) 0.75090(10) 0.71779(9) 0.0178(4) Uani 1 1 d . . . . .
H41 H 0.734700 0.773251 0.688656 0.021 Uiso 1 1 calc R U . . .
C64 C 0.4745(2) 0.68113(10) 0.87871(9) 0.0202(5) Uani 1 1 d . . . . .
C23 C 0.6526(2) 0.27037(10) 0.74892(10) 0.0195(5) Uani 1 1 d . . . . .
H23A H 0.700339 0.261730 0.782877 0.029 Uiso 1 1 calc R U . . .
H23B H 0.698823 0.260266 0.717237 0.029 Uiso 1 1 calc R U . . .
H23C H 0.578358 0.247559 0.747869 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7234(2) 0.40789(11) 0.57636(9) 0.0213(5) Uani 1 1 d . . . . .
H30 H 0.669512 0.376670 0.568235 0.026 Uiso 1 1 calc R U . . .
C56 C 0.7519(2) 0.83583(10) 0.78061(10) 0.0242(5) Uani 1 1 d . . . . .
H56A H 0.684874 0.863152 0.775162 0.036 Uiso 1 1 calc R U . . .
H56B H 0.813747 0.845100 0.754966 0.036 Uiso 1 1 calc R U . . .
H56C H 0.785932 0.839005 0.818390 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6220(2) 0.68491(9) 0.80440(9) 0.0156(4) Uani 1 1 d . . . . .
C36 C 0.4313(2) 0.46770(11) 0.55493(10) 0.0210(5) Uani 1 1 d . . . . .
H36 H 0.471273 0.503816 0.550883 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6378(2) 0.43444(10) 0.89513(9) 0.0206(5) Uani 1 1 d . . . . .
C45 C 0.4624(2) 0.72601(11) 0.62565(10) 0.0225(5) Uani 1 1 d . . . . .
H45 H 0.490434 0.756543 0.649276 0.027 Uiso 1 1 calc R U . . .
C57 C 0.5773(2) 0.64945(10) 0.85236(9) 0.0176(5) Uani 1 1 d . . . . .
H57 H 0.542638 0.612712 0.836244 0.021 Uiso 1 1 calc R U . . .
C50 C 0.7554(2) 0.69276(11) 0.61354(10) 0.0211(5) Uani 1 1 d . . . . .
C65 C 0.3562(2) 0.66796(11) 0.86247(10) 0.0232(5) Uani 1 1 d . . . . .
H65 H 0.339962 0.638354 0.835899 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5582(2) 0.45803(10) 0.84718(9) 0.0176(5) Uani 1 1 d . . . . .
H10 H 0.584104 0.499100 0.841190 0.021 Uiso 1 1 calc R U . . .
C34 C 0.2799(2) 0.39985(11) 0.52206(10) 0.0229(5) Uani 1 1 d . . . . .
H34 H 0.216903 0.389032 0.496286 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5940(2) 0.40097(12) 0.93688(10) 0.0265(5) Uani 1 1 d . . . . .
H16 H 0.510568 0.392897 0.936933 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4900(2) 0.63233(11) 0.58490(9) 0.0226(5) Uani 1 1 d . . . . .
H49 H 0.537444 0.598529 0.580314 0.027 Uiso 1 1 calc R U . . .
C46 C 0.3513(2) 0.73116(12) 0.59699(10) 0.0268(5) Uani 1 1 d . . . . .
H46 H 0.304236 0.765211 0.600834 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4061(2) 0.37921(11) 0.60353(10) 0.0254(5) Uani 1 1 d . . . . .
H32 H 0.427474 0.353720 0.633136 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3775(2) 0.50969(11) 0.88171(11) 0.0273(5) Uani 1 1 d . . . . .
H22 H 0.429426 0.541177 0.891666 0.033 Uiso 1 1 calc R U . . .
C48 C 0.3795(2) 0.63713(12) 0.55668(10) 0.0266(5) Uani 1 1 d . . . . .
H48 H 0.351330 0.606613 0.533055 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8676(2) 0.66600(12) 0.61756(10) 0.0259(5) Uani 1 1 d . . . . .
H55 H 0.881641 0.634921 0.642787 0.031 Uiso 1 1 calc R U . . .
C79 C 1.0899(2) 0.55708(12) 0.72982(11) 0.0255(5) Uani 1 1 d . . . . .
C28 C 0.9146(2) 0.45421(12) 0.56450(10) 0.0260(5) Uani 1 1 d . . . . .
H28 H 0.990128 0.454958 0.548325 0.031 Uiso 1 1 calc R U . . .
C29 C 0.8346(2) 0.40885(12) 0.55325(10) 0.0257(5) Uani 1 1 d . . . . .
H29 H 0.856026 0.378205 0.529552 0.031 Uiso 1 1 calc R U . . .
C84 C 1.1332(2) 0.59184(12) 0.68879(12) 0.0297(6) Uani 1 1 d . . . . .
H84 H 1.132118 0.632969 0.692662 0.036 Uiso 1 1 calc R U . . .
C63 C 0.6461(3) 0.60571(13) 0.94370(11) 0.0313(6) Uani 1 1 d . . . . .
H63 H 0.563844 0.602720 0.951470 0.038 Uiso 1 1 calc R U . . .
C67 C 0.2841(3) 0.74090(12) 0.92312(12) 0.0343(7) Uani 1 1 d . . . . .
H67 H 0.219658 0.761667 0.937834 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3138(2) 0.36351(12) 0.56517(11) 0.0288(6) Uani 1 1 d . . . . .
H33 H 0.273978 0.327295 0.568893 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3465(3) 0.41454(13) 0.84510(11) 0.0314(6) Uani 1 1 d . . . . .
H18 H 0.376369 0.379906 0.829523 0.038 Uiso 1 1 calc R U . . .
C69 C 0.4963(3) 0.72405(11) 0.91847(10) 0.0270(5) Uani 1 1 d . . . . .
H69 H 0.576415 0.732900 0.930832 0.032 Uiso 1 1 calc R U . . .
C66 C 0.2609(3) 0.69751(12) 0.88459(11) 0.0301(6) Uani 1 1 d . . . . .
H66 H 0.180550 0.687923 0.873274 0.036 Uiso 1 1 calc R U . . .
C51 C 0.7372(3) 0.73851(13) 0.57668(12) 0.0320(6) Uani 1 1 d . . . . .
H51 H 0.661227 0.757217 0.573295 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6713(3) 0.37896(13) 0.97887(11) 0.0343(6) Uani 1 1 d . . . . .
H15 H 0.640039 0.356238 1.007322 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3098(2) 0.68638(12) 0.56283(10) 0.0271(6) Uani 1 1 d . . . . .
H47 H 0.233584 0.689467 0.543675 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3392(2) 0.45242(11) 0.51695(10) 0.0242(5) Uani 1 1 d . . . . .
H35 H 0.316915 0.477989 0.487515 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2563(3) 0.51415(13) 0.89109(12) 0.0337(6) Uani 1 1 d . . . . .
H21 H 0.226332 0.548380 0.907360 0.040 Uiso 1 1 calc R U . . .
C80 C 1.0946(2) 0.49712(12) 0.72340(12) 0.0307(6) Uani 1 1 d . . . . .
H80 H 1.066664 0.472517 0.751288 0.037 Uiso 1 1 calc R U . . .
C70 C 1.0401(2) 0.58020(12) 0.78312(11) 0.0299(6) Uani 1 1 d . . . . .
H70 H 1.105884 0.575163 0.812260 0.036 Uiso 1 1 calc R U . . .
C81 C 1.1391(3) 0.47291(12) 0.67710(13) 0.0338(6) Uani 1 1 d . . . . .
H81 H 1.140710 0.431763 0.673403 0.041 Uiso 1 1 calc R U . . .
C83 C 1.1780(2) 0.56719(14) 0.64209(12) 0.0353(7) Uani 1 1 d . . . . .
H83 H 1.206639 0.591495 0.614130 0.042 Uiso 1 1 calc R U . . .
C68 C 0.4013(3) 0.75398(12) 0.94015(11) 0.0335(6) Uani 1 1 d . . . . .
H68 H 0.417047 0.783553 0.966796 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7979(3) 0.63512(13) 0.88387(11) 0.0312(6) Uani 1 1 d . . . . .
H59 H 0.821185 0.652421 0.850699 0.037 Uiso 1 1 calc R U . . .
C82 C 1.1811(2) 0.50699(14) 0.63619(12) 0.0359(7) Uani 1 1 d . . . . .
H82 H 1.211822 0.489817 0.604419 0.043 Uiso 1 1 calc R U . . .
C78 C 1.0291(3) 0.77900(13) 0.71003(14) 0.0381(7) Uani 1 1 d . . . . .
H78 H 1.010778 0.753297 0.680225 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1792(3) 0.46906(15) 0.87685(11) 0.0362(7) Uani 1 1 d . . . . .
H20 H 0.095853 0.472373 0.882225 0.043 Uiso 1 1 calc R U . . .
C73 C 1.0282(3) 0.75810(13) 0.76344(14) 0.0368(7) Uani 1 1 d . . . . .
C52 C 0.8299(3) 0.75718(15) 0.54457(13) 0.0421(8) Uani 1 1 d . . . . .
H52 H 0.816831 0.788671 0.519718 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7922(3) 0.38999(15) 0.97924(11) 0.0390(7) Uani 1 1 d . . . . .
H14 H 0.844752 0.374715 1.007632 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2250(3) 0.41901(16) 0.85467(12) 0.0400(7) Uani 1 1 d . . . . .
H19 H 0.172978 0.387251 0.845831 0.048 Uiso 1 1 calc R U . . .
C71 C 1.0192(3) 0.64401(13) 0.77835(12) 0.0330(6) Uani 1 1 d . . . . .
C72 C 1.0163(3) 0.69638(13) 0.77306(13) 0.0352(6) Uani 1 1 d . . . . .
C54 C 0.9594(3) 0.68412(14) 0.58522(12) 0.0362(7) Uani 1 1 d . . . . .
H54 H 1.035006 0.665086 0.588006 0.043 Uiso 1 1 calc R U . . .
C61 C 0.8529(3) 0.58872(16) 0.97030(13) 0.0472(8) Uani 1 1 d . . . . .
H61 H 0.912716 0.574196 0.995941 0.057 Uiso 1 1 calc R U . . .
C74 C 1.0509(3) 0.79731(15) 0.80701(16) 0.0458(8) Uani 1 1 d . . . . .
H74 H 1.048175 0.784321 0.843903 0.055 Uiso 1 1 calc R U . . .
C62 C 0.7333(3) 0.58484(15) 0.98135(12) 0.0430(8) Uani 1 1 d . . . . .
H62 H 0.710705 0.567854 1.014757 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7596(3) 0.44621(16) 0.89639(12) 0.0431(8) Uani 1 1 d . . . . .
H12 H 0.790926 0.469956 0.868676 0.052 Uiso 1 1 calc R U . . .
C60 C 0.8854(3) 0.61376(16) 0.92190(13) 0.0431(8) Uani 1 1 d . . . . .
H60 H 0.967782 0.616516 0.914359 0.052 Uiso 1 1 calc R U . . .
C53 C 0.9402(3) 0.73002(15) 0.54888(13) 0.0415(7) Uani 1 1 d . . . . .
H53 H 1.003006 0.742742 0.526984 0.050 Uiso 1 1 calc R U . . .
C77 C 1.0562(3) 0.83658(15) 0.69937(17) 0.0484(8) Uani 1 1 d . . . . .
H77 H 1.057457 0.850055 0.662573 0.058 Uiso 1 1 calc R U . . .
C75 C 1.0772(3) 0.85463(15) 0.79615(18) 0.0525(10) Uani 1 1 d . . . . .
H75 H 1.092435 0.880849 0.825839 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8368(3) 0.4236(2) 0.93787(13) 0.0545(10) Uani 1 1 d . . . . .
H13 H 0.920398 0.431234 0.937781 0.065 Uiso 1 1 calc R U . . .
C76 C 1.0817(3) 0.87466(15) 0.74298(19) 0.0526(10) Uani 1 1 d . . . . .
H76 H 1.102046 0.914048 0.736140 0.063 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 1.8166(19) . ?
Cu1 C1 1.866(2) . ?
N1 C1 1.366(3) . ?
N1 C4 1.445(3) . ?
N1 C2 1.390(3) . ?
N2 C1 1.361(3) . ?
N2 C3 1.392(3) . ?
N2 C37 1.443(3) . ?
O1 C70 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.397(3) . ?
C26 C27 1.386(4) . ?
C25 C24 1.529(3) . ?
C25 C30 1.391(3) . ?
C24 H24 1.0000 . ?
C24 C31 1.533(3) . ?
C24 C5 1.528(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.386(3) . ?
C7 C8 1.392(3) . ?
C7 C6 1.391(3) . ?
C7 C23 1.506(3) . ?
C5 C4 1.400(3) . ?
C5 C6 1.398(3) . ?
C40 C39 1.390(3) . ?
C40 C41 1.391(3) . ?
C40 C56 1.506(3) . ?
C4 C9 1.404(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.351(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(3) . ?
C58 C57 1.536(3) . ?
C58 C63 1.400(4) . ?
C58 C59 1.382(4) . ?
C44 C43 1.524(3) . ?
C44 C45 1.394(3) . ?
C44 C49 1.392(3) . ?
C9 C10 1.529(3) . ?
C42 C37 1.407(3) . ?
C42 C43 1.528(3) . ?
C42 C41 1.390(3) . ?
C6 H6 0.9500 . ?
C37 C38 1.396(3) . ?
C2 H2 0.9500 . ?
C43 H43 1.0000 . ?
C43 C50 1.535(3) . ?
C17 C10 1.527(3) . ?
C17 C22 1.389(4) . ?
C17 C18 1.392(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.397(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C41 H41 0.9500 . ?
C64 C57 1.530(3) . ?
C64 C65 1.392(4) . ?
C64 C69 1.395(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.391(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C38 C57 1.531(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(3) . ?
C11 C10 1.529(3) . ?
C11 C16 1.386(3) . ?
C11 C12 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(4) . ?
C57 H57 1.0000 . ?
C50 C55 1.394(4) . ?
C50 C51 1.391(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(4) . ?
C10 H10 1.0000 . ?
C34 H34 0.9500 . ?
C34 C33 1.379(4) . ?
C34 C35 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.397(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.390(4) . ?
C79 C84 1.387(4) . ?
C79 C80 1.388(4) . ?
C79 C70 1.537(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.389(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.387(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.385(4) . ?
C67 C68 1.383(5) . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.392(4) . ?
C66 H66 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.399(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.372(4) . ?
C47 H47 0.9500 . ?
C35 H35 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.379(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.376(4) . ?
C70 H70 1.0000 . ?
C70 C71 1.488(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(4) . ?
C83 H83 0.9500 . ?
C83 C82 1.391(4) . ?
C68 H68 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.398(4) . ?
C82 H82 0.9500 . ?
C78 H78 0.9500 . ?
C78 C73 1.389(5) . ?
C78 C77 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(5) . ?
C73 C72 1.445(4) . ?
C73 C74 1.406(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(5) . ?
C19 H19 0.9500 . ?
C71 C72 1.211(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(5) . ?
C61 C60 1.379(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(5) . ?
C62 H62 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C60 H60 0.9500 . ?
C53 H53 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.395(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(6) . ?
C13 H13 0.9500 . ?
C76 H76 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
O1 Cu1 C1 174.03(9) . . ?
C1 N1 C4 123.66(19) . . ?
C1 N1 C2 111.77(18) . . ?
C2 N1 C4 124.52(18) . . ?
C1 N2 C3 111.78(18) . . ?
C1 N2 C37 123.43(18) . . ?
C3 N2 C37 124.31(18) . . ?
C70 O1 Cu1 125.66(17) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C26 C25 C24 119.2(2) . . ?
C30 C25 C26 118.5(2) . . ?
C30 C25 C24 122.3(2) . . ?
C25 C24 H24 106.1 . . ?
C25 C24 C31 112.51(18) . . ?
C31 C24 H24 106.1 . . ?
C5 C24 C25 110.07(18) . . ?
C5 C24 H24 106.1 . . ?
C5 C24 C31 115.20(18) . . ?
C36 C31 C24 117.1(2) . . ?
C32 C31 C24 125.4(2) . . ?
C32 C31 C36 117.5(2) . . ?
C8 C7 C23 121.2(2) . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 C23 120.3(2) . . ?
C4 C5 C24 121.82(19) . . ?
C6 C5 C24 120.44(19) . . ?
C6 C5 C4 117.69(19) . . ?
C39 C40 C41 118.7(2) . . ?
C39 C40 C56 120.7(2) . . ?
C41 C40 C56 120.6(2) . . ?
N1 C1 Cu1 131.74(17) . . ?
N2 C1 Cu1 124.65(16) . . ?
N2 C1 N1 103.48(19) . . ?
C5 C4 N1 119.00(19) . . ?
C5 C4 C9 122.3(2) . . ?
C9 C4 N1 118.72(19) . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 H3 126.8 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C63 C58 C57 118.5(2) . . ?
C59 C58 C57 122.6(2) . . ?
C59 C58 C63 118.7(2) . . ?
C45 C44 C43 122.4(2) . . ?
C49 C44 C43 118.8(2) . . ?
C49 C44 C45 118.8(2) . . ?
C4 C9 C10 121.3(2) . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C10 121.26(19) . . ?
C37 C42 C43 120.5(2) . . ?
C41 C42 C37 117.8(2) . . ?
C41 C42 C43 121.7(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C42 C37 N2 119.29(19) . . ?
C38 C37 N2 118.47(19) . . ?
C38 C37 C42 122.2(2) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 H2 126.8 . . ?
C44 C43 C42 112.08(18) . . ?
C44 C43 H43 106.4 . . ?
C44 C43 C50 111.56(18) . . ?
C42 C43 H43 106.4 . . ?
C42 C43 C50 113.41(19) . . ?
C50 C43 H43 106.4 . . ?
C22 C17 C10 119.7(2) . . ?
C22 C17 C18 117.6(2) . . ?
C18 C17 C10 122.7(2) . . ?
C40 C39 H39 119.0 . . ?
C40 C39 C38 122.0(2) . . ?
C38 C39 H39 119.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(2) . . ?
C42 C41 H41 119.1 . . ?
C65 C64 C57 119.9(2) . . ?
C65 C64 C69 118.6(2) . . ?
C69 C64 C57 121.5(2) . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C37 C38 C39 117.4(2) . . ?
C37 C38 C57 122.1(2) . . ?
C39 C38 C57 120.5(2) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.9(2) . . ?
C35 C36 H36 119.1 . . ?
C16 C11 C10 123.0(2) . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C16 118.5(2) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(2) . . ?
C46 C45 H45 119.7 . . ?
C58 C57 H57 106.5 . . ?
C64 C57 C58 112.78(19) . . ?
C64 C57 C38 110.53(18) . . ?
C64 C57 H57 106.5 . . ?
C38 C57 C58 113.5(2) . . ?
C38 C57 H57 106.5 . . ?
C55 C50 C43 118.8(2) . . ?
C51 C50 C43 122.6(2) . . ?
C51 C50 C55 118.6(2) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(2) . . ?
C66 C65 H65 119.5 . . ?
C9 C10 H10 106.6 . . ?
C17 C10 C9 111.31(18) . . ?
C17 C10 C11 114.18(19) . . ?
C17 C10 H10 106.6 . . ?
C11 C10 C9 111.03(19) . . ?
C11 C10 H10 106.6 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(2) . . ?
C35 C34 H34 120.5 . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.8(2) . . ?
C48 C49 H49 119.6 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C49 C48 H48 119.9 . . ?
C49 C48 C47 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 121.0(3) . . ?
C54 C55 H55 119.5 . . ?
C84 C79 C80 118.3(3) . . ?
C84 C79 C70 124.6(2) . . ?
C80 C79 C70 117.1(2) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(2) . . ?
C29 C28 H28 120.4 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C79 C84 H84 119.6 . . ?
C79 C84 C83 120.8(3) . . ?
C83 C84 H84 119.6 . . ?
C58 C63 H63 119.6 . . ?
C62 C63 C58 120.8(3) . . ?
C62 C63 H63 119.6 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C66 119.9(3) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.4(3) . . ?
C68 C69 H69 119.8 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.7(3) . . ?
C67 C66 H66 120.2 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(3) . . ?
C52 C51 H51 119.8 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(2) . . ?
C48 C47 H47 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.8(3) . . ?
C81 C80 H80 119.6 . . ?
O1 C70 C79 112.5(2) . . ?
O1 C70 H70 106.0 . . ?
O1 C70 C71 115.9(2) . . ?
C79 C70 H70 106.0 . . ?
C71 C70 C79 109.7(2) . . ?
C71 C70 H70 106.0 . . ?
C80 C81 H81 119.3 . . ?
C82 C81 C80 121.3(3) . . ?
C82 C81 H81 119.3 . . ?
C84 C83 H83 119.9 . . ?
C84 C83 C82 120.1(3) . . ?
C82 C83 H83 119.9 . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C81 C82 C83 118.8(3) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 H82 120.6 . . ?
C73 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C73 121.3(3) . . ?
C21 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C78 C73 C72 119.8(3) . . ?
C78 C73 C74 118.5(3) . . ?
C74 C73 C72 121.4(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C72 C71 C70 172.3(3) . . ?
C71 C72 C73 172.3(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.9(3) . . ?
C53 C54 H54 120.1 . . ?
C62 C61 H61 120.1 . . ?
C62 C61 C60 119.8(3) . . ?
C60 C61 H61 120.1 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 119.9(4) . . ?
C75 C74 H74 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.7 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C78 C77 H77 120.2 . . ?
C78 C77 C76 119.6(4) . . ?
C76 C77 H77 120.2 . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.2(3) . . ?
C76 C75 H75 119.4 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C77 C76 H76 120.3 . . ?
C75 C76 C77 119.4(3) . . ?
C75 C76 H76 120.3 . . ?

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 C70 C79 -77.9(3) . . . . ?
Cu1 O1 C70 C71 49.5(3) . . . . ?
N1 C4 C9 C8 -178.0(2) . . . . ?
N1 C4 C9 C10 4.6(3) . . . . ?
N2 C3 C2 N1 -0.2(2) . . . . ?
N2 C37 C38 C39 -177.24(19) . . . . ?
N2 C37 C38 C57 2.1(3) . . . . ?
C26 C25 C24 C31 142.0(2) . . . . ?
C26 C25 C24 C5 -88.0(2) . . . . ?
C26 C25 C30 C29 -0.7(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C25 C24 C31 C36 -70.4(3) . . . . ?
C25 C24 C31 C32 109.5(3) . . . . ?
C25 C24 C5 C4 114.2(2) . . . . ?
C25 C24 C5 C6 -63.2(3) . . . . ?
C25 C30 C29 C28 -0.2(4) . . . . ?
C24 C25 C30 C29 -179.6(2) . . . . ?
C24 C31 C36 C35 179.7(2) . . . . ?
C24 C31 C32 C33 -179.3(2) . . . . ?
C24 C5 C4 N1 -0.2(3) . . . . ?
C24 C5 C4 C9 -178.6(2) . . . . ?
C24 C5 C6 C7 179.0(2) . . . . ?
C31 C24 C5 C4 -117.3(2) . . . . ?
C31 C24 C5 C6 65.3(3) . . . . ?
C31 C36 C35 C34 -0.2(4) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C7 C8 C9 C10 177.4(2) . . . . ?
C5 C24 C31 C36 162.4(2) . . . . ?
C5 C24 C31 C32 -17.8(3) . . . . ?
C5 C4 C9 C8 0.5(3) . . . . ?
C5 C4 C9 C10 -176.9(2) . . . . ?
C40 C39 C38 C37 0.1(3) . . . . ?
C40 C39 C38 C57 -179.2(2) . . . . ?
C1 N1 C4 C5 -97.5(3) . . . . ?
C1 N1 C4 C9 81.0(3) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C1 N2 C37 C42 97.8(3) . . . . ?
C1 N2 C37 C38 -83.0(3) . . . . ?
C4 N1 C1 Cu1 -7.2(3) . . . . ?
C4 N1 C1 N2 177.02(18) . . . . ?
C4 N1 C2 C3 -177.1(2) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C4 C9 C10 C17 82.9(3) . . . . ?
C4 C9 C10 C11 -148.7(2) . . . . ?
C3 N2 C1 Cu1 -175.82(15) . . . . ?
C3 N2 C1 N1 0.4(2) . . . . ?
C3 N2 C37 C42 -90.8(3) . . . . ?
C3 N2 C37 C38 88.3(3) . . . . ?
C8 C7 C6 C5 -1.2(3) . . . . ?
C8 C9 C10 C17 -94.4(2) . . . . ?
C8 C9 C10 C11 34.0(3) . . . . ?
C58 C63 C62 C61 -0.3(5) . . . . ?
C58 C59 C60 C61 -0.2(5) . . . . ?
C44 C43 C50 C55 -147.5(2) . . . . ?
C44 C43 C50 C51 31.1(3) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C44 C49 C48 C47 0.3(4) . . . . ?
C42 C37 C38 C39 1.9(3) . . . . ?
C42 C37 C38 C57 -178.8(2) . . . . ?
C42 C43 C50 C55 84.8(3) . . . . ?
C42 C43 C50 C51 -96.6(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6 C5 C4 N1 177.2(2) . . . . ?
C6 C5 C4 C9 -1.2(3) . . . . ?
C37 N2 C1 Cu1 -3.5(3) . . . . ?
C37 N2 C1 N1 172.65(19) . . . . ?
C37 N2 C3 C2 -172.3(2) . . . . ?
C37 C42 C43 C44 81.2(3) . . . . ?
C37 C42 C43 C50 -151.4(2) . . . . ?
C37 C42 C41 C40 0.0(3) . . . . ?
C37 C38 C57 C58 112.7(2) . . . . ?
C37 C38 C57 C64 -119.4(2) . . . . ?
C2 N1 C1 Cu1 175.33(17) . . . . ?
C2 N1 C1 N2 -0.5(2) . . . . ?
C2 N1 C4 C5 79.6(3) . . . . ?
C2 N1 C4 C9 -101.9(2) . . . . ?
C43 C44 C45 C46 178.0(2) . . . . ?
C43 C44 C49 C48 -178.5(2) . . . . ?
C43 C42 C37 N2 -1.6(3) . . . . ?
C43 C42 C37 C38 179.3(2) . . . . ?
C43 C42 C41 C40 178.7(2) . . . . ?
C43 C50 C55 C54 178.1(2) . . . . ?
C43 C50 C51 C52 -178.8(3) . . . . ?
C17 C22 C21 C20 -0.2(4) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C39 C40 C41 C42 1.9(3) . . . . ?
C39 C38 C57 C58 -68.0(3) . . . . ?
C39 C38 C57 C64 59.9(3) . . . . ?
C27 C26 C25 C24 180.0(2) . . . . ?
C27 C26 C25 C30 1.1(3) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C41 C40 C39 C38 -2.0(3) . . . . ?
C41 C42 C37 N2 177.1(2) . . . . ?
C41 C42 C37 C38 -2.0(3) . . . . ?
C41 C42 C43 C44 -97.5(3) . . . . ?
C41 C42 C43 C50 30.0(3) . . . . ?
C64 C65 C66 C67 0.3(4) . . . . ?
C64 C69 C68 C67 1.0(4) . . . . ?
C23 C7 C8 C9 179.9(2) . . . . ?
C23 C7 C6 C5 179.3(2) . . . . ?
C30 C25 C24 C31 -39.1(3) . . . . ?
C30 C25 C24 C5 90.9(2) . . . . ?
C56 C40 C39 C38 177.7(2) . . . . ?
C56 C40 C41 C42 -177.8(2) . . . . ?
C36 C31 C32 C33 0.5(4) . . . . ?
C11 C16 C15 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C45 C44 C43 C42 38.0(3) . . . . ?
C45 C44 C43 C50 -90.4(3) . . . . ?
C45 C44 C49 C48 -0.7(3) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C57 C58 C63 C62 175.6(3) . . . . ?
C57 C58 C59 C60 -175.1(3) . . . . ?
C57 C64 C65 C66 -177.9(2) . . . . ?
C57 C64 C69 C68 177.3(2) . . . . ?
C50 C55 C54 C53 1.0(4) . . . . ?
C50 C51 C52 C53 0.5(5) . . . . ?
C65 C64 C57 C58 -137.0(2) . . . . ?
C65 C64 C57 C38 94.8(2) . . . . ?
C65 C64 C69 C68 -1.7(4) . . . . ?
C10 C17 C22 C21 178.3(2) . . . . ?
C10 C17 C18 C19 -178.5(2) . . . . ?
C10 C11 C16 C15 178.0(2) . . . . ?
C10 C11 C12 C13 -177.2(3) . . . . ?
C16 C11 C10 C9 -106.8(3) . . . . ?
C16 C11 C10 C17 20.0(3) . . . . ?
C16 C11 C12 C13 1.7(5) . . . . ?
C16 C15 C14 C13 0.6(5) . . . . ?
C49 C44 C43 C42 -144.3(2) . . . . ?
C49 C44 C43 C50 87.3(3) . . . . ?
C49 C44 C45 C46 0.3(4) . . . . ?
C49 C48 C47 C46 0.5(4) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
C22 C17 C10 C9 -144.2(2) . . . . ?
C22 C17 C10 C11 89.1(3) . . . . ?
C22 C17 C18 C19 1.1(4) . . . . ?
C22 C21 C20 C19 1.8(4) . . . . ?
C55 C50 C51 C52 -0.2(4) . . . . ?
C55 C54 C53 C52 -0.6(5) . . . . ?
C79 C84 C83 C82 -0.6(4) . . . . ?
C79 C80 C81 C82 0.6(4) . . . . ?
C84 C79 C80 C81 -1.0(4) . . . . ?
C84 C79 C70 O1 143.5(3) . . . . ?
C84 C79 C70 C71 12.9(4) . . . . ?
C84 C83 C82 C81 0.1(4) . . . . ?
C63 C58 C57 C64 44.5(3) . . . . ?
C63 C58 C57 C38 171.2(2) . . . . ?
C63 C58 C59 C60 0.3(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C18 C17 C10 C9 35.4(3) . . . . ?
C18 C17 C10 C11 -91.3(3) . . . . ?
C18 C17 C22 C21 -1.3(4) . . . . ?
C69 C64 C57 C58 44.0(3) . . . . ?
C69 C64 C57 C38 -84.3(3) . . . . ?
C69 C64 C65 C66 1.1(3) . . . . ?
C66 C67 C68 C69 0.5(4) . . . . ?
C51 C50 C55 C54 -0.6(4) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C15 C14 C13 C12 0.3(6) . . . . ?
C35 C34 C33 C32 0.3(4) . . . . ?
C21 C20 C19 C18 -2.0(5) . . . . ?
C80 C79 C84 C83 1.1(4) . . . . ?
C80 C79 C70 O1 -38.3(3) . . . . ?
C80 C79 C70 C71 -168.9(2) . . . . ?
C80 C81 C82 C83 -0.1(4) . . . . ?
C70 C79 C84 C83 179.2(2) . . . . ?
C70 C79 C80 C81 -179.3(2) . . . . ?
C68 C67 C66 C65 -1.1(4) . . . . ?
C59 C58 C57 C64 -140.1(2) . . . . ?
C59 C58 C57 C38 -13.4(3) . . . . ?
C59 C58 C63 C62 0.0(4) . . . . ?
C78 C73 C74 C75 -2.1(4) . . . . ?
C78 C77 C76 C75 -1.3(5) . . . . ?
C73 C78 C77 C76 -0.8(5) . . . . ?
C73 C74 C75 C76 0.0(5) . . . . ?
C72 C73 C74 C75 171.6(3) . . . . ?
C74 C75 C76 C77 1.7(5) . . . . ?
C62 C61 C60 C59 -0.2(6) . . . . ?
C12 C11 C10 C9 72.0(3) . . . . ?
C12 C11 C10 C17 -161.2(3) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
C60 C61 C62 C63 0.4(6) . . . . ?
C77 C78 C73 C72 -171.3(3) . . . . ?
C77 C78 C73 C74 2.5(4) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ba96a_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345818'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H69 Cu F2 N2 O, 0.248(C6 H6), 0.752(C5 H12)'
_chemical_formula_sum            'C95.25 H79.51 Cu F2 N2 O'
_chemical_formula_weight         1369.65
_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'

_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                   13.2312(12)
_cell_length_b                   13.3247(12)
_cell_length_c                   23.320(2)
_cell_angle_alpha                86.812(3)
_cell_angle_beta                 83.797(3)
_cell_angle_gamma                63.701(3)
_cell_volume                     3664.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.9033.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.607
_exptl_crystal_size_mid          0.434
_exptl_crystal_size_min          0.414
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            97364
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16644
_reflns_number_total             18142
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.810
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         18142
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.018
_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)+(0.0542P)²+3.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C99-C100 = C99-C98
 1.38 with sigma of 0.02
 C100-C101 = C101-C96 = C96-C97 = C97-C98
 1.39 with sigma of 0.02
 C99-C101 = C99-C97
 2.37 with sigma of 0.04
 C100-C96 = C96-C98
 2.41 with sigma of 0.04
 C101-C97
 2.4 with sigma of 0.04
 C99-C100 \\sim C100-C101 \\sim C101-C96 \\sim C96-C97 \\sim C97-C98 \\sim
C98-C99
 with sigma of 0.02
 C99-C101 \\sim C99-C97 \\sim C101-C97 \\sim C100-C98 \\sim C100-C96 \\sim
C96-C98
 with sigma of 0.04
3. Restrained planarity
 C99, C100, C101, C96, C97, C98
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C99 \\sim C100 \\sim C101 \\sim C96 \\sim C97 \\sim C98: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C99, C100, C101, C96, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C99)=Sof(H99)=Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=Sof(C96)=Sof(H96)=
 Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98)=1-FVAR(1)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(H91C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C94)=Sof(H94A)=
 Sof(H94B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C24(H24), C57(H57), C43(H43), C10(H10)
7.b Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C92(H92A,H92B), C94(H94A,H94B)
7.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C39(H39), C69(H69), C49(H49), C2(H2), C55(H55), C8(H8), C32(H32),
 C59(H59), C16(H16), C65(H65), C3(H3), C48(H48), C51(H51), C6(H6), C63(H63),
 C34(H34), C68(H68), C36(H36), C30(H30), C61(H61), C33(H33), C18(H18), C80(H80),
  C54(H54), C22(H22), C26(H26), C47(H47), C84(H84), C83(H83), C35(H35),
 C45(H45), C66(H66), C19(H19), C90(H90), C62(H62), C67(H67), C21(H21), C12(H12),
  C74(H74), C27(H27), C60(H60), C53(H53), C46(H46), C81(H81), C28(H28),
 C76(H76), C14(H14), C89(H89), C52(H52), C75(H75), C29(H29), C86(H86), C78(H78),
  C15(H15), C13(H13), C77(H77), C20(H20), C87(H87), C99(H99), C100(H100),
 C101(H101), C96(H96), C97(H97), C98(H98)
7.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C23(H23A,H23B,H23C), C91(H91A,H91B,H91C), C95(H95A,H95B,
 H95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31960(2) 0.77975(2) 0.75614(2) 0.01846(6) Uani 1 1 d . . . . .
O1 O 0.20642(10) 0.91191(10) 0.73654(6) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.54702(10) 0.63585(10) 0.72034(5) 0.0149(2) Uani 1 1 d . . . . .
F2 F -0.12293(10) 1.40547(10) 0.78623(7) 0.0510(4) Uani 1 1 d . . . . .
F1 F -0.02754(13) 0.89990(12) 0.51856(6) 0.0492(3) Uani 1 1 d . . . . .
N2 N 0.51246(10) 0.59161(10) 0.80719(5) 0.0148(2) Uani 1 1 d . . . . .
C42 C 0.43002(12) 0.49682(12) 0.87599(6) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.46099(12) 0.66071(12) 0.76342(6) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.52710(12) 0.68560(12) 0.66374(6) 0.0165(3) Uani 1 1 d . . . . .
C37 C 0.45727(12) 0.58660(12) 0.86319(6) 0.0156(3) Uani 1 1 d . . . . .
C24 C 0.54593(12) 0.85026(12) 0.70207(6) 0.0172(3) Uani 1 1 d . . . . .
H24 H 0.501650 0.839745 0.737482 0.021 Uiso 1 1 calc R U . . .
C57 C 0.44772(12) 0.41112(12) 0.83056(6) 0.0170(3) Uani 1 1 d . . . . .
H57 H 0.480519 0.433955 0.794434 0.020 Uiso 1 1 calc R U . . .
C43 C 0.46752(13) 0.76580(12) 0.88876(6) 0.0178(3) Uani 1 1 d . . . . .
H43 H 0.512250 0.748520 0.850178 0.021 Uiso 1 1 calc R U . . .
C38 C 0.43720(12) 0.66890(12) 0.90352(6) 0.0165(3) Uani 1 1 d . . . . .
C58 C 0.53214(13) 0.29065(13) 0.84362(6) 0.0188(3) Uani 1 1 d . . . . .
C31 C 0.49921(13) 0.97653(12) 0.69218(6) 0.0182(3) Uani 1 1 d . . . . .
C50 C 0.54546(13) 0.77260(13) 0.93074(7) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.50240(13) 0.63041(12) 0.62215(6) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.52557(12) 0.79112(12) 0.65364(6) 0.0176(3) Uani 1 1 d . . . . .
C64 C 0.33414(13) 0.41869(12) 0.81689(7) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.38852(14) 0.52329(13) 0.61463(7) 0.0214(3) Uani 1 1 d . . . . .
C41 C 0.38094(13) 0.49166(12) 0.93153(6) 0.0183(3) Uani 1 1 d . . . . .
H41 H 0.362306 0.431351 0.941445 0.022 Uiso 1 1 calc R U . . .
C44 C 0.36414(14) 0.87841(13) 0.88190(6) 0.0198(3) Uani 1 1 d . . . . .
C39 C 0.38720(13) 0.65995(12) 0.95803(6) 0.0181(3) Uani 1 1 d . . . . .
H39 H 0.372174 0.715166 0.986019 0.022 Uiso 1 1 calc R U . . .
C69 C 0.27732(14) 0.36796(13) 0.85204(7) 0.0234(3) Uani 1 1 d . . . . .
H69 H 0.310490 0.325564 0.884867 0.028 Uiso 1 1 calc R U . . .
C56 C 0.30506(14) 0.56427(14) 1.03211(6) 0.0220(3) Uani 1 1 d . . . . .
H56A H 0.262672 0.520169 1.030498 0.033 Uiso 1 1 calc R U . . .
H56B H 0.253432 0.639606 1.046034 0.033 Uiso 1 1 calc R U . . .
H56C H 0.364282 0.527839 1.058443 0.033 Uiso 1 1 calc R U . . .
C49 C 0.38342(15) 0.97123(13) 0.86474(7) 0.0254(3) Uani 1 1 d . . . . .
H49 H 0.458842 0.963111 0.859086 0.030 Uiso 1 1 calc R U . . .
C2 C 0.64893(12) 0.55415(12) 0.73722(7) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.719889 0.523859 0.714649 0.023 Uiso 1 1 calc R U . . .
C10 C 0.49491(13) 0.52062(12) 0.63638(6) 0.0188(3) Uani 1 1 d . . . . .
H10 H 0.483727 0.517141 0.679412 0.023 Uiso 1 1 calc R U . . .
C25 C 0.66943(13) 0.79700(13) 0.71560(7) 0.0207(3) Uani 1 1 d . . . . .
C55 C 0.66234(15) 0.71171(14) 0.91929(7) 0.0257(3) Uani 1 1 d . . . . .
H55 H 0.692178 0.665382 0.886233 0.031 Uiso 1 1 calc R U . . .
C8 C 0.50113(14) 0.83949(13) 0.59932(7) 0.0212(3) Uani 1 1 d . . . . .
H8 H 0.500275 0.910550 0.591393 0.025 Uiso 1 1 calc R U . . .
C32 C 0.56587(14) 1.02608(14) 0.66599(7) 0.0227(3) Uani 1 1 d . . . . .
H32 H 0.643359 0.980757 0.653967 0.027 Uiso 1 1 calc R U . . .
C59 C 0.54598(15) 0.20629(15) 0.80612(8) 0.0290(4) Uani 1 1 d . . . . .
H59 H 0.501122 0.224510 0.774484 0.035 Uiso 1 1 calc R U . . .
C16 C 0.39014(16) 0.43684(15) 0.58317(7) 0.0272(3) Uani 1 1 d . . . . .
H16 H 0.460007 0.374279 0.572418 0.033 Uiso 1 1 calc R U . . .
C17 C 0.60430(14) 0.41764(13) 0.61877(7) 0.0211(3) Uani 1 1 d . . . . .
C40 C 0.35854(12) 0.57226(13) 0.97274(6) 0.0180(3) Uani 1 1 d . . . . .
C71 C 0.05903(14) 0.87714(14) 0.78602(8) 0.0256(3) Uani 1 1 d . . . . .
C65 C 0.28509(14) 0.47782(14) 0.76808(7) 0.0233(3) Uani 1 1 d . . . . .
H65 H 0.322905 0.512378 0.743565 0.028 Uiso 1 1 calc R U . . .
C72 C 0.04358(14) 0.82942(14) 0.82872(8) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.62714(12) 0.52629(12) 0.79207(6) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.679912 0.472495 0.815763 0.022 Uiso 1 1 calc R U . . .
C48 C 0.29374(16) 1.07530(14) 0.85584(8) 0.0294(4) Uani 1 1 d . . . . .
H48 H 0.308320 1.137339 0.843870 0.035 Uiso 1 1 calc R U . . .
C70 C 0.09135(13) 0.94091(14) 0.73909(8) 0.0243(3) Uani 1 1 d . . . . .
C51 C 0.50361(15) 0.83936(14) 0.97965(7) 0.0250(3) Uani 1 1 d . . . . .
H51 H 0.424189 0.881628 0.987920 0.030 Uiso 1 1 calc R U . . .
C6 C 0.47836(14) 0.68254(13) 0.56829(7) 0.0223(3) Uani 1 1 d . . . . .
H6 H 0.461970 0.646232 0.539198 0.027 Uiso 1 1 calc R U . . .
C63 C 0.59939(14) 0.26144(14) 0.88911(7) 0.0224(3) Uani 1 1 d . . . . .
H63 H 0.591872 0.317533 0.914939 0.027 Uiso 1 1 calc R U . . .
C34 C 0.40721(16) 1.20870(14) 0.67539(7) 0.0276(3) Uani 1 1 d . . . . .
H34 H 0.375908 1.287504 0.669758 0.033 Uiso 1 1 calc R U . . .
C68 C 0.17225(15) 0.37908(14) 0.83932(8) 0.0287(4) Uani 1 1 d . . . . .
H68 H 0.133607 0.345502 0.863968 0.034 Uiso 1 1 calc R U . . .
C36 C 0.38586(14) 1.04429(14) 0.70975(7) 0.0245(3) Uani 1 1 d . . . . .
H36 H 0.339226 1.011496 0.727232 0.029 Uiso 1 1 calc R U . . .
C30 C 0.75898(15) 0.74243(15) 0.67408(8) 0.0290(4) Uani 1 1 d . . . . .
H30 H 0.744183 0.734743 0.636005 0.035 Uiso 1 1 calc R U . . .
C7 C 0.47782(15) 0.78625(14) 0.55617(7) 0.0233(3) Uani 1 1 d . . . . .
C73 C 0.03011(14) 0.77911(14) 0.88329(7) 0.0245(3) Uani 1 1 d . . . . .
C79 C 0.05910(14) 0.92346(14) 0.68002(8) 0.0262(3) Uani 1 1 d . . . . .
C61 C 0.69018(15) 0.06754(14) 0.86050(8) 0.0285(3) Uani 1 1 d . . . . .
H61 H 0.742782 -0.008017 0.866556 0.034 Uiso 1 1 calc R U . . .
C33 C 0.51971(16) 1.14175(14) 0.65728(7) 0.0259(3) Uani 1 1 d . . . . .
H33 H 0.565544 1.174657 0.638889 0.031 Uiso 1 1 calc R U . . .
C18 C 0.65532(15) 0.33467(14) 0.65968(8) 0.0261(3) Uani 1 1 d . . . . .
H18 H 0.621733 0.343779 0.698329 0.031 Uiso 1 1 calc R U . . .
C80 C 0.13269(16) 0.91551(15) 0.63107(8) 0.0305(4) Uani 1 1 d . . . . .
H80 H 0.203505 0.915223 0.635089 0.037 Uiso 1 1 calc R U . . .
C54 C 0.73586(16) 0.71817(17) 0.95591(8) 0.0317(4) Uani 1 1 d . . . . .
H54 H 0.815381 0.676828 0.947567 0.038 Uiso 1 1 calc R U . . .
C22 C 0.65534(15) 0.40228(14) 0.56236(7) 0.0270(3) Uani 1 1 d . . . . .
H22 H 0.622555 0.458010 0.533883 0.032 Uiso 1 1 calc R U . . .
C26 C 0.69382(14) 0.80620(14) 0.77117(8) 0.0251(3) Uani 1 1 d . . . . .
H26 H 0.633543 0.842399 0.800084 0.030 Uiso 1 1 calc R U . . .
C47 C 0.18303(16) 1.08864(14) 0.86440(8) 0.0308(4) Uani 1 1 d . . . . .
H47 H 0.121735 1.159594 0.858287 0.037 Uiso 1 1 calc R U . . .
C84 C -0.04429(15) 0.92318(15) 0.67348(8) 0.0294(4) Uani 1 1 d . . . . .
H84 H -0.094984 0.928469 0.706571 0.035 Uiso 1 1 calc R U . . .
C83 C -0.07412(17) 0.91524(16) 0.61911(9) 0.0341(4) Uani 1 1 d . . . . .
H83 H -0.144515 0.914963 0.614632 0.041 Uiso 1 1 calc R U . . .
C35 C 0.34053(16) 1.15998(15) 0.70181(8) 0.0307(4) Uani 1 1 d . . . . .
H35 H 0.263521 1.205735 0.714559 0.037 Uiso 1 1 calc R U . . .
C45 C 0.25272(15) 0.89286(14) 0.89027(8) 0.0259(3) Uani 1 1 d . . . . .
H45 H 0.237789 0.830840 0.901767 0.031 Uiso 1 1 calc R U . . .
C66 C 0.18106(15) 0.48674(15) 0.75488(8) 0.0291(4) Uani 1 1 d . . . . .
H66 H 0.149421 0.525839 0.721021 0.035 Uiso 1 1 calc R U . . .
C19 C 0.75466(17) 0.23867(15) 0.64487(9) 0.0326(4) Uani 1 1 d . . . . .
H19 H 0.788591 0.183320 0.673335 0.039 Uiso 1 1 calc R U . . .
C90 C 0.06877(15) 1.13779(15) 0.72373(9) 0.0317(4) Uani 1 1 d . . . . .
H90 H 0.133616 1.107080 0.696664 0.038 Uiso 1 1 calc R U . . .
C62 C 0.67826(15) 0.15041(15) 0.89754(8) 0.0275(3) Uani 1 1 d . . . . .
H62 H 0.723856 0.131890 0.928890 0.033 Uiso 1 1 calc R U . . .
C67 C 0.12369(15) 0.43900(15) 0.79081(9) 0.0307(4) Uani 1 1 d . . . . .
H67 H 0.051784 0.447083 0.782398 0.037 Uiso 1 1 calc R U . . .
C21 C 0.75385(17) 0.30606(16) 0.54740(9) 0.0336(4) Uani 1 1 d . . . . .
H21 H 0.787266 0.296262 0.508709 0.040 Uiso 1 1 calc R U . . .
C12 C 0.28433(15) 0.61454(15) 0.62976(8) 0.0271(3) Uani 1 1 d . . . . .
H12 H 0.282094 0.674313 0.651080 0.032 Uiso 1 1 calc R U . . .
C74 C 0.07865(15) 0.66264(15) 0.89105(8) 0.0287(3) Uani 1 1 d . . . . .
H74 H 0.118410 0.615056 0.859205 0.034 Uiso 1 1 calc R U . . .
C27 C 0.80509(16) 0.76319(16) 0.78490(9) 0.0331(4) Uani 1 1 d . . . . .
H27 H 0.820308 0.770444 0.822945 0.040 Uiso 1 1 calc R U . . .
C60 C 0.62442(17) 0.09617(15) 0.81447(9) 0.0343(4) Uani 1 1 d . . . . .
H60 H 0.632994 0.040056 0.788384 0.041 Uiso 1 1 calc R U . . .
C85 C 0.02597(14) 1.06766(14) 0.75192(8) 0.0255(3) Uani 1 1 d . . . . .
C53 C 0.69291(17) 0.78496(17) 1.00454(8) 0.0326(4) Uani 1 1 d . . . . .
H53 H 0.742910 0.789578 1.029467 0.039 Uiso 1 1 calc R U . . .
C46 C 0.16256(16) 0.99771(15) 0.88193(9) 0.0314(4) Uani 1 1 d . . . . .
H46 H 0.086905 1.006645 0.888317 0.038 Uiso 1 1 calc R U . . .
C81 C 0.10369(18) 0.90801(17) 0.57644(9) 0.0356(4) Uani 1 1 d . . . . .
H81 H 0.153598 0.903152 0.543066 0.043 Uiso 1 1 calc R U . . .
C28 C 0.89374(16) 0.70983(16) 0.74329(10) 0.0374(4) Uani 1 1 d . . . . .
H28 H 0.969831 0.680973 0.752535 0.045 Uiso 1 1 calc R U . . .
C76 C 0.01176(17) 0.6850(2) 0.99172(9) 0.0387(4) Uani 1 1 d . . . . .
H76 H 0.006058 0.652973 1.028632 0.046 Uiso 1 1 calc R U . . .
C14 C 0.18645(18) 0.53210(19) 0.58275(9) 0.0372(4) Uani 1 1 d . . . . .
H14 H 0.118109 0.534621 0.572022 0.045 Uiso 1 1 calc R U . . .
C89 C 0.01808(16) 1.25151(16) 0.73465(10) 0.0369(4) Uani 1 1 d . . . . .
H89 H 0.047239 1.299180 0.715361 0.044 Uiso 1 1 calc R U . . .
C52 C 0.57703(17) 0.84479(16) 1.01660(8) 0.0301(4) Uani 1 1 d . . . . .
H52 H 0.547433 0.889706 1.050167 0.036 Uiso 1 1 calc R U . . .
C82 C 0.00104(19) 0.90780(17) 0.57188(9) 0.0356(4) Uani 1 1 d . . . . .
C75 C 0.06900(17) 0.61649(18) 0.94488(9) 0.0358(4) Uani 1 1 d . . . . .
H75 H 0.101796 0.537453 0.949702 0.043 Uiso 1 1 calc R U . . .
C29 C 0.87084(16) 0.69886(16) 0.68830(10) 0.0380(4) Uani 1 1 d . . . . .
H29 H 0.931539 0.661368 0.659794 0.046 Uiso 1 1 calc R U . . .
C86 C -0.07046(15) 1.11388(15) 0.78992(9) 0.0326(4) Uani 1 1 d . . . . .
H86 H -0.101928 1.067233 0.808177 0.039 Uiso 1 1 calc R U . . .
C23 C 0.45053(19) 0.84135(16) 0.49789(7) 0.0327(4) Uani 1 1 d . . . . .
H23A H 0.417683 0.922810 0.501920 0.049 Uiso 1 1 calc R U . . .
H23B H 0.396152 0.821266 0.482251 0.049 Uiso 1 1 calc R U . . .
H23C H 0.520033 0.815758 0.471635 0.049 Uiso 1 1 calc R U . . .
C78 C -0.02894(16) 0.84745(17) 0.93085(9) 0.0330(4) Uani 1 1 d . . . . .
H78 H -0.063538 0.926540 0.926195 0.040 Uiso 1 1 calc R U . . .
C15 C 0.28892(19) 0.44197(18) 0.56734(9) 0.0354(4) Uani 1 1 d . . . . .
H15 H 0.290652 0.382764 0.545733 0.043 Uiso 1 1 calc R U . . .
C13 C 0.18402(16) 0.61885(17) 0.61398(9) 0.0333(4) Uani 1 1 d . . . . .
H13 H 0.113899 0.681193 0.624593 0.040 Uiso 1 1 calc R U . . .
C77 C -0.03720(18) 0.8004(2) 0.98464(9) 0.0393(5) Uani 1 1 d . . . . .
H77 H -0.076520 0.847343 1.016756 0.047 Uiso 1 1 calc R U . . .
C20 C 0.80370(17) 0.22431(16) 0.58848(9) 0.0361(4) Uani 1 1 d . . . . .
H20 H 0.871070 0.158857 0.578021 0.043 Uiso 1 1 calc R U . . .
C88 C -0.07525(15) 1.29365(15) 0.77397(10) 0.0370(4) Uani 1 1 d . . . . .
C87 C -0.12222(16) 1.22841(16) 0.80182(10) 0.0387(5) Uani 1 1 d . . . . .
H87 H -0.187832 1.260203 0.828322 0.046 Uiso 1 1 calc R U . . .
C93 C -0.0671(4) 0.6966(5) 0.4323(2) 0.0475(14) Uani 0.752(4) 1 d . . P A 1
H93A H -0.045962 0.757026 0.418551 0.057 Uiso 0.752(4) 1 calc R U P A 1
H93B H -0.109077 0.685578 0.402553 0.057 Uiso 0.752(4) 1 calc R U P A 1
C92 C 0.0411(3) 0.5886(3) 0.43863(14) 0.0467(8) Uani 0.752(4) 1 d . . P A 1
H92A H 0.084942 0.600475 0.467164 0.056 Uiso 0.752(4) 1 calc R U P A 1
H92B H 0.020262 0.528757 0.453858 0.056 Uiso 0.752(4) 1 calc R U P A 1
C91 C 0.1126(3) 0.5514(3) 0.38491(14) 0.0523(9) Uani 0.752(4) 1 d . . P A 1
H91A H 0.071663 0.534456 0.357242 0.079 Uiso 0.752(4) 1 calc R U P A 1
H91B H 0.181737 0.484036 0.392094 0.079 Uiso 0.752(4) 1 calc R U P A 1
H91C H 0.132478 0.610720 0.369127 0.079 Uiso 0.752(4) 1 calc R U P A 1
C95 C -0.2470(5) 0.8411(5) 0.4810(3) 0.0749(18) Uani 0.752(4) 1 d . . P A 1
H95A H -0.292669 0.831656 0.453231 0.112 Uiso 0.752(4) 1 calc R U P A 1
H95B H -0.224078 0.899373 0.466970 0.112 Uiso 0.752(4) 1 calc R U P A 1
H95C H -0.291853 0.863114 0.518361 0.112 Uiso 0.752(4) 1 calc R U P A 1
C94 C -0.1449(3) 0.7341(3) 0.48758(17) 0.0538(9) Uani 0.752(4) 1 d . . P A 1
H94A H -0.168749 0.675191 0.500609 0.065 Uiso 0.752(4) 1 calc R U P A 1
H94B H -0.102327 0.742630 0.517866 0.065 Uiso 0.752(4) 1 calc R U P A 1
C99 C -0.2288(12) 0.8029(11) 0.4992(5) 0.052(3) Uani 0.248(4) 1 d D U P A 2
H99 H -0.293769 0.846069 0.524300 0.062 Uiso 0.248(4) 1 calc R U P A 2
C100 C -0.1313(12) 0.7267(14) 0.5201(5) 0.167(12) Uani 0.248(4) 1 d D U P A 2
H100 H -0.125108 0.720064 0.560531 0.201 Uiso 0.248(4) 1 calc R U P A 2
C101 C -0.0419(11) 0.6596(15) 0.4827(5) 0.129(9) Uani 0.248(4) 1 d D U P A 2
H101 H 0.025260 0.606313 0.498026 0.155 Uiso 0.248(4) 1 calc R U P A 2
C96 C -0.0457(11) 0.6664(12) 0.4243(5) 0.041(3) Uani 0.248(4) 1 d D U P A 2
H96 H 0.018721 0.623050 0.398990 0.049 Uiso 0.248(4) 1 calc R U P A 2
C97 C -0.1475(9) 0.7392(10) 0.4034(4) 0.062(3) Uani 0.248(4) 1 d D U P A 2
H97 H -0.159695 0.736646 0.364191 0.074 Uiso 0.248(4) 1 calc R U P A 2
C98 C -0.2297(13) 0.8147(11) 0.4405(5) 0.094(6) Uani 0.248(4) 1 d D U P A 2
H98 H -0.289571 0.877751 0.424990 0.113 Uiso 0.248(4) 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
Cu1 O1 1.8094(12) . ?
Cu1 C1 1.8585(14) . ?
O1 C70 1.3901(19) . ?
N1 C1 1.3676(18) . ?
N1 C4 1.4401(18) . ?
N1 C2 1.3872(19) . ?
F2 C88 1.369(2) . ?
F1 C82 1.361(2) . ?
N2 C1 1.3576(18) . ?
N2 C37 1.4391(18) . ?
N2 C3 1.3901(18) . ?
C42 C37 1.403(2) . ?
C42 C57 1.525(2) . ?
C42 C41 1.397(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.404(2) . ?
C37 C38 1.400(2) . ?
C24 H24 1.0000 . ?
C24 C31 1.527(2) . ?
C24 C9 1.524(2) . ?
C24 C25 1.527(2) . ?
C57 H57 1.0000 . ?
C57 C58 1.532(2) . ?
C57 C64 1.528(2) . ?
C43 H43 1.0000 . ?
C43 C38 1.525(2) . ?
C43 C50 1.530(2) . ?
C43 C44 1.533(2) . ?
C38 C39 1.393(2) . ?
C58 C59 1.398(2) . ?
C58 C63 1.386(2) . ?
C31 C32 1.393(2) . ?
C31 C36 1.393(2) . ?
C50 C55 1.394(2) . ?
C50 C51 1.392(2) . ?
C5 C10 1.526(2) . ?
C5 C6 1.398(2) . ?
C9 C8 1.392(2) . ?
C64 C69 1.396(2) . ?
C64 C65 1.394(2) . ?
C11 C10 1.532(2) . ?
C11 C16 1.391(2) . ?
C11 C12 1.400(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.391(2) . ?
C44 C49 1.399(2) . ?
C44 C45 1.392(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(2) . ?
C69 H69 0.9500 . ?
C69 C68 1.394(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C40 1.506(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.392(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(2) . ?
C10 H10 1.0000 . ?
C10 C17 1.523(2) . ?
C25 C30 1.392(2) . ?
C25 C26 1.393(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.395(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.399(3) . ?
C17 C18 1.396(2) . ?
C17 C22 1.394(2) . ?
C71 C72 1.199(3) . ?
C71 C70 1.490(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(2) . ?
C72 C73 1.436(2) . ?
C3 H3 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.388(3) . ?
C70 C79 1.544(3) . ?
C70 C85 1.548(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.400(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.385(3) . ?
C34 C35 1.387(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.394(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.400(3) . ?
C7 C23 1.509(2) . ?
C73 C74 1.402(2) . ?
C73 C78 1.402(2) . ?
C79 C80 1.394(3) . ?
C79 C84 1.394(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(3) . ?
C61 C60 1.384(3) . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.391(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(2) . ?
C47 H47 0.9500 . ?
C47 C46 1.386(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.391(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.378(3) . ?
C35 H35 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.399(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C90 H90 0.9500 . ?
C90 C85 1.395(2) . ?
C90 C89 1.384(3) . ?
C62 H62 0.9500 . ?
C67 H67 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C60 H60 0.9500 . ?
C85 C86 1.383(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.384(3) . ?
C46 H46 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.375(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.385(3) . ?
C76 C77 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C14 C13 1.387(3) . ?
C89 H89 0.9500 . ?
C89 C88 1.371(3) . ?
C52 H52 0.9500 . ?
C75 H75 0.9500 . ?
C29 H29 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.398(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C77 1.387(3) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C77 H77 0.9500 . ?
C20 H20 0.9500 . ?
C88 C87 1.376(3) . ?
C87 H87 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C92 1.530(6) . ?
C93 C94 1.516(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.451(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C94 1.482(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C99 H99 0.9500 . ?
C99 C100 1.362(11) . ?
C99 C98 1.370(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.375(10) . ?
C101 H101 0.9500 . ?
C101 C96 1.364(10) . ?
C96 H96 0.9500 . ?
C96 C97 1.387(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.367(10) . ?
C98 H98 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
O1 Cu1 C1 163.44(6) . . ?
C70 O1 Cu1 128.06(10) . . ?
C1 N1 C4 121.63(12) . . ?
C1 N1 C2 111.94(12) . . ?
C2 N1 C4 126.29(12) . . ?
C1 N2 C37 124.97(12) . . ?
C1 N2 C3 111.88(12) . . ?
C3 N2 C37 123.14(12) . . ?
C37 C42 C57 121.69(13) . . ?
C41 C42 C37 117.31(13) . . ?
C41 C42 C57 120.94(13) . . ?
N1 C1 Cu1 121.11(10) . . ?
N2 C1 Cu1 135.06(11) . . ?
N2 C1 N1 103.24(12) . . ?
C5 C4 N1 118.56(13) . . ?
C5 C4 C9 122.44(13) . . ?
C9 C4 N1 118.85(13) . . ?
C42 C37 N2 118.65(13) . . ?
C38 C37 N2 118.66(13) . . ?
C38 C37 C42 122.63(13) . . ?
C31 C24 H24 106.1 . . ?
C31 C24 C25 112.37(12) . . ?
C9 C24 H24 106.1 . . ?
C9 C24 C31 112.68(12) . . ?
C9 C24 C25 112.78(12) . . ?
C25 C24 H24 106.1 . . ?
C42 C57 H57 106.1 . . ?
C42 C57 C58 115.22(12) . . ?
C42 C57 C64 110.59(12) . . ?
C58 C57 H57 106.1 . . ?
C64 C57 H57 106.1 . . ?
C64 C57 C58 111.98(12) . . ?
C38 C43 H43 106.2 . . ?
C38 C43 C50 111.95(12) . . ?
C38 C43 C44 113.48(12) . . ?
C50 C43 H43 106.2 . . ?
C50 C43 C44 112.09(12) . . ?
C44 C43 H43 106.2 . . ?
C37 C38 C43 121.82(13) . . ?
C39 C38 C37 117.52(13) . . ?
C39 C38 C43 120.66(13) . . ?
C59 C58 C57 118.31(14) . . ?
C63 C58 C57 123.51(14) . . ?
C63 C58 C59 118.11(15) . . ?
C32 C31 C24 122.27(14) . . ?
C36 C31 C24 118.75(13) . . ?
C36 C31 C32 118.98(14) . . ?
C55 C50 C43 119.16(14) . . ?
C51 C50 C43 122.14(14) . . ?
C51 C50 C55 118.69(15) . . ?
C4 C5 C10 120.92(13) . . ?
C4 C5 C6 117.66(14) . . ?
C6 C5 C10 121.32(13) . . ?
C4 C9 C24 119.88(13) . . ?
C8 C9 C4 117.66(14) . . ?
C8 C9 C24 122.42(13) . . ?
C69 C64 C57 121.85(14) . . ?
C65 C64 C57 119.55(14) . . ?
C65 C64 C69 118.60(15) . . ?
C16 C11 C10 123.02(15) . . ?
C16 C11 C12 118.72(16) . . ?
C12 C11 C10 118.18(14) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 C42 121.93(14) . . ?
C40 C41 H41 119.0 . . ?
C49 C44 C43 117.84(14) . . ?
C45 C44 C43 123.84(14) . . ?
C45 C44 C49 118.31(15) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.92(14) . . ?
C40 C39 H39 119.0 . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.48(16) . . ?
C68 C69 H69 119.8 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 120.99(16) . . ?
C48 C49 H49 119.5 . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.28(13) . . ?
C3 C2 H2 126.9 . . ?
C5 C10 C11 110.72(12) . . ?
C5 C10 H10 105.8 . . ?
C11 C10 H10 105.8 . . ?
C17 C10 C5 113.17(13) . . ?
C17 C10 C11 114.77(13) . . ?
C17 C10 H10 105.8 . . ?
C30 C25 C24 122.51(15) . . ?
C30 C25 C26 118.59(15) . . ?
C26 C25 C24 118.86(14) . . ?
C50 C55 H55 119.7 . . ?
C50 C55 C54 120.63(17) . . ?
C54 C55 H55 119.7 . . ?
C9 C8 H8 119.1 . . ?
C9 C8 C7 121.71(14) . . ?
C7 C8 H8 119.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.52(15) . . ?
C33 C32 H32 119.7 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 120.93(16) . . ?
C60 C59 H59 119.5 . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.02(18) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C10 119.74(14) . . ?
C22 C17 C10 122.01(14) . . ?
C22 C17 C18 118.25(15) . . ?
C41 C40 C39 118.69(13) . . ?
C41 C40 C56 120.47(14) . . ?
C39 C40 C56 120.83(13) . . ?
C72 C71 C70 169.84(18) . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.69(16) . . ?
C66 C65 H65 119.7 . . ?
C71 C72 C73 173.51(18) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.66(13) . . ?
C2 C3 H3 126.7 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.14(16) . . ?
C47 C48 H48 119.9 . . ?
O1 C70 C71 110.51(13) . . ?
O1 C70 C79 110.59(14) . . ?
O1 C70 C85 107.79(13) . . ?
C71 C70 C79 111.91(14) . . ?
C71 C70 C85 109.23(14) . . ?
C79 C70 C85 106.63(13) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.68(17) . . ?
C52 C51 H51 119.7 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.72(14) . . ?
C7 C6 H6 119.1 . . ?
C58 C63 H63 119.5 . . ?
C58 C63 C62 120.91(15) . . ?
C62 C63 H63 119.5 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.61(16) . . ?
C35 C34 H34 120.2 . . ?
C69 C68 H68 119.8 . . ?
C67 C68 C69 120.41(17) . . ?
C67 C68 H68 119.8 . . ?
C31 C36 H36 119.8 . . ?
C31 C36 C35 120.32(15) . . ?
C35 C36 H36 119.8 . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.13(18) . . ?
C29 C30 H30 119.9 . . ?
C8 C7 C23 120.46(15) . . ?
C6 C7 C8 118.78(14) . . ?
C6 C7 C23 120.75(15) . . ?
C74 C73 C72 121.65(16) . . ?
C74 C73 C78 118.69(17) . . ?
C78 C73 C72 119.61(16) . . ?
C80 C79 C70 118.64(16) . . ?
C80 C79 C84 118.96(17) . . ?
C84 C79 C70 122.25(16) . . ?
C62 C61 H61 120.4 . . ?
C62 C61 C60 119.12(16) . . ?
C60 C61 H61 120.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.16(15) . . ?
C34 C33 H33 119.9 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.24(17) . . ?
C19 C18 H18 119.4 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.81(18) . . ?
C81 C80 H80 119.6 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.03(17) . . ?
C53 C54 H54 120.0 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.58(16) . . ?
C21 C22 H22 119.7 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.94(17) . . ?
C27 C26 H26 119.5 . . ?
C48 C47 H47 120.2 . . ?
C46 C47 C48 119.53(16) . . ?
C46 C47 H47 120.2 . . ?
C79 C84 H84 119.6 . . ?
C83 C84 C79 120.80(18) . . ?
C83 C84 H84 119.6 . . ?
C84 C83 H83 120.8 . . ?
C82 C83 C84 118.32(18) . . ?
C82 C83 H83 120.8 . . ?
C34 C35 C36 120.39(17) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.70(16) . . ?
C46 C45 H45 119.6 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.38(16) . . ?
C67 C66 H66 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.74(17) . . ?
C20 C19 H19 120.1 . . ?
C85 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C85 120.92(18) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 C63 120.38(16) . . ?
C61 C62 H62 119.8 . . ?
C68 C67 H67 120.3 . . ?
C66 C67 C68 119.39(16) . . ?
C66 C67 H67 120.3 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.58(17) . . ?
C20 C21 H21 119.7 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.89(17) . . ?
C13 C12 H12 119.6 . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.39(17) . . ?
C75 C74 H74 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.17(19) . . ?
C28 C27 H27 119.9 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.54(16) . . ?
C61 C60 H60 119.7 . . ?
C90 C85 C70 117.31(15) . . ?
C86 C85 C70 123.70(15) . . ?
C86 C85 C90 118.98(16) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.78(16) . . ?
C52 C53 H53 120.1 . . ?
C47 C46 C45 120.33(17) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C80 C81 H81 120.8 . . ?
C82 C81 C80 118.40(18) . . ?
C82 C81 H81 120.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.52(17) . . ?
C29 C28 H28 120.2 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 119.91(19) . . ?
C77 C76 H76 120.0 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.58(18) . . ?
C13 C14 H14 120.2 . . ?
C90 C89 H89 120.8 . . ?
C88 C89 C90 118.36(18) . . ?
C88 C89 H89 120.8 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.19(17) . . ?
C53 C52 H52 119.9 . . ?
F1 C82 C83 118.64(19) . . ?
F1 C82 C81 118.65(19) . . ?
C81 C82 C83 122.71(19) . . ?
C74 C75 C76 120.35(19) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.64(18) . . ?
C28 C29 H29 119.7 . . ?
C85 C86 H86 119.6 . . ?
C85 C86 C87 120.83(18) . . ?
C87 C86 H86 119.6 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C73 C78 H78 119.8 . . ?
C77 C78 C73 120.44(19) . . ?
C77 C78 H78 119.8 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.82(18) . . ?
C14 C15 H15 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.97(19) . . ?
C14 C13 H13 120.0 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.22(18) . . ?
C78 C77 H77 119.9 . . ?
C19 C20 C21 119.61(17) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
F2 C88 C89 118.30(18) . . ?
F2 C88 C87 118.83(18) . . ?
C89 C88 C87 122.87(18) . . ?
C86 C87 H87 121.0 . . ?
C88 C87 C86 117.98(18) . . ?
C88 C87 H87 121.0 . . ?
H93A C93 H93B 107.6 . . ?
C92 C93 H93A 108.7 . . ?
C92 C93 H93B 108.7 . . ?
C94 C93 H93A 108.7 . . ?
C94 C93 H93B 108.7 . . ?
C94 C93 C92 114.1(4) . . ?
C93 C92 H92A 108.9 . . ?
C93 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C91 C92 C93 113.4(3) . . ?
C91 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
C93 C94 H94A 109.0 . . ?
C93 C94 H94B 109.0 . . ?
C95 C94 C93 113.1(4) . . ?
C95 C94 H94A 109.0 . . ?
C95 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C100 C99 H99 121.3 . . ?
C100 C99 C98 117.4(11) . . ?
C98 C99 H99 121.3 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.8(10) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 118.7 . . ?
C96 C101 C100 122.6(10) . . ?
C96 C101 H101 118.7 . . ?
C101 C96 H96 121.3 . . ?
C101 C96 C97 117.4(10) . . ?
C97 C96 H96 121.3 . . ?
C96 C97 H97 120.8 . . ?
C98 C97 C96 118.4(10) . . ?
C98 C97 H97 120.8 . . ?
C99 C98 H98 118.8 . . ?
C97 C98 C99 122.4(10) . . ?
C97 C98 H98 118.8 . . ?

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 C70 C71 29.2(2) . . . . ?
Cu1 O1 C70 C79 -95.28(15) . . . . ?
Cu1 O1 C70 C85 148.51(12) . . . . ?
O1 Cu1 C1 N1 -30.4(3) . . . . ?
O1 Cu1 C1 N2 139.11(19) . . . . ?
O1 C70 C79 C80 -18.4(2) . . . . ?
O1 C70 C79 C84 166.11(15) . . . . ?
O1 C70 C85 C90 40.7(2) . . . . ?
O1 C70 C85 C86 -138.49(18) . . . . ?
N1 C4 C5 C10 0.9(2) . . . . ?
N1 C4 C5 C6 177.20(13) . . . . ?
N1 C4 C9 C24 0.6(2) . . . . ?
N1 C4 C9 C8 -177.19(13) . . . . ?
N1 C2 C3 N2 0.09(16) . . . . ?
F2 C88 C87 C86 -178.25(19) . . . . ?
N2 C37 C38 C43 2.7(2) . . . . ?
N2 C37 C38 C39 -177.85(13) . . . . ?
C42 C37 C38 C43 179.96(13) . . . . ?
C42 C37 C38 C39 -0.6(2) . . . . ?
C42 C57 C58 C59 175.11(14) . . . . ?
C42 C57 C58 C63 -8.0(2) . . . . ?
C42 C57 C64 C69 -81.06(17) . . . . ?
C42 C57 C64 C65 98.87(16) . . . . ?
C42 C41 C40 C39 -0.6(2) . . . . ?
C42 C41 C40 C56 179.73(14) . . . . ?
C1 Cu1 O1 C70 162.13(19) . . . . ?
C1 N1 C4 C5 -90.79(17) . . . . ?
C1 N1 C4 C9 84.91(17) . . . . ?
C1 N1 C2 C3 0.18(17) . . . . ?
C1 N2 C37 C42 103.59(16) . . . . ?
C1 N2 C37 C38 -79.03(18) . . . . ?
C1 N2 C3 C2 -0.34(17) . . . . ?
C4 N1 C1 Cu1 -12.07(18) . . . . ?
C4 N1 C1 N2 175.51(12) . . . . ?
C4 N1 C2 C3 -175.47(13) . . . . ?
C4 C5 C10 C11 133.18(15) . . . . ?
C4 C5 C10 C17 -96.34(17) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C4 C9 C8 C7 0.6(2) . . . . ?
C37 N2 C1 Cu1 8.5(2) . . . . ?
C37 N2 C1 N1 179.32(12) . . . . ?
C37 N2 C3 C2 -179.25(13) . . . . ?
C37 C42 C57 C58 117.68(15) . . . . ?
C37 C42 C57 C64 -114.08(15) . . . . ?
C37 C42 C41 C40 0.6(2) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C24 C31 C32 C33 179.45(14) . . . . ?
C24 C31 C36 C35 179.52(15) . . . . ?
C24 C9 C8 C7 -177.17(15) . . . . ?
C24 C25 C30 C29 177.51(16) . . . . ?
C24 C25 C26 C27 -177.28(15) . . . . ?
C57 C42 C37 N2 -5.6(2) . . . . ?
C57 C42 C37 C38 177.17(13) . . . . ?
C57 C42 C41 C40 -176.57(14) . . . . ?
C57 C58 C59 C60 177.50(17) . . . . ?
C57 C58 C63 C62 -177.45(15) . . . . ?
C57 C64 C69 C68 178.15(15) . . . . ?
C57 C64 C65 C66 -179.49(15) . . . . ?
C43 C38 C39 C40 179.99(13) . . . . ?
C43 C50 C55 C54 178.42(15) . . . . ?
C43 C50 C51 C52 -179.14(15) . . . . ?
C43 C44 C49 C48 177.90(15) . . . . ?
C43 C44 C45 C46 -178.50(16) . . . . ?
C38 C43 C50 C55 88.17(17) . . . . ?
C38 C43 C50 C51 -93.02(17) . . . . ?
C38 C43 C44 C49 -176.01(13) . . . . ?
C38 C43 C44 C45 2.2(2) . . . . ?
C38 C39 C40 C41 0.1(2) . . . . ?
C38 C39 C40 C56 179.70(14) . . . . ?
C58 C57 C64 C69 48.92(19) . . . . ?
C58 C57 C64 C65 -131.15(14) . . . . ?
C58 C59 C60 C61 0.4(3) . . . . ?
C58 C63 C62 C61 -0.2(3) . . . . ?
C31 C24 C9 C4 -158.53(13) . . . . ?
C31 C24 C9 C8 19.1(2) . . . . ?
C31 C24 C25 C30 -99.07(17) . . . . ?
C31 C24 C25 C26 78.92(17) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C36 C35 C34 1.2(3) . . . . ?
C50 C43 C38 C37 -124.47(15) . . . . ?
C50 C43 C38 C39 56.09(18) . . . . ?
C50 C43 C44 C49 55.94(18) . . . . ?
C50 C43 C44 C45 -125.81(16) . . . . ?
C50 C55 C54 C53 0.5(3) . . . . ?
C50 C51 C52 C53 1.0(3) . . . . ?
C5 C4 C9 C24 176.10(13) . . . . ?
C5 C4 C9 C8 -1.7(2) . . . . ?
C5 C10 C17 C18 125.13(16) . . . . ?
C5 C10 C17 C22 -55.7(2) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C5 C6 C7 C23 -179.41(16) . . . . ?
C9 C4 C5 C10 -174.66(14) . . . . ?
C9 C4 C5 C6 1.7(2) . . . . ?
C9 C24 C31 C32 -94.23(17) . . . . ?
C9 C24 C31 C36 85.46(17) . . . . ?
C9 C24 C25 C30 29.6(2) . . . . ?
C9 C24 C25 C26 -152.39(14) . . . . ?
C9 C8 C7 C6 0.5(2) . . . . ?
C9 C8 C7 C23 179.41(16) . . . . ?
C64 C57 C58 C59 47.57(19) . . . . ?
C64 C57 C58 C63 -135.52(15) . . . . ?
C64 C69 C68 C67 1.3(3) . . . . ?
C64 C65 C66 C67 1.4(3) . . . . ?
C11 C10 C17 C18 -106.46(17) . . . . ?
C11 C10 C17 C22 72.73(19) . . . . ?
C11 C16 C15 C14 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C41 C42 C37 N2 177.31(13) . . . . ?
C41 C42 C37 C38 0.0(2) . . . . ?
C41 C42 C57 C58 -65.29(18) . . . . ?
C41 C42 C57 C64 62.95(18) . . . . ?
C44 C43 C38 C37 107.41(16) . . . . ?
C44 C43 C38 C39 -72.03(17) . . . . ?
C44 C43 C50 C55 -142.98(14) . . . . ?
C44 C43 C50 C51 35.8(2) . . . . ?
C44 C49 C48 C47 0.5(3) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C69 C64 C65 C66 0.4(2) . . . . ?
C69 C68 C67 C66 0.6(3) . . . . ?
C49 C44 C45 C46 -0.3(2) . . . . ?
C49 C48 C47 C46 0.1(3) . . . . ?
C2 N1 C1 Cu1 172.05(10) . . . . ?
C2 N1 C1 N2 -0.37(16) . . . . ?
C2 N1 C4 C5 84.47(19) . . . . ?
C2 N1 C4 C9 -99.83(17) . . . . ?
C10 C5 C6 C7 175.77(15) . . . . ?
C10 C11 C16 C15 176.51(15) . . . . ?
C10 C11 C12 C13 -176.50(15) . . . . ?
C10 C17 C18 C19 179.17(16) . . . . ?
C10 C17 C22 C21 -178.53(16) . . . . ?
C25 C24 C31 C32 34.5(2) . . . . ?
C25 C24 C31 C36 -145.80(15) . . . . ?
C25 C24 C9 C4 72.94(17) . . . . ?
C25 C24 C9 C8 -109.39(16) . . . . ?
C25 C30 C29 C28 -0.3(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C55 C50 C51 C52 -0.3(2) . . . . ?
C55 C54 C53 C52 0.2(3) . . . . ?
C32 C31 C36 C35 -0.8(2) . . . . ?
C59 C58 C63 C62 -0.5(2) . . . . ?
C16 C11 C10 C5 132.04(15) . . . . ?
C16 C11 C10 C17 2.4(2) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C17 C22 C21 C20 -0.7(3) . . . . ?
C71 C70 C79 C80 -142.12(16) . . . . ?
C71 C70 C79 C84 42.4(2) . . . . ?
C71 C70 C85 C90 160.77(16) . . . . ?
C71 C70 C85 C86 -18.4(2) . . . . ?
C65 C64 C69 C68 -1.8(2) . . . . ?
C65 C66 C67 C68 -1.9(3) . . . . ?
C72 C71 C70 O1 42.8(11) . . . . ?
C72 C71 C70 C79 166.5(10) . . . . ?
C72 C71 C70 C85 -75.6(10) . . . . ?
C72 C73 C74 C75 176.79(17) . . . . ?
C72 C73 C78 C77 -176.26(17) . . . . ?
C3 N2 C1 Cu1 -170.37(12) . . . . ?
C3 N2 C1 N1 0.43(15) . . . . ?
C3 N2 C37 C42 -77.64(18) . . . . ?
C3 N2 C37 C38 99.74(17) . . . . ?
C48 C47 C46 C45 -0.8(3) . . . . ?
C70 C79 C80 C81 -175.26(16) . . . . ?
C70 C79 C84 C83 175.37(16) . . . . ?
C70 C85 C86 C87 176.69(18) . . . . ?
C51 C50 C55 C54 -0.4(2) . . . . ?
C6 C5 C10 C11 -43.02(19) . . . . ?
C6 C5 C10 C17 87.45(18) . . . . ?
C63 C58 C59 C60 0.4(3) . . . . ?
C36 C31 C32 C33 -0.2(2) . . . . ?
C30 C25 C26 C27 0.8(2) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C73 C78 C77 C76 -0.8(3) . . . . ?
C79 C70 C85 C90 -78.12(19) . . . . ?
C79 C70 C85 C86 102.7(2) . . . . ?
C79 C80 C81 C82 -0.5(3) . . . . ?
C79 C84 C83 C82 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C18 C17 C22 C21 0.7(3) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C80 C79 C84 C83 -0.1(3) . . . . ?
C80 C81 C82 F1 -179.67(17) . . . . ?
C80 C81 C82 C83 0.3(3) . . . . ?
C54 C53 C52 C51 -0.9(3) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
C22 C21 C20 C19 0.1(3) . . . . ?
C26 C25 C30 C29 -0.5(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C84 C79 C80 C81 0.3(3) . . . . ?
C84 C83 C82 F1 179.94(17) . . . . ?
C84 C83 C82 C81 -0.1(3) . . . . ?
C35 C34 C33 C32 -0.5(3) . . . . ?
C45 C44 C49 C48 -0.4(2) . . . . ?
C90 C85 C86 C87 -2.4(3) . . . . ?
C90 C89 C88 F2 177.74(19) . . . . ?
C90 C89 C88 C87 -1.7(3) . . . . ?
C62 C61 C60 C59 -1.2(3) . . . . ?
C12 C11 C10 C5 -51.30(18) . . . . ?
C12 C11 C10 C17 179.07(14) . . . . ?
C12 C11 C16 C15 -0.1(2) . . . . ?
C74 C73 C78 C77 1.1(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C60 C61 C62 C63 1.0(3) . . . . ?
C85 C70 C79 C80 98.49(17) . . . . ?
C85 C70 C79 C84 -76.96(19) . . . . ?
C85 C90 C89 C88 0.1(3) . . . . ?
C85 C86 C87 C88 0.9(3) . . . . ?
C89 C90 C85 C70 -177.26(18) . . . . ?
C89 C90 C85 C86 1.9(3) . . . . ?
C89 C88 C87 C86 1.2(3) . . . . ?
C75 C76 C77 C78 -0.1(3) . . . . ?
C78 C73 C74 C75 -0.5(3) . . . . ?
C15 C14 C13 C12 -0.2(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C77 C76 C75 C74 0.7(3) . . . . ?
C92 C93 C94 C95 177.8(5) . . . . ?
C94 C93 C92 C91 177.7(4) . . . . ?
C99 C100 C101 C96 0.7(18) . . . . ?
C100 C99 C98 C97 14(2) . . . . ?
C100 C101 C96 C97 -5(2) . . . . ?
C101 C96 C97 C98 13(2) . . . . ?
C96 C97 C98 C99 -18(2) . . . . ?
C98 C99 C100 C101 -5.0(16) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ba128_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345812'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H59 Cu N2 S'
_chemical_formula_sum            'C75 H59 Cu N2 S'
_chemical_formula_weight         1083.84
_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'
N N 0.0061 0.0033 '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                   11.1621(6)
_cell_length_b                   28.8506(19)
_cell_length_c                   18.6601(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.503(2)
_cell_angle_gamma                90
_cell_volume                     5790.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.9624.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.258
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            176334
_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         26.413
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10932
_reflns_number_total             11872
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.021
_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)+(0.0508P)²+4.6028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1017
_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 Ternary CH refined with riding coordinates:
 C24(H24), C11(H11), C45(H45), C59(H59)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C40(H40), C3(H3), C36(H36), C9(H9), C13(H13), C71(H71),
 C67(H67), C15(H15), C61(H61), C14(H14), C43(H43), C75(H75), C35(H35), C53(H53),
  C30(H30), C23(H23), C16(H16), C32(H32), C34(H34), C17(H17), C26(H26),
 C62(H62), C51(H51), C70(H70), C57(H57), C64(H64), C33(H33), C65(H65), C63(H63),
  C47(H47), C29(H29), C28(H28), C19(H19), C27(H27), C69(H69), C54(H54),
 C55(H55), C56(H56), C49(H49), C50(H50), C22(H22), C48(H48), C21(H21), C68(H68),
  C76(H76), C20(H20), C77(H77)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42101(2) 0.66136(2) 0.72748(2) 0.02126(7) Uani 1 1 d . . . . .
S1 S 0.73633(6) 0.80298(2) 0.69219(3) 0.04436(13) Uani 1 1 d . . . . .
N2 N 0.18590(11) 0.61343(4) 0.71536(7) 0.0159(2) Uani 1 1 d . . . . .
N1 N 0.28751(11) 0.58127(4) 0.64692(7) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.29552(14) 0.61616(5) 0.69675(8) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.57845(14) 0.53604(5) 0.61267(8) 0.0192(3) Uani 1 1 d . . . . .
H6 H 0.648635 0.517996 0.637200 0.023 Uiso 1 1 calc R U . . .
C39 C 0.09649(14) 0.68633(5) 0.74435(8) 0.0193(3) Uani 1 1 d . . . . .
C66 C -0.06987(15) 0.68559(5) 0.62077(9) 0.0207(3) Uani 1 1 d . . . . .
C4 C 0.38415(13) 0.57130(5) 0.61110(8) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.48686(14) 0.54518(5) 0.64910(8) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.56986(14) 0.55259(5) 0.54147(9) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.37216(14) 0.58910(5) 0.53971(8) 0.0164(3) Uani 1 1 d . . . . .
C24 C 0.49893(14) 0.52687(5) 0.72756(8) 0.0191(3) Uani 1 1 d . . . . .
H24 H 0.418889 0.534453 0.739375 0.023 Uiso 1 1 calc R U . . .
C38 C 0.15568(14) 0.64426(5) 0.76880(8) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.17590(14) 0.55753(5) 0.63464(8) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.149637 0.532011 0.602050 0.022 Uiso 1 1 calc R U . . .
C44 C 0.19202(14) 0.63139(5) 0.84360(8) 0.0190(3) Uani 1 1 d . . . . .
C40 C 0.06995(16) 0.71547(6) 0.79795(9) 0.0225(3) Uani 1 1 d . . . . .
H40 H 0.030103 0.744329 0.783006 0.027 Uiso 1 1 calc R U . . .
C31 C 0.50771(15) 0.47411(6) 0.72744(8) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.11174(14) 0.57788(5) 0.67820(9) 0.0192(3) Uani 1 1 d . . . . .
H3 H 0.031656 0.569419 0.682420 0.023 Uiso 1 1 calc R U . . .
C12 C 0.16235(14) 0.59105(5) 0.44506(8) 0.0192(3) Uani 1 1 d . . . . .
C36 C 0.62063(16) 0.45076(6) 0.73981(9) 0.0226(3) Uani 1 1 d . . . . .
H36 H 0.696184 0.467812 0.751683 0.027 Uiso 1 1 calc R U . . .
C25 C 0.60149(15) 0.55040(6) 0.78745(9) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.46686(14) 0.57919(5) 0.50594(8) 0.0180(3) Uani 1 1 d . . . . .
H9 H 0.460897 0.590881 0.457513 0.022 Uiso 1 1 calc R U . . .
C46 C 0.35861(16) 0.59408(6) 0.94440(9) 0.0223(3) Uani 1 1 d . . . . .
C37 C 0.67152(15) 0.54273(6) 0.50394(9) 0.0232(3) Uani 1 1 d . . . . .
H37A H 0.745203 0.561190 0.527557 0.035 Uiso 1 1 calc R U . . .
H37B H 0.642514 0.550907 0.451149 0.035 Uiso 1 1 calc R U . . .
H37C H 0.692769 0.509716 0.508784 0.035 Uiso 1 1 calc R U . . .
C13 C 0.18933(15) 0.56686(6) 0.38686(9) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.272238 0.566291 0.382589 0.027 Uiso 1 1 calc R U . . .
C11 C 0.26038(14) 0.61892(5) 0.50127(8) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.220675 0.628702 0.540955 0.022 Uiso 1 1 calc R U . . .
C42 C 0.10075(16) 0.70306(6) 0.87300(9) 0.0223(3) Uani 1 1 d . . . . .
C45 C 0.26653(15) 0.58704(5) 0.86827(8) 0.0202(3) Uani 1 1 d . . . . .
H45 H 0.317350 0.581859 0.832241 0.024 Uiso 1 1 calc R U . . .
C52 C 0.18636(16) 0.54391(6) 0.86500(9) 0.0232(3) Uani 1 1 d . . . . .
C60 C 0.09099(15) 0.74975(5) 0.64761(8) 0.0203(3) Uani 1 1 d . . . . .
C59 C 0.06256(15) 0.69911(5) 0.66194(8) 0.0197(3) Uani 1 1 d . . . . .
H59 H 0.117956 0.679979 0.639536 0.024 Uiso 1 1 calc R U . . .
C71 C -0.16707(16) 0.68293(6) 0.65451(10) 0.0259(3) Uani 1 1 d . . . . .
H71 H -0.150748 0.687412 0.706667 0.031 Uiso 1 1 calc R U . . .
C67 C -0.09589(18) 0.67770(6) 0.54467(10) 0.0294(4) Uani 1 1 d . . . . .
H67 H -0.030756 0.679315 0.520785 0.035 Uiso 1 1 calc R U . . .
C18 C 0.30381(15) 0.66355(5) 0.47129(9) 0.0220(3) Uani 1 1 d . . . . .
C15 C -0.02474(16) 0.54327(6) 0.34058(10) 0.0268(4) Uani 1 1 d . . . . .
H15 H -0.088391 0.527973 0.304197 0.032 Uiso 1 1 calc R U . . .
C61 C -0.00137(17) 0.78199(6) 0.61872(10) 0.0259(3) Uani 1 1 d . . . . .
H61 H -0.086187 0.773363 0.610050 0.031 Uiso 1 1 calc R U . . .
C14 C 0.09646(16) 0.54349(6) 0.33480(9) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.116302 0.527530 0.294930 0.031 Uiso 1 1 calc R U . . .
C43 C 0.16211(15) 0.66137(5) 0.89469(9) 0.0213(3) Uani 1 1 d . . . . .
H43 H 0.184276 0.653097 0.945829 0.026 Uiso 1 1 calc R U . . .
C75 C 0.79586(16) 0.78734(6) 0.82960(11) 0.0309(4) Uani 1 1 d . . . . .
H75 H 0.799124 0.774625 0.877051 0.037 Uiso 1 1 calc R U . . .
C35 C 0.62373(18) 0.40264(6) 0.73492(10) 0.0288(4) Uani 1 1 d . . . . .
H35 H 0.701295 0.387119 0.743235 0.035 Uiso 1 1 calc R U . . .
C72 C 0.53662(16) 0.71003(6) 0.74830(10) 0.0284(4) Uani 1 1 d . . . . .
C58 C 0.07306(18) 0.73472(6) 0.93108(9) 0.0284(4) Uani 1 1 d . . . . .
H58A H 0.080296 0.767074 0.916804 0.043 Uiso 1 1 calc R U . . .
H58B H 0.132490 0.728705 0.979285 0.043 Uiso 1 1 calc R U . . .
H58C H -0.011567 0.728905 0.934806 0.043 Uiso 1 1 calc R U . . .
C53 C 0.06191(18) 0.54597(6) 0.86518(10) 0.0305(4) Uani 1 1 d . . . . .
H53 H 0.023084 0.575258 0.865350 0.037 Uiso 1 1 calc R U . . .
C30 C 0.62379(17) 0.53472(7) 0.86092(9) 0.0291(4) Uani 1 1 d . . . . .
H30 H 0.578280 0.509030 0.871710 0.035 Uiso 1 1 calc R U . . .
C23 C 0.36708(17) 0.69595(6) 0.52336(10) 0.0307(4) Uani 1 1 d . . . . .
H23 H 0.379122 0.690080 0.574893 0.037 Uiso 1 1 calc R U . . .
C16 C -0.05200(16) 0.56556(7) 0.39990(10) 0.0296(4) Uani 1 1 d . . . . .
H16 H -0.134225 0.564774 0.405292 0.036 Uiso 1 1 calc R U . . .
C32 C 0.39867(16) 0.44817(6) 0.71177(9) 0.0259(3) Uani 1 1 d . . . . .
H32 H 0.321072 0.463574 0.704273 0.031 Uiso 1 1 calc R U . . .
C34 C 0.51447(19) 0.37728(6) 0.71800(10) 0.0325(4) Uani 1 1 d . . . . .
H34 H 0.516888 0.344485 0.714013 0.039 Uiso 1 1 calc R U . . .
C17 C 0.04087(15) 0.58917(6) 0.45173(9) 0.0256(3) Uani 1 1 d . . . . .
H17 H 0.021186 0.604274 0.492379 0.031 Uiso 1 1 calc R U . . .
C26 C 0.66808(17) 0.58849(6) 0.77359(10) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.654089 0.599804 0.724223 0.035 Uiso 1 1 calc R U . . .
C62 C 0.02873(19) 0.82690(6) 0.60226(10) 0.0320(4) Uani 1 1 d . . . . .
H62 H -0.035610 0.848678 0.582896 0.038 Uiso 1 1 calc R U . . .
C51 C 0.33727(19) 0.57677(6) 1.00962(10) 0.0296(4) Uani 1 1 d . . . . .
H51 H 0.266188 0.558138 1.007380 0.036 Uiso 1 1 calc R U . . .
C70 C -0.28791(18) 0.67374(6) 0.61238(11) 0.0315(4) Uani 1 1 d . . . . .
H70 H -0.353709 0.672694 0.635781 0.038 Uiso 1 1 calc R U . . .
C57 C 0.24078(18) 0.50043(6) 0.86386(10) 0.0290(4) Uani 1 1 d . . . . .
H57 H 0.325352 0.498360 0.863052 0.035 Uiso 1 1 calc R U . . .
C64 C 0.24445(18) 0.80815(7) 0.64243(10) 0.0340(4) Uani 1 1 d . . . . .
H64 H 0.329040 0.816891 0.650315 0.041 Uiso 1 1 calc R U . . .
C33 C 0.40130(18) 0.40002(7) 0.70689(10) 0.0321(4) Uani 1 1 d . . . . .
H33 H 0.326022 0.382815 0.696016 0.038 Uiso 1 1 calc R U . . .
C65 C 0.21485(17) 0.76350(6) 0.65964(9) 0.0278(4) Uani 1 1 d . . . . .
H65 H 0.279601 0.742029 0.679835 0.033 Uiso 1 1 calc R U . . .
C63 C 0.1512(2) 0.83993(6) 0.61388(10) 0.0342(4) Uani 1 1 d . . . . .
H63 H 0.171419 0.870529 0.602349 0.041 Uiso 1 1 calc R U . . .
C47 C 0.46425(17) 0.62052(7) 0.94883(10) 0.0296(4) Uani 1 1 d . . . . .
H47 H 0.480555 0.631933 0.904615 0.036 Uiso 1 1 calc R U . . .
C29 C 0.71155(19) 0.55627(7) 0.91813(10) 0.0369(4) Uani 1 1 d . . . . .
H29 H 0.726392 0.545008 0.967571 0.044 Uiso 1 1 calc R U . . .
C28 C 0.77756(19) 0.59411(8) 0.90346(11) 0.0388(5) Uani 1 1 d . . . . .
H28 H 0.837701 0.608815 0.942628 0.047 Uiso 1 1 calc R U . . .
C19 C 0.28616(18) 0.67328(6) 0.39637(10) 0.0297(4) Uani 1 1 d . . . . .
H19 H 0.241403 0.652112 0.359965 0.036 Uiso 1 1 calc R U . . .
C27 C 0.75531(19) 0.61032(7) 0.83143(11) 0.0373(4) Uani 1 1 d . . . . .
H27 H 0.799674 0.636500 0.821202 0.045 Uiso 1 1 calc R U . . .
C69 C -0.31245(19) 0.66618(7) 0.53694(11) 0.0351(4) Uani 1 1 d . . . . .
H69 H -0.394982 0.660114 0.508226 0.042 Uiso 1 1 calc R U . . .
C54 C -0.0064(2) 0.50551(7) 0.86511(12) 0.0379(4) Uani 1 1 d . . . . .
H54 H -0.091249 0.507374 0.865391 0.046 Uiso 1 1 calc R U . . .
C55 C 0.0490(2) 0.46269(7) 0.86464(11) 0.0377(4) Uani 1 1 d . . . . .
H55 H 0.002568 0.435113 0.864843 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1727(2) 0.46024(6) 0.86388(11) 0.0361(4) Uani 1 1 d . . . . .
H56 H 0.210985 0.430882 0.863373 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5236(2) 0.61342(7) 1.08194(11) 0.0398(5) Uani 1 1 d . . . . .
H49 H 0.579434 0.620151 1.128912 0.048 Uiso 1 1 calc R U . . .
C73 C 0.61338(17) 0.73951(7) 0.75576(10) 0.0307(4) Uani 1 1 d . . . . .
C50 C 0.4200(2) 0.58677(7) 1.07794(10) 0.0380(5) Uani 1 1 d . . . . .
H50 H 0.404759 0.575065 1.122280 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4126(2) 0.73663(7) 0.50082(13) 0.0421(5) Uani 1 1 d . . . . .
H22 H 0.454597 0.758535 0.536853 0.051 Uiso 1 1 calc R U . . .
C48 C 0.54656(19) 0.63047(8) 1.01754(11) 0.0397(5) Uani 1 1 d . . . . .
H48 H 0.618181 0.648883 1.020199 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3970(2) 0.74531(7) 0.42613(13) 0.0421(5) Uani 1 1 d . . . . .
H21 H 0.429723 0.772815 0.410693 0.051 Uiso 1 1 calc R U . . .
C68 C -0.2157(2) 0.66748(7) 0.50321(11) 0.0387(5) Uani 1 1 d . . . . .
H68 H -0.231754 0.661354 0.451484 0.046 Uiso 1 1 calc R U . . .
C76 C 0.87785(19) 0.82105(7) 0.81982(14) 0.0432(5) Uani 1 1 d . . . . .
H76 H 0.940884 0.834148 0.859250 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3337(2) 0.71392(7) 0.37412(12) 0.0388(5) Uani 1 1 d . . . . .
H20 H 0.322224 0.719971 0.322681 0.047 Uiso 1 1 calc R U . . .
C74 C 0.70897(17) 0.77336(6) 0.76591(11) 0.0302(4) Uani 1 1 d . . . . .
C77 C 0.8583(2) 0.83314(7) 0.74843(15) 0.0445(5) Uani 1 1 d . . . . .
H77 H 0.905989 0.855624 0.730996 0.053 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 C1 1.8873(15) . ?
Cu1 C72 1.8762(18) . ?
S1 C74 1.715(2) . ?
S1 C77 1.717(2) . ?
N2 C1 1.3605(19) . ?
N2 C38 1.4420(18) . ?
N2 C3 1.382(2) . ?
N1 C1 1.3570(19) . ?
N1 C4 1.4416(18) . ?
N1 C2 1.3860(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(2) . ?
C6 C8 1.391(2) . ?
C39 C38 1.399(2) . ?
C39 C40 1.398(2) . ?
C39 C59 1.527(2) . ?
C66 C59 1.523(2) . ?
C66 C71 1.394(2) . ?
C66 C67 1.390(2) . ?
C4 C5 1.397(2) . ?
C4 C10 1.401(2) . ?
C5 C24 1.528(2) . ?
C8 C9 1.394(2) . ?
C8 C37 1.511(2) . ?
C10 C9 1.397(2) . ?
C10 C11 1.527(2) . ?
C24 H24 1.0000 . ?
C24 C31 1.525(2) . ?
C24 C25 1.529(2) . ?
C38 C44 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(2) . ?
C44 C45 1.528(2) . ?
C44 C43 1.393(2) . ?
C40 H40 0.9500 . ?
C40 C42 1.397(2) . ?
C31 C36 1.393(2) . ?
C31 C32 1.392(2) . ?
C3 H3 0.9500 . ?
C12 C13 1.390(2) . ?
C12 C11 1.527(2) . ?
C12 C17 1.395(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.392(2) . ?
C25 C30 1.401(2) . ?
C25 C26 1.389(3) . ?
C9 H9 0.9500 . ?
C46 C45 1.528(2) . ?
C46 C51 1.394(2) . ?
C46 C47 1.388(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C11 H11 1.0000 . ?
C11 C18 1.533(2) . ?
C42 C43 1.390(2) . ?
C42 C58 1.511(2) . ?
C45 H45 1.0000 . ?
C45 C52 1.524(2) . ?
C52 C53 1.391(3) . ?
C52 C57 1.397(2) . ?
C60 C59 1.534(2) . ?
C60 C61 1.386(2) . ?
C60 C65 1.398(2) . ?
C59 H59 1.0000 . ?
C71 H71 0.9500 . ?
C71 C70 1.393(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(3) . ?
C18 C23 1.396(2) . ?
C18 C19 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(2) . ?
C15 C16 1.383(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(2) . ?
C14 H14 0.9500 . ?
C43 H43 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.381(3) . ?
C75 C74 1.378(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(3) . ?
C72 C73 1.189(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.394(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(3) . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.378(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(3) . ?
C64 C63 1.382(3) . ?
C33 H33 0.9500 . ?
C65 H65 0.9500 . ?
C63 H63 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C27 H27 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.388(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(3) . ?
C56 H56 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.374(3) . ?
C49 C48 1.385(3) . ?
C73 C74 1.421(3) . ?
C50 H50 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.381(3) . ?
C48 H48 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.377(3) . ?
C68 H68 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.337(3) . ?
C20 H20 0.9500 . ?
C77 H77 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
C72 Cu1 C1 173.51(7) . . ?
C74 S1 C77 92.55(11) . . ?
C1 N2 C38 122.23(13) . . ?
C1 N2 C3 111.94(12) . . ?
C3 N2 C38 125.82(13) . . ?
C1 N1 C4 123.04(12) . . ?
C1 N1 C2 111.80(12) . . ?
C2 N1 C4 125.15(12) . . ?
N2 C1 Cu1 127.41(11) . . ?
N1 C1 Cu1 128.92(11) . . ?
N1 C1 N2 103.47(12) . . ?
C5 C6 H6 119.1 . . ?
C8 C6 H6 119.1 . . ?
C8 C6 C5 121.87(14) . . ?
C38 C39 C59 120.41(13) . . ?
C40 C39 C38 117.42(14) . . ?
C40 C39 C59 122.16(14) . . ?
C71 C66 C59 123.62(15) . . ?
C67 C66 C59 117.82(14) . . ?
C67 C66 C71 118.48(16) . . ?
C5 C4 N1 119.12(13) . . ?
C5 C4 C10 122.52(13) . . ?
C10 C4 N1 118.35(13) . . ?
C6 C5 C4 117.61(14) . . ?
C6 C5 C24 120.85(13) . . ?
C4 C5 C24 121.54(13) . . ?
C6 C8 C9 118.75(14) . . ?
C6 C8 C37 120.63(14) . . ?
C9 C8 C37 120.61(14) . . ?
C4 C10 C11 120.77(13) . . ?
C9 C10 C4 117.55(13) . . ?
C9 C10 C11 121.67(13) . . ?
C5 C24 H24 106.3 . . ?
C5 C24 C25 113.82(13) . . ?
C31 C24 C5 109.44(12) . . ?
C31 C24 H24 106.3 . . ?
C31 C24 C25 114.11(13) . . ?
C25 C24 H24 106.3 . . ?
C39 C38 N2 119.16(13) . . ?
C44 C38 N2 117.92(13) . . ?
C44 C38 C39 122.87(14) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.45(13) . . ?
C3 C2 H2 126.8 . . ?
C38 C44 C45 120.88(13) . . ?
C43 C44 C38 117.43(14) . . ?
C43 C44 C45 121.63(14) . . ?
C39 C40 H40 119.3 . . ?
C42 C40 C39 121.40(14) . . ?
C42 C40 H40 119.3 . . ?
C36 C31 C24 122.55(15) . . ?
C32 C31 C24 118.94(14) . . ?
C32 C31 C36 118.47(15) . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.33(13) . . ?
C2 C3 H3 126.8 . . ?
C13 C12 C11 122.41(14) . . ?
C13 C12 C17 117.96(15) . . ?
C17 C12 C11 119.63(14) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.57(16) . . ?
C35 C36 H36 119.7 . . ?
C30 C25 C24 118.32(15) . . ?
C26 C25 C24 123.28(15) . . ?
C26 C25 C30 118.26(16) . . ?
C8 C9 C10 121.69(14) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C51 C46 C45 122.33(16) . . ?
C47 C46 C45 118.55(14) . . ?
C47 C46 C51 119.05(16) . . ?
C8 C37 H37A 109.5 . . ?
C8 C37 H37B 109.5 . . ?
C8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.83(15) . . ?
C14 C13 H13 119.6 . . ?
C10 C11 H11 106.2 . . ?
C10 C11 C18 110.25(12) . . ?
C12 C11 C10 111.81(12) . . ?
C12 C11 H11 106.2 . . ?
C12 C11 C18 115.48(13) . . ?
C18 C11 H11 106.2 . . ?
C40 C42 C58 121.44(14) . . ?
C43 C42 C40 118.94(14) . . ?
C43 C42 C58 119.58(14) . . ?
C44 C45 H45 106.5 . . ?
C46 C45 C44 110.21(13) . . ?
C46 C45 H45 106.5 . . ?
C52 C45 C44 113.89(13) . . ?
C52 C45 C46 112.80(13) . . ?
C52 C45 H45 106.5 . . ?
C53 C52 C45 122.74(15) . . ?
C53 C52 C57 118.49(16) . . ?
C57 C52 C45 118.74(15) . . ?
C61 C60 C59 122.68(15) . . ?
C61 C60 C65 118.23(15) . . ?
C65 C60 C59 118.97(15) . . ?
C39 C59 C60 113.48(13) . . ?
C39 C59 H59 105.8 . . ?
C66 C59 C39 113.08(13) . . ?
C66 C59 C60 111.97(13) . . ?
C66 C59 H59 105.8 . . ?
C60 C59 H59 105.8 . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.57(16) . . ?
C70 C71 H71 119.7 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.79(17) . . ?
C68 C67 H67 119.6 . . ?
C23 C18 C11 117.31(15) . . ?
C19 C18 C11 124.33(15) . . ?
C19 C18 C23 118.35(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.25(16) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.77(17) . . ?
C62 C61 H61 119.6 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.58(16) . . ?
C15 C14 H14 119.7 . . ?
C44 C43 H43 119.1 . . ?
C42 C43 C44 121.86(15) . . ?
C42 C43 H43 119.1 . . ?
C76 C75 H75 122.2 . . ?
C74 C75 H75 122.2 . . ?
C74 C75 C76 115.51(19) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.41(17) . . ?
C34 C35 H35 119.8 . . ?
C73 C72 Cu1 173.77(17) . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.69(17) . . ?
C54 C53 H53 119.7 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.80(18) . . ?
C29 C30 H30 119.6 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.89(18) . . ?
C22 C23 H23 119.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.11(16) . . ?
C17 C16 H16 119.9 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.16(16) . . ?
C33 C32 H32 119.4 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.66(17) . . ?
C33 C34 H34 120.2 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.19(16) . . ?
C16 C17 H17 119.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.69(17) . . ?
C27 C26 H26 119.7 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.44(18) . . ?
C63 C62 H62 119.8 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.00(19) . . ?
C50 C51 H51 120.0 . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.32(17) . . ?
C69 C70 H70 119.8 . . ?
C52 C57 H57 119.7 . . ?
C56 C57 C52 120.70(18) . . ?
C56 C57 H57 119.7 . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.21(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.71(17) . . ?
C34 C33 H33 120.1 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.83(17) . . ?
C64 C65 H65 119.6 . . ?
C62 C63 C64 119.52(17) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.58(18) . . ?
C48 C47 H47 119.7 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.30(18) . . ?
C28 C29 H29 119.8 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.50(18) . . ?
C27 C28 H28 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.47(18) . . ?
C20 C19 H19 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.43(19) . . ?
C28 C27 H27 119.8 . . ?
C70 C69 H69 120.2 . . ?
C70 C69 C68 119.53(18) . . ?
C68 C69 H69 120.2 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.19(19) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.59(18) . . ?
C56 C55 H55 120.2 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.33(18) . . ?
C55 C56 H56 119.8 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.02(18) . . ?
C48 C49 H49 120.0 . . ?
C72 C73 C74 177.6(2) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.60(18) . . ?
C49 C50 H50 119.7 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.10(19) . . ?
C21 C22 H22 120.0 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.1 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.67(18) . . ?
C20 C21 H21 120.2 . . ?
C67 C68 C69 120.28(18) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C75 C76 H76 123.9 . . ?
C77 C76 C75 112.2(2) . . ?
C77 C76 H76 123.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.50(18) . . ?
C21 C20 H20 119.8 . . ?
C75 C74 S1 108.11(14) . . ?
C75 C74 C73 130.25(19) . . ?
C73 C74 S1 121.59(15) . . ?
S1 C77 H77 124.2 . . ?
C76 C77 S1 111.60(16) . . ?
C76 C77 H77 124.2 . . ?

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
N2 C38 C44 C45 2.6(2) . . . . ?
N2 C38 C44 C43 -179.86(14) . . . . ?
N1 C4 C5 C6 179.77(13) . . . . ?
N1 C4 C5 C24 0.2(2) . . . . ?
N1 C4 C10 C9 179.84(13) . . . . ?
N1 C4 C10 C11 0.9(2) . . . . ?
N1 C2 C3 N2 0.25(16) . . . . ?
C1 N2 C38 C39 88.86(18) . . . . ?
C1 N2 C38 C44 -88.47(18) . . . . ?
C1 N2 C3 C2 -0.15(17) . . . . ?
C1 N1 C4 C5 81.54(18) . . . . ?
C1 N1 C4 C10 -97.24(17) . . . . ?
C1 N1 C2 C3 -0.27(17) . . . . ?
C6 C5 C24 C31 -59.10(19) . . . . ?
C6 C5 C24 C25 69.90(18) . . . . ?
C6 C8 C9 C10 -0.7(2) . . . . ?
C39 C38 C44 C45 -174.57(15) . . . . ?
C39 C38 C44 C43 2.9(2) . . . . ?
C39 C40 C42 C43 1.8(3) . . . . ?
C39 C40 C42 C58 179.48(16) . . . . ?
C66 C71 C70 C69 1.4(3) . . . . ?
C66 C67 C68 C69 1.7(3) . . . . ?
C4 N1 C1 Cu1 4.1(2) . . . . ?
C4 N1 C1 N2 179.33(12) . . . . ?
C4 N1 C2 C3 -179.41(13) . . . . ?
C4 C5 C24 C31 120.50(15) . . . . ?
C4 C5 C24 C25 -110.50(16) . . . . ?
C4 C10 C9 C8 0.0(2) . . . . ?
C4 C10 C11 C12 -100.04(16) . . . . ?
C4 C10 C11 C18 130.07(15) . . . . ?
C5 C6 C8 C9 0.3(2) . . . . ?
C5 C6 C8 C37 179.04(15) . . . . ?
C5 C4 C10 C9 1.1(2) . . . . ?
C5 C4 C10 C11 -177.85(14) . . . . ?
C5 C24 C31 C36 89.35(17) . . . . ?
C5 C24 C31 C32 -88.29(17) . . . . ?
C5 C24 C25 C30 -177.29(14) . . . . ?
C5 C24 C25 C26 7.1(2) . . . . ?
C8 C6 C5 C4 0.8(2) . . . . ?
C8 C6 C5 C24 -179.58(14) . . . . ?
C10 C4 C5 C6 -1.5(2) . . . . ?
C10 C4 C5 C24 178.88(14) . . . . ?
C10 C11 C18 C23 -68.46(18) . . . . ?
C10 C11 C18 C19 110.41(18) . . . . ?
C24 C31 C36 C35 -176.24(14) . . . . ?
C24 C31 C32 C33 176.39(15) . . . . ?
C24 C25 C30 C29 -176.83(16) . . . . ?
C24 C25 C26 C27 175.95(16) . . . . ?
C38 N2 C1 Cu1 -5.7(2) . . . . ?
C38 N2 C1 N1 179.02(12) . . . . ?
C38 N2 C3 C2 -179.14(14) . . . . ?
C38 C39 C40 C42 -0.3(2) . . . . ?
C38 C39 C59 C66 93.90(17) . . . . ?
C38 C39 C59 C60 -137.16(15) . . . . ?
C38 C44 C45 C46 145.10(15) . . . . ?
C38 C44 C45 C52 -86.98(18) . . . . ?
C38 C44 C43 C42 -1.3(2) . . . . ?
C2 N1 C1 Cu1 -175.02(11) . . . . ?
C2 N1 C1 N2 0.17(16) . . . . ?
C2 N1 C4 C5 -99.42(18) . . . . ?
C2 N1 C4 C10 81.80(18) . . . . ?
C44 C45 C52 C53 -21.1(2) . . . . ?
C44 C45 C52 C57 160.69(14) . . . . ?
C40 C39 C38 N2 -179.34(14) . . . . ?
C40 C39 C38 C44 -2.2(2) . . . . ?
C40 C39 C59 C66 -85.84(19) . . . . ?
C40 C39 C59 C60 43.1(2) . . . . ?
C40 C42 C43 C44 -1.0(3) . . . . ?
C31 C24 C25 C30 -50.69(19) . . . . ?
C31 C24 C25 C26 133.71(16) . . . . ?
C31 C36 C35 C34 -0.3(2) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C3 N2 C1 Cu1 175.28(11) . . . . ?
C3 N2 C1 N1 -0.01(16) . . . . ?
C3 N2 C38 C39 -92.25(18) . . . . ?
C3 N2 C38 C44 90.42(19) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C12 C11 C18 C23 163.63(15) . . . . ?
C12 C11 C18 C19 -17.5(2) . . . . ?
C36 C31 C32 C33 -1.3(2) . . . . ?
C36 C35 C34 C33 -0.9(3) . . . . ?
C25 C24 C31 C36 -39.5(2) . . . . ?
C25 C24 C31 C32 142.87(15) . . . . ?
C25 C30 C29 C28 0.8(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C9 C10 C11 C12 81.05(17) . . . . ?
C9 C10 C11 C18 -48.85(19) . . . . ?
C46 C45 C52 C53 105.44(18) . . . . ?
C46 C45 C52 C57 -72.73(18) . . . . ?
C46 C51 C50 C49 -0.4(3) . . . . ?
C46 C47 C48 C49 0.7(3) . . . . ?
C37 C8 C9 C10 -179.46(14) . . . . ?
C13 C12 C11 C10 -56.25(19) . . . . ?
C13 C12 C11 C18 70.87(19) . . . . ?
C13 C12 C17 C16 -2.8(2) . . . . ?
C11 C10 C9 C8 178.97(14) . . . . ?
C11 C12 C13 C14 -177.18(15) . . . . ?
C11 C12 C17 C16 177.53(15) . . . . ?
C11 C18 C23 C22 178.13(17) . . . . ?
C11 C18 C19 C20 -177.15(16) . . . . ?
C45 C44 C43 C42 176.16(15) . . . . ?
C45 C46 C51 C50 -175.72(16) . . . . ?
C45 C46 C47 C48 175.68(16) . . . . ?
C45 C52 C53 C54 -177.42(17) . . . . ?
C45 C52 C57 C56 177.42(16) . . . . ?
C52 C53 C54 C55 -0.2(3) . . . . ?
C52 C57 C56 C55 0.3(3) . . . . ?
C60 C61 C62 C63 0.5(3) . . . . ?
C59 C39 C38 N2 0.9(2) . . . . ?
C59 C39 C38 C44 178.10(14) . . . . ?
C59 C39 C40 C42 179.48(15) . . . . ?
C59 C66 C71 C70 175.13(15) . . . . ?
C59 C66 C67 C68 -176.85(17) . . . . ?
C59 C60 C61 C62 -175.99(15) . . . . ?
C59 C60 C65 C64 175.47(15) . . . . ?
C71 C66 C59 C39 28.8(2) . . . . ?
C71 C66 C59 C60 -100.92(17) . . . . ?
C71 C66 C67 C68 0.1(3) . . . . ?
C71 C70 C69 C68 0.4(3) . . . . ?
C67 C66 C59 C39 -154.42(15) . . . . ?
C67 C66 C59 C60 75.87(18) . . . . ?
C67 C66 C71 C70 -1.6(2) . . . . ?
C18 C23 C22 C21 -0.8(3) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C61 C60 C59 C39 -112.62(17) . . . . ?
C61 C60 C59 C66 16.9(2) . . . . ?
C61 C60 C65 C64 -0.6(2) . . . . ?
C61 C62 C63 C64 -0.3(3) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C43 C44 C45 C46 -32.3(2) . . . . ?
C43 C44 C45 C52 95.64(18) . . . . ?
C75 C76 C77 S1 0.5(2) . . . . ?
C35 C34 C33 C32 1.0(3) . . . . ?
C58 C42 C43 C44 -178.71(16) . . . . ?
C53 C52 C57 C56 -0.8(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C30 C29 C28 C27 0.1(3) . . . . ?
C23 C18 C19 C20 1.7(3) . . . . ?
C23 C22 C21 C20 1.4(3) . . . . ?
C16 C15 C14 C13 -1.7(3) . . . . ?
C32 C31 C36 C35 1.4(2) . . . . ?
C17 C12 C13 C14 3.2(2) . . . . ?
C17 C12 C11 C10 123.36(15) . . . . ?
C17 C12 C11 C18 -109.51(17) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
C51 C46 C45 C44 102.53(17) . . . . ?
C51 C46 C45 C52 -26.0(2) . . . . ?
C51 C46 C47 C48 -1.3(3) . . . . ?
C70 C69 C68 C67 -1.9(3) . . . . ?
C57 C52 C53 C54 0.8(3) . . . . ?
C65 C60 C59 C39 71.51(18) . . . . ?
C65 C60 C59 C66 -159.00(14) . . . . ?
C65 C60 C61 C62 -0.1(2) . . . . ?
C65 C64 C63 C62 -0.3(3) . . . . ?
C63 C64 C65 C60 0.8(3) . . . . ?
C47 C46 C45 C44 -74.37(18) . . . . ?
C47 C46 C45 C52 157.11(15) . . . . ?
C47 C46 C51 C50 1.2(3) . . . . ?
C29 C28 C27 C26 -0.7(3) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
C54 C55 C56 C57 0.2(3) . . . . ?
C50 C49 C48 C47 0.1(3) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
C76 C75 C74 S1 1.7(2) . . . . ?
C76 C75 C74 C73 179.06(19) . . . . ?
C74 S1 C77 C76 0.39(17) . . . . ?
C74 C75 C76 C77 -1.4(3) . . . . ?
C77 S1 C74 C75 -1.14(15) . . . . ?
C77 S1 C74 C73 -178.79(16) . . . . ?


# start Validation Reply Form
_vrf_PLAT230_ba128_final_a       
;
PROBLEM: Hirshfeld Test Diff for
C74 --C75 . 12.7 s.u.
RESPONSE: Checked for various disorder,
none found. Atom identities confirmed
by other methods.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ba108a_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345819'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C88 H63 Cl2 Cu F2 N2 O, 0.209(C6 H6), 0.791(C5 H12)'
_chemical_formula_sum            'C93.21 H73.75 Cl2 Cu F2 N2 O'
_chemical_formula_weight         1410.24
_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'
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'

_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                   13.2620(8)
_cell_length_b                   13.3089(8)
_cell_length_c                   23.2168(14)
_cell_angle_alpha                86.485(2)
_cell_angle_beta                 83.009(2)
_cell_angle_gamma                63.633(2)
_cell_volume                     3644.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.9209.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.443
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            208704
_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         28.329
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17069
_reflns_number_total             18131
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         18131
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.047
_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)+(0.0411P)²+3.0596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C106-C107 = C106-C105
 1.38 with sigma of 0.02
 C107-C108 = C108-C103 = C103-C104 = C104-C105
 1.39 with sigma of 0.02
 C106-C108 = C106-C104
 2.37 with sigma of 0.04
 C107-C103 = C103-C105
 2.41 with sigma of 0.04
 C108-C104
 2.4 with sigma of 0.04
 C106-C107 \\sim C107-C108 \\sim C108-C103 \\sim C103-C104 \\sim C104-C105
\\sim C105-C106
 with sigma of 0.02
 C106-C108 \\sim C106-C104 \\sim C108-C104 \\sim C107-C105 \\sim C107-C103
\\sim C103-C105
 with sigma of 0.04
3. Restrained planarity
 C106, C107, C108, C103, C104, C105
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C106 \\sim C107 \\sim C108 \\sim C103 \\sim C104 \\sim C105: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C106, C107, C108, C103, C104, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C106)=Sof(H106)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=Sof(C103)=
 Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=Sof(H105)=1-FVAR(1)
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C102)=Sof(H10C)=Sof(H10D)=Sof(H10E)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C101)=Sof(H10F)=Sof(H10G)=Sof(C99)=
 Sof(H99A)=Sof(H99B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C46(H46), C73(H73), C60(H60), C27(H27)
7.b Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C101(H10F,H10G), C99(H99A,H99B)
7.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C42(H42), C52(H52), C20(H20), C24(H24), C54(H54), C62(H62), C9(H9),
 C48(H48), C58(H58), C66(H66), C11(H11), C70(H70), C72(H72), C4(H4), C33(H33),
 C57(H57), C68(H68), C21(H21), C5(H5), C39(H39), C29(H29), C19(H19), C77(H77),
 C56(H56), C50(H50), C71(H71), C65(H65), C49(H49), C55(H55), C35(H35), C51(H51),
  C22(H22), C15(H15), C93(H93), C78(H78), C87(H87), C69(H69), C81(H81),
 C23(H23), C88(H88), C63(H63), C30(H30), C36(H36), C95(H95), C84(H84), C94(H94),
  C80(H80), C85(H85), C31(H31), C64(H64), C32(H32), C38(H38), C37(H37),
 C97(H97), C96(H96), C18(H18), C16(H16), C17(H17), C106(H106), C107(H107),
 C108(H108), C103(H103), C104(H104), C105(H105)
7.d Idealised Me refined as rotating group:
 C102(H10C,H10D,H10E), C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.67815(2) 0.22145(2) 0.24294(2) 0.01694(5) Uani 1 1 d . . . . .
Cl59 Cl 0.70644(3) 0.43732(3) -0.04274(2) 0.02126(7) Uani 1 1 d . . . . .
Cl26 Cl 0.54419(4) 0.15450(3) 0.50988(2) 0.03458(10) Uani 1 1 d . . . . .
F89 F 1.11910(9) -0.40617(9) 0.21370(7) 0.0464(3) Uani 1 1 d . . . . .
O74 O 0.78958(9) 0.08881(9) 0.26386(5) 0.0272(2) Uani 1 1 d . . . . .
F82 F 1.01871(11) 0.10282(10) 0.48267(5) 0.0429(3) Uani 1 1 d . . . . .
N6 N 0.48647(9) 0.40975(9) 0.19107(5) 0.0135(2) Uani 1 1 d . . . . .
N3 N 0.45017(9) 0.36604(9) 0.27855(5) 0.0143(2) Uani 1 1 d . . . . .
C40 C 0.54245(11) 0.41502(11) 0.13475(5) 0.0139(2) Uani 1 1 d . . . . .
C41 C 0.56215(11) 0.33308(11) 0.09397(6) 0.0148(2) Uani 1 1 d . . . . .
C46 C 0.55241(11) 0.58977(11) 0.16834(6) 0.0153(2) Uani 1 1 d . . . . .
H46 H 0.518695 0.566683 0.204552 0.018 Uiso 1 1 calc R U . . .
C25 C 0.49612(12) 0.02552(11) 0.30710(6) 0.0174(3) Uani 1 1 d . . . . .
C45 C 0.57070(11) 0.50442(11) 0.12209(6) 0.0151(2) Uani 1 1 d . . . . .
C8 C 0.49299(12) 0.37185(11) 0.37712(6) 0.0178(3) Uani 1 1 d . . . . .
C73 C 0.44945(12) 0.15189(11) 0.29716(6) 0.0163(2) Uani 1 1 d . . . . .
H73 H 0.493985 0.162430 0.261341 0.020 Uiso 1 1 calc R U . . .
C61 C 0.45594(12) 0.22753(11) 0.06682(6) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.46877(11) 0.31622(11) 0.33545(6) 0.0157(2) Uani 1 1 d . . . . .
C43 C 0.64092(11) 0.42955(11) 0.02594(6) 0.0163(2) Uani 1 1 d . . . . .
C44 C 0.61997(12) 0.51131(11) 0.06620(6) 0.0170(2) Uani 1 1 d . . . . .
H44 H 0.638985 0.571429 0.055830 0.020 Uiso 1 1 calc R U . . .
C47 C 0.46832(12) 0.71041(11) 0.15531(6) 0.0169(2) Uani 1 1 d . . . . .
C42 C 0.61278(12) 0.34149(11) 0.03886(6) 0.0164(2) Uani 1 1 d . . . . .
H42 H 0.627959 0.287107 0.010251 0.020 Uiso 1 1 calc R U . . .
C2 C 0.53693(11) 0.34085(11) 0.23512(5) 0.0138(2) Uani 1 1 d . . . . .
C53 C 0.66574(12) 0.58122(11) 0.18223(6) 0.0169(2) Uani 1 1 d . . . . .
C60 C 0.53161(12) 0.23619(11) 0.10901(6) 0.0160(2) Uani 1 1 d . . . . .
H60 H 0.485412 0.254227 0.147655 0.019 Uiso 1 1 calc R U . . .
C27 C 0.50103(12) 0.48160(11) 0.36264(6) 0.0175(3) Uani 1 1 d . . . . .
H27 H 0.515266 0.483933 0.319396 0.021 Uiso 1 1 calc R U . . .
C14 C 0.32627(12) 0.20536(11) 0.28410(7) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.46955(12) 0.21092(11) 0.34569(6) 0.0168(2) Uani 1 1 d . . . . .
C67 C 0.63480(12) 0.12398(11) 0.11681(6) 0.0178(3) Uani 1 1 d . . . . .
C52 C 0.46024(14) 0.79706(13) 0.18970(7) 0.0257(3) Uani 1 1 d . . . . .
H52 H 0.509595 0.780610 0.219016 0.031 Uiso 1 1 calc R U . . .
C34 C 0.60494(13) 0.48033(12) 0.38582(6) 0.0201(3) Uani 1 1 d . . . . .
C20 C 0.42841(13) -0.02421(12) 0.33285(6) 0.0217(3) Uani 1 1 d . . . . .
H20 H 0.350587 0.021125 0.344639 0.026 Uiso 1 1 calc R U . . .
C24 C 0.61007(13) -0.04221(12) 0.28990(7) 0.0233(3) Uani 1 1 d . . . . .
H24 H 0.657120 -0.009224 0.272714 0.028 Uiso 1 1 calc R U . . .
C54 C 0.72423(13) 0.63131(12) 0.14691(7) 0.0210(3) Uani 1 1 d . . . . .
H54 H 0.692712 0.673159 0.113584 0.025 Uiso 1 1 calc R U . . .
C62 C 0.33864(13) 0.28694(13) 0.07826(7) 0.0238(3) Uani 1 1 d . . . . .
H62 H 0.307279 0.334140 0.111217 0.029 Uiso 1 1 calc R U . . .
C9 C 0.51545(13) 0.32071(12) 0.43148(6) 0.0218(3) Uani 1 1 d . . . . .
H9 H 0.531568 0.356325 0.460916 0.026 Uiso 1 1 calc R U . . .
C91 C 0.95476(13) 0.17084(13) 0.17105(7) 0.0237(3) Uani 1 1 d . . . . .
C48 C 0.39456(12) 0.73696(12) 0.11311(6) 0.0198(3) Uani 1 1 d . . . . .
H48 H 0.398126 0.679169 0.089680 0.024 Uiso 1 1 calc R U . . .
C58 C 0.71234(13) 0.52274(12) 0.23162(6) 0.0214(3) Uani 1 1 d . . . . .
H58 H 0.673383 0.488648 0.256170 0.026 Uiso 1 1 calc R U . . .
C66 C 0.50012(13) 0.15975(13) 0.01779(6) 0.0220(3) Uani 1 1 d . . . . .
H66 H 0.579769 0.118695 0.009416 0.026 Uiso 1 1 calc R U . . .
C11 C 0.49216(13) 0.16192(12) 0.40027(6) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.492615 0.090988 0.408766 0.025 Uiso 1 1 calc R U . . .
C70 C 0.81517(15) -0.08588(13) 0.13575(7) 0.0283(3) Uani 1 1 d . . . . .
H70 H 0.876237 -0.156667 0.142433 0.034 Uiso 1 1 calc R U . . .
C28 C 0.39021(13) 0.58467(12) 0.37892(6) 0.0195(3) Uani 1 1 d . . . . .
C72 C 0.61530(14) 0.03104(12) 0.13457(7) 0.0230(3) Uani 1 1 d . . . . .
H72 H 0.539926 0.039094 0.140085 0.028 Uiso 1 1 calc R U . . .
C90 C 0.93840(13) 0.12299(12) 0.21397(7) 0.0238(3) Uani 1 1 d . . . . .
C92 C 0.96955(13) 0.22090(13) 0.11624(7) 0.0228(3) Uani 1 1 d . . . . .
C4 C 0.34846(11) 0.44741(11) 0.26156(6) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.277117 0.477563 0.284323 0.021 Uiso 1 1 calc R U . . .
C33 C 0.34129(14) 0.66558(12) 0.33676(7) 0.0243(3) Uani 1 1 d . . . . .
H33 H 0.377205 0.655282 0.298142 0.029 Uiso 1 1 calc R U . . .
C57 C 0.81564(14) 0.51357(14) 0.24550(7) 0.0275(3) Uani 1 1 d . . . . .
H57 H 0.845713 0.474694 0.279746 0.033 Uiso 1 1 calc R U . . .
C68 C 0.74628(13) 0.10949(12) 0.10838(7) 0.0240(3) Uani 1 1 d . . . . .
H68 H 0.761498 0.171345 0.096315 0.029 Uiso 1 1 calc R U . . .
C21 C 0.47446(15) -0.14020(13) 0.34135(7) 0.0248(3) Uani 1 1 d . . . . .
H21 H 0.428154 -0.173407 0.359312 0.030 Uiso 1 1 calc R U . . .
C5 C 0.37116(11) 0.47514(11) 0.20627(6) 0.0173(2) Uani 1 1 d . . . . .
H5 H 0.318855 0.528685 0.182387 0.021 Uiso 1 1 calc R U . . .
C39 C 0.60001(14) 0.56946(13) 0.41644(6) 0.0242(3) Uani 1 1 d . . . . .
H39 H 0.529280 0.632239 0.425912 0.029 Uiso 1 1 calc R U . . .
C75 C 0.90478(12) 0.05939(12) 0.26129(7) 0.0227(3) Uani 1 1 d . . . . .
C29 C 0.33611(14) 0.60192(13) 0.43546(7) 0.0262(3) Uani 1 1 d . . . . .
H29 H 0.367520 0.547361 0.464741 0.031 Uiso 1 1 calc R U . . .
C19 C 0.30242(13) 0.19821(12) 0.22814(7) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.363028 0.163850 0.198633 0.029 Uiso 1 1 calc R U . . .
C77 C 1.03845(14) 0.07727(13) 0.32684(7) 0.0273(3) Uani 1 1 d . . . . .
H77 H 1.089748 0.071452 0.293429 0.033 Uiso 1 1 calc R U . . .
C10 C 0.51409(14) 0.21769(13) 0.44224(6) 0.0226(3) Uani 1 1 d . . . . .
C56 C 0.87439(14) 0.56099(14) 0.20948(8) 0.0287(3) Uani 1 1 d . . . . .
H56 H 0.945627 0.553087 0.218350 0.034 Uiso 1 1 calc R U . . .
C76 C 0.93585(13) 0.07706(12) 0.32061(7) 0.0243(3) Uani 1 1 d . . . . .
C50 C 0.30856(13) 0.93290(13) 0.13842(7) 0.0266(3) Uani 1 1 d . . . . .
H50 H 0.255341 1.008248 0.132268 0.032 Uiso 1 1 calc R U . . .
C71 C 0.70431(15) -0.07265(12) 0.14424(7) 0.0266(3) Uani 1 1 d . . . . .
H71 H 0.689492 -0.134602 0.156666 0.032 Uiso 1 1 calc R U . . .
C65 C 0.42849(15) 0.15168(14) -0.01905(7) 0.0269(3) Uani 1 1 d . . . . .
H65 H 0.459526 0.106271 -0.052673 0.032 Uiso 1 1 calc R U . . .
C49 C 0.31516(13) 0.84747(13) 0.10460(7) 0.0244(3) Uani 1 1 d . . . . .
H49 H 0.265391 0.864187 0.075465 0.029 Uiso 1 1 calc R U . . .
C55 C 0.82830(13) 0.62033(13) 0.16018(8) 0.0265(3) Uani 1 1 d . . . . .
H55 H 0.868009 0.653475 0.135476 0.032 Uiso 1 1 calc R U . . .
C35 C 0.71015(14) 0.38862(14) 0.37258(7) 0.0267(3) Uani 1 1 d . . . . .
H35 H 0.714627 0.327381 0.351641 0.032 Uiso 1 1 calc R U . . .
C51 C 0.38067(15) 0.90697(13) 0.18137(8) 0.0299(3) Uani 1 1 d . . . . .
H51 H 0.375658 0.964767 0.205289 0.036 Uiso 1 1 calc R U . . .
C22 C 0.58774(15) -0.20704(13) 0.32361(7) 0.0267(3) Uani 1 1 d . . . . .
H22 H 0.618973 -0.286021 0.329094 0.032 Uiso 1 1 calc R U . . .
C15 C 0.23646(14) 0.25816(14) 0.32653(8) 0.0284(3) Uani 1 1 d . . . . .
H15 H 0.250782 0.264999 0.364854 0.034 Uiso 1 1 calc R U . . .
C93 C 0.92077(14) 0.33721(14) 0.10807(7) 0.0275(3) Uani 1 1 d . . . . .
H93 H 0.880474 0.385140 0.140050 0.033 Uiso 1 1 calc R U . . .
C78 C 1.06732(15) 0.08592(14) 0.38145(8) 0.0306(3) Uani 1 1 d . . . . .
H78 H 1.137498 0.086321 0.385656 0.037 Uiso 1 1 calc R U . . .
C87 C 0.97889(14) -0.25232(14) 0.26675(9) 0.0325(4) Uani 1 1 d . . . . .
H87 H 0.950575 -0.300318 0.286952 0.039 Uiso 1 1 calc R U . . .
C69 C 0.83587(14) 0.00479(13) 0.11751(8) 0.0290(3) Uani 1 1 d . . . . .
H69 H 0.911530 -0.004188 0.111138 0.035 Uiso 1 1 calc R U . . .
C81 C 0.86130(14) 0.08536(14) 0.37004(8) 0.0291(3) Uani 1 1 d . . . . .
H81 H 0.790787 0.085416 0.366147 0.035 Uiso 1 1 calc R U . . .
C23 C 0.65526(15) -0.15796(13) 0.29779(8) 0.0293(3) Uani 1 1 d . . . . .
H23 H 0.732742 -0.203643 0.285437 0.035 Uiso 1 1 calc R U . . .
C88 C 0.92812(14) -0.13808(14) 0.27774(8) 0.0283(3) Uani 1 1 d . . . . .
H88 H 0.864069 -0.107398 0.305800 0.034 Uiso 1 1 calc R U . . .
C63 C 0.26695(14) 0.27775(15) 0.04181(8) 0.0298(3) Uani 1 1 d . . . . .
H63 H 0.187226 0.318015 0.050196 0.036 Uiso 1 1 calc R U . . .
C30 C 0.23650(16) 0.69846(15) 0.44921(8) 0.0332(4) Uani 1 1 d . . . . .
H30 H 0.201269 0.709986 0.487964 0.040 Uiso 1 1 calc R U . . .
C36 C 0.80788(15) 0.38607(16) 0.38963(8) 0.0333(4) Uani 1 1 d . . . . .
H36 H 0.878654 0.323036 0.380679 0.040 Uiso 1 1 calc R U . . .
C95 C 0.98889(16) 0.31472(19) 0.00676(8) 0.0376(4) Uani 1 1 d . . . . .
H95 H 0.994801 0.346617 -0.030493 0.045 Uiso 1 1 calc R U . . .
C86 C 1.07115(14) -0.29400(14) 0.22587(9) 0.0339(4) Uani 1 1 d . . . . .
C84 C 1.06493(14) -0.11368(14) 0.20853(8) 0.0311(4) Uani 1 1 d . . . . .
H84 H 1.095736 -0.066796 0.189368 0.037 Uiso 1 1 calc R U . . .
C94 C 0.93074(16) 0.38330(16) 0.05357(8) 0.0351(4) Uani 1 1 d . . . . .
H94 H 0.897323 0.462443 0.048535 0.042 Uiso 1 1 calc R U . . .
C79 C 0.99152(16) 0.09387(14) 0.42919(8) 0.0319(4) Uani 1 1 d . . . . .
C80 C 0.88889(16) 0.09354(15) 0.42485(8) 0.0325(4) Uani 1 1 d . . . . .
H80 H 0.838318 0.098766 0.458495 0.039 Uiso 1 1 calc R U . . .
C83 C 0.96990(12) -0.06771(12) 0.24813(7) 0.0235(3) Uani 1 1 d . . . . .
C85 C 1.11637(14) -0.22845(15) 0.19629(10) 0.0370(4) Uani 1 1 d . . . . .
H85 H 1.180575 -0.259975 0.168386 0.044 Uiso 1 1 calc R U . . .
C31 C 0.18831(16) 0.77793(14) 0.40679(9) 0.0347(4) Uani 1 1 d . . . . .
H31 H 0.119935 0.843329 0.416330 0.042 Uiso 1 1 calc R U . . .
C64 C 0.31222(15) 0.20971(15) -0.00674(7) 0.0296(3) Uani 1 1 d . . . . .
H64 H 0.263511 0.202974 -0.031455 0.036 Uiso 1 1 calc R U . . .
C32 C 0.24051(15) 0.76139(14) 0.35033(8) 0.0312(3) Uani 1 1 d . . . . .
H32 H 0.207665 0.815229 0.320988 0.037 Uiso 1 1 calc R U . . .
C38 C 0.69887(17) 0.56679(16) 0.43326(8) 0.0330(4) Uani 1 1 d . . . . .
H38 H 0.694933 0.627940 0.454054 0.040 Uiso 1 1 calc R U . . .
C37 C 0.80238(16) 0.47577(17) 0.41986(8) 0.0362(4) Uani 1 1 d . . . . .
H37 H 0.869356 0.474527 0.431235 0.043 Uiso 1 1 calc R U . . .
C97 C 1.02979(15) 0.15235(15) 0.06827(8) 0.0315(3) Uani 1 1 d . . . . .
H97 H 1.064730 0.073131 0.072997 0.038 Uiso 1 1 calc R U . . .
C96 C 1.03868(16) 0.19934(18) 0.01408(8) 0.0375(4) Uani 1 1 d . . . . .
H96 H 1.079084 0.152214 -0.018167 0.045 Uiso 1 1 calc R U . . .
C18 C 0.19136(15) 0.24050(14) 0.21464(9) 0.0324(4) Uani 1 1 d . . . . .
H18 H 0.176553 0.234319 0.176322 0.039 Uiso 1 1 calc R U . . .
C16 C 0.12475(15) 0.30125(15) 0.31254(10) 0.0371(4) Uani 1 1 d . . . . .
H16 H 0.063661 0.337537 0.341544 0.045 Uiso 1 1 calc R U . . .
C17 C 0.10272(15) 0.29152(15) 0.25724(10) 0.0372(4) Uani 1 1 d . . . . .
H17 H 0.026779 0.319809 0.248378 0.045 Uiso 1 1 calc R U . . .
C100 C 1.0753(4) 0.2994(5) 0.5676(2) 0.0532(13) Uani 0.791(4) 1 d . . P A 1
H10A H 1.053083 0.240634 0.583675 0.064 Uiso 0.791(4) 1 calc R U P A 1
H10B H 1.116817 0.313028 0.596503 0.064 Uiso 0.791(4) 1 calc R U P A 1
C102 C 1.2538(6) 0.1501(6) 0.5210(4) 0.111(3) Uani 0.791(4) 1 d . . P A 1
H10C H 1.297269 0.122292 0.483344 0.166 Uiso 0.791(4) 1 calc R U P A 1
H10D H 1.229409 0.094783 0.538923 0.166 Uiso 0.791(4) 1 calc R U P A 1
H10E H 1.301223 0.162256 0.546304 0.166 Uiso 0.791(4) 1 calc R U P A 1
C98 C 0.8959(4) 0.4480(3) 0.61336(16) 0.0649(10) Uani 0.791(4) 1 d . . P A 1
H98A H 0.827660 0.515382 0.605112 0.097 Uiso 0.791(4) 1 calc R U P A 1
H98B H 0.936240 0.466406 0.640477 0.097 Uiso 0.791(4) 1 calc R U P A 1
H98C H 0.874474 0.390255 0.630674 0.097 Uiso 0.791(4) 1 calc R U P A 1
C101 C 1.1547(4) 0.2556(4) 0.51259(19) 0.0736(12) Uani 0.791(4) 1 d . . P A 1
H10F H 1.112620 0.244822 0.482996 0.088 Uiso 0.791(4) 1 calc R U P A 1
H10G H 1.180159 0.312618 0.497427 0.088 Uiso 0.791(4) 1 calc R U P A 1
C99 C 0.9689(3) 0.4063(3) 0.55981(16) 0.0622(10) Uani 0.791(4) 1 d . . P A 1
H99A H 0.990653 0.464896 0.542899 0.075 Uiso 0.791(4) 1 calc R U P A 1
H99B H 0.925806 0.392428 0.531865 0.075 Uiso 0.791(4) 1 calc R U P A 1
C106 C 1.2383(11) 0.1714(16) 0.5074(5) 0.056(5) Uani 0.209(4) 1 d D U P A 2
H106 H 1.300973 0.115990 0.484975 0.067 Uiso 0.209(4) 1 calc R U P A 2
C107 C 1.2470(9) 0.1886(9) 0.5643(4) 0.049(3) Uani 0.209(4) 1 d D U P A 2
H107 H 1.315484 0.145897 0.581239 0.059 Uiso 0.209(4) 1 calc R U P A 2
C108 C 1.1543(7) 0.2691(8) 0.5963(4) 0.041(2) Uani 0.209(4) 1 d D U P A 2
H108 H 1.161051 0.281829 0.635159 0.050 Uiso 0.209(4) 1 calc R U P A 2
C103 C 1.0516(12) 0.3320(14) 0.5739(5) 0.041(3) Uani 0.209(4) 1 d D U P A 2
H103 H 0.987796 0.383556 0.597345 0.049 Uiso 0.209(4) 1 calc R U P A 2
C104 C 1.0457(8) 0.3167(10) 0.5160(4) 0.054(3) Uani 0.209(4) 1 d D U P A 2
H104 H 0.978235 0.362130 0.498844 0.065 Uiso 0.209(4) 1 calc R U P A 2
C105 C 1.1376(9) 0.2355(11) 0.4826(5) 0.063(3) Uani 0.209(4) 1 d D U P A 2
H105 H 1.131585 0.223958 0.443469 0.076 Uiso 0.209(4) 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
Cu1 O74 1.8134(11) . ?
Cu1 C2 1.8627(13) . ?
Cl59 C43 1.7409(14) . ?
Cl26 C10 1.7393(15) . ?
F89 C86 1.3704(19) . ?
O74 C75 1.3929(18) . ?
F82 C79 1.361(2) . ?
N6 C40 1.4369(16) . ?
N6 C2 1.3569(16) . ?
N6 C5 1.3945(17) . ?
N3 C7 1.4395(17) . ?
N3 C2 1.3673(17) . ?
N3 C4 1.3883(17) . ?
C40 C41 1.4025(18) . ?
C40 C45 1.4031(18) . ?
C41 C42 1.3933(18) . ?
C41 C60 1.5240(18) . ?
C46 H46 1.0000 . ?
C46 C45 1.5310(18) . ?
C46 C47 1.5314(18) . ?
C46 C53 1.5289(19) . ?
C25 C73 1.5256(18) . ?
C25 C20 1.3967(19) . ?
C25 C24 1.394(2) . ?
C45 C44 1.3968(19) . ?
C8 C7 1.4006(19) . ?
C8 C27 1.5256(18) . ?
C8 C9 1.3969(19) . ?
C73 H73 1.0000 . ?
C73 C14 1.5259(19) . ?
C73 C12 1.5249(18) . ?
C61 C60 1.5284(19) . ?
C61 C62 1.396(2) . ?
C61 C66 1.395(2) . ?
C7 C12 1.4027(18) . ?
C43 C44 1.3886(18) . ?
C43 C42 1.3859(18) . ?
C44 H44 0.9500 . ?
C47 C52 1.4005(19) . ?
C47 C48 1.3876(19) . ?
C42 H42 0.9500 . ?
C53 C54 1.399(2) . ?
C53 C58 1.3922(19) . ?
C60 H60 1.0000 . ?
C60 C67 1.5322(19) . ?
C27 H27 1.0000 . ?
C27 C34 1.532(2) . ?
C27 C28 1.524(2) . ?
C14 C19 1.392(2) . ?
C14 C15 1.392(2) . ?
C12 C11 1.3922(19) . ?
C67 C72 1.4009(19) . ?
C67 C68 1.394(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.391(2) . ?
C34 C39 1.393(2) . ?
C34 C35 1.400(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(2) . ?
C91 C90 1.199(2) . ?
C91 C92 1.433(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.396(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.395(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(2) . ?
C70 C69 1.384(2) . ?
C28 C33 1.394(2) . ?
C28 C29 1.397(2) . ?
C72 H72 0.9500 . ?
C72 C71 1.388(2) . ?
C90 C75 1.492(2) . ?
C92 C93 1.398(2) . ?
C92 C97 1.404(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.350(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.385(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.397(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C5 H5 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.398(2) . ?
C75 C76 1.544(2) . ?
C75 C83 1.550(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(2) . ?
C77 H77 0.9500 . ?
C77 C76 1.387(2) . ?
C77 C78 1.394(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.392(2) . ?
C76 C81 1.396(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.386(2) . ?
C50 C51 1.387(2) . ?
C71 H71 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.385(3) . ?
C49 H49 0.9500 . ?
C55 H55 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.386(2) . ?
C51 H51 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.389(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.388(2) . ?
C87 C86 1.373(3) . ?
C69 H69 0.9500 . ?
C81 H81 0.9500 . ?
C81 C80 1.390(3) . ?
C23 H23 0.9500 . ?
C88 H88 0.9500 . ?
C88 C83 1.395(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(3) . ?
C95 H95 0.9500 . ?
C95 C94 1.379(3) . ?
C95 C96 1.385(3) . ?
C86 C85 1.372(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.382(2) . ?
C84 C85 1.400(2) . ?
C94 H94 0.9500 . ?
C79 C80 1.379(3) . ?
C80 H80 0.9500 . ?
C85 H85 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C64 H64 0.9500 . ?
C32 H32 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.383(3) . ?
C37 H37 0.9500 . ?
C97 H97 0.9500 . ?
C97 C96 1.386(3) . ?
C96 H96 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.516(6) . ?
C100 C99 1.515(6) . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 C101 1.458(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C99 1.451(6) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C106 H106 0.9500 . ?
C106 C107 1.383(10) . ?
C106 C105 1.399(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.384(9) . ?
C108 H108 0.9500 . ?
C108 C103 1.390(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.387(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.399(10) . ?
C105 H105 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
O74 Cu1 C2 162.77(5) . . ?
C75 O74 Cu1 127.56(9) . . ?
C2 N6 C40 125.15(11) . . ?
C2 N6 C5 111.91(11) . . ?
C5 N6 C40 122.93(11) . . ?
C2 N3 C7 121.65(11) . . ?
C2 N3 C4 112.02(11) . . ?
C4 N3 C7 126.23(11) . . ?
C41 C40 N6 118.45(11) . . ?
C41 C40 C45 122.83(12) . . ?
C45 C40 N6 118.66(11) . . ?
C40 C41 C60 121.78(12) . . ?
C42 C41 C40 117.86(12) . . ?
C42 C41 C60 120.34(12) . . ?
C45 C46 H46 106.1 . . ?
C45 C46 C47 114.75(11) . . ?
C47 C46 H46 106.1 . . ?
C53 C46 H46 106.1 . . ?
C53 C46 C45 110.64(11) . . ?
C53 C46 C47 112.44(11) . . ?
C20 C25 C73 122.12(13) . . ?
C24 C25 C73 118.77(12) . . ?
C24 C25 C20 119.11(13) . . ?
C40 C45 C46 121.47(12) . . ?
C44 C45 C40 117.90(12) . . ?
C44 C45 C46 120.60(12) . . ?
C7 C8 C27 121.14(12) . . ?
C9 C8 C7 117.88(12) . . ?
C9 C8 C27 120.90(12) . . ?
C25 C73 H73 106.1 . . ?
C25 C73 C14 112.47(11) . . ?
C14 C73 H73 106.1 . . ?
C12 C73 C25 112.55(11) . . ?
C12 C73 H73 106.1 . . ?
C12 C73 C14 112.84(11) . . ?
C62 C61 C60 119.20(13) . . ?
C66 C61 C60 122.14(13) . . ?
C66 C61 C62 118.64(13) . . ?
C8 C7 N3 118.25(12) . . ?
C8 C7 C12 122.74(12) . . ?
C12 C7 N3 118.86(12) . . ?
C44 C43 Cl59 118.68(10) . . ?
C42 C43 Cl59 119.08(10) . . ?
C42 C43 C44 122.24(12) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.44(12) . . ?
C43 C44 H44 120.3 . . ?
C52 C47 C46 118.84(12) . . ?
C48 C47 C46 122.71(12) . . ?
C48 C47 C52 118.32(13) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.72(12) . . ?
C43 C42 H42 120.1 . . ?
N6 C2 Cu1 135.38(10) . . ?
N6 C2 N3 103.25(11) . . ?
N3 C2 Cu1 120.79(9) . . ?
C54 C53 C46 121.92(12) . . ?
C58 C53 C46 119.46(12) . . ?
C58 C53 C54 118.62(13) . . ?
C41 C60 C61 112.44(11) . . ?
C41 C60 H60 106.1 . . ?
C41 C60 C67 113.27(11) . . ?
C61 C60 H60 106.1 . . ?
C61 C60 C67 112.08(11) . . ?
C67 C60 H60 106.1 . . ?
C8 C27 H27 105.8 . . ?
C8 C27 C34 110.89(11) . . ?
C34 C27 H27 105.8 . . ?
C28 C27 C8 112.83(12) . . ?
C28 C27 H27 105.8 . . ?
C28 C27 C34 114.89(11) . . ?
C19 C14 C73 118.92(13) . . ?
C15 C14 C73 122.41(14) . . ?
C15 C14 C19 118.65(14) . . ?
C7 C12 C73 119.99(12) . . ?
C11 C12 C73 121.87(12) . . ?
C11 C12 C7 118.12(12) . . ?
C72 C67 C60 117.75(13) . . ?
C68 C67 C60 123.99(12) . . ?
C68 C67 C72 118.25(13) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.66(14) . . ?
C51 C52 H52 119.7 . . ?
C39 C34 C27 122.68(14) . . ?
C39 C34 C35 118.81(14) . . ?
C35 C34 C27 118.40(13) . . ?
C25 C20 H20 119.8 . . ?
C21 C20 C25 120.36(14) . . ?
C21 C20 H20 119.8 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.32(14) . . ?
C23 C24 H24 119.8 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.54(14) . . ?
C55 C54 H54 119.7 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.71(15) . . ?
C63 C62 H62 119.6 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.62(13) . . ?
C10 C9 H9 120.2 . . ?
C90 C91 C92 173.40(17) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.92(13) . . ?
C49 C48 H48 119.5 . . ?
C53 C58 H58 119.6 . . ?
C53 C58 C57 120.80(14) . . ?
C57 C58 H58 119.6 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.64(15) . . ?
C65 C66 H66 119.7 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.44(13) . . ?
C10 C11 H11 120.3 . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.53(15) . . ?
C33 C28 C27 119.64(13) . . ?
C33 C28 C29 118.42(14) . . ?
C29 C28 C27 121.94(13) . . ?
C67 C72 H72 119.5 . . ?
C71 C72 C67 121.10(15) . . ?
C71 C72 H72 119.5 . . ?
C91 C90 C75 169.88(16) . . ?
C93 C92 C91 121.82(14) . . ?
C93 C92 C97 118.36(15) . . ?
C97 C92 C91 119.75(15) . . ?
N3 C4 H4 126.9 . . ?
C5 C4 N3 106.30(12) . . ?
C5 C4 H4 126.9 . . ?
C28 C33 H33 119.5 . . ?
C28 C33 C32 121.08(15) . . ?
C32 C33 H33 119.5 . . ?
C58 C57 H57 119.9 . . ?
C56 C57 C58 120.19(15) . . ?
C56 C57 H57 119.9 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.60(14) . . ?
C69 C68 H68 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.11(14) . . ?
C22 C21 H21 119.9 . . ?
N6 C5 H5 126.7 . . ?
C4 C5 N6 106.52(12) . . ?
C4 C5 H5 126.7 . . ?
C34 C39 H39 119.9 . . ?
C34 C39 C38 120.17(16) . . ?
C38 C39 H39 119.9 . . ?
O74 C75 C90 110.51(12) . . ?
O74 C75 C76 110.76(13) . . ?
O74 C75 C83 107.60(12) . . ?
C90 C75 C76 111.75(13) . . ?
C90 C75 C83 109.07(13) . . ?
C76 C75 C83 107.00(12) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.47(15) . . ?
C30 C29 H29 119.8 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.22(16) . . ?
C18 C19 H19 119.4 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.89(16) . . ?
C78 C77 H77 119.6 . . ?
C9 C10 Cl26 118.91(11) . . ?
C9 C10 C11 122.17(13) . . ?
C11 C10 Cl26 118.91(11) . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.53(15) . . ?
C55 C56 H56 120.2 . . ?
C77 C76 C75 122.18(14) . . ?
C77 C76 C81 119.03(16) . . ?
C81 C76 C75 118.64(14) . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.16(14) . . ?
C51 C50 H50 120.4 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.03(14) . . ?
C72 C71 H71 120.0 . . ?
C66 C65 H65 119.9 . . ?
C64 C65 C66 120.15(15) . . ?
C64 C65 H65 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.37(14) . . ?
C50 C49 H49 119.8 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.28(15) . . ?
C56 C55 H55 119.9 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.81(16) . . ?
C36 C35 H35 119.6 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.55(14) . . ?
C50 C51 H51 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.71(14) . . ?
C23 C22 H22 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.84(17) . . ?
C16 C15 H15 120.1 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.56(16) . . ?
C94 C93 H93 119.7 . . ?
C77 C78 H78 120.8 . . ?
C79 C78 C77 118.35(16) . . ?
C79 C78 H78 120.8 . . ?
C88 C87 H87 120.9 . . ?
C86 C87 H87 120.9 . . ?
C86 C87 C88 118.14(16) . . ?
C70 C69 C68 120.47(16) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C76 C81 H81 119.6 . . ?
C80 C81 C76 120.86(16) . . ?
C80 C81 H81 119.6 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.39(15) . . ?
C22 C23 H23 119.8 . . ?
C87 C88 H88 119.6 . . ?
C87 C88 C83 120.88(16) . . ?
C83 C88 H88 119.6 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.96(16) . . ?
C64 C63 H63 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.54(16) . . ?
C31 C30 H30 119.7 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.05(17) . . ?
C37 C36 H36 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 119.97(17) . . ?
C96 C95 H95 120.0 . . ?
F89 C86 C87 118.15(16) . . ?
F89 C86 C85 118.74(17) . . ?
C85 C86 C87 123.11(16) . . ?
C83 C84 H84 119.6 . . ?
C83 C84 C85 120.85(16) . . ?
C85 C84 H84 119.6 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.33(18) . . ?
C95 C94 H94 119.8 . . ?
F82 C79 C78 118.79(17) . . ?
F82 C79 C80 118.67(16) . . ?
C78 C79 C80 122.54(17) . . ?
C81 C80 H80 120.8 . . ?
C79 C80 C81 118.33(16) . . ?
C79 C80 H80 120.8 . . ?
C88 C83 C75 117.30(14) . . ?
C84 C83 C75 123.63(14) . . ?
C84 C83 C88 119.06(15) . . ?
C86 C85 C84 117.91(17) . . ?
C86 C85 H85 121.0 . . ?
C84 C85 H85 121.0 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.61(16) . . ?
C32 C31 H31 120.2 . . ?
C65 C64 C63 119.88(15) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.86(16) . . ?
C31 C32 H32 120.1 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.51(16) . . ?
C37 C38 H38 119.7 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.65(16) . . ?
C38 C37 H37 120.2 . . ?
C92 C97 H97 119.7 . . ?
C96 C97 C92 120.51(17) . . ?
C96 C97 H97 119.7 . . ?
C95 C96 C97 120.26(17) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.71(17) . . ?
C17 C18 H18 120.1 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.72(17) . . ?
C17 C16 H16 119.6 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.85(16) . . ?
C16 C17 H17 120.1 . . ?
H10A C100 H10B 107.5 . . ?
C101 C100 H10A 108.6 . . ?
C101 C100 H10B 108.6 . . ?
C99 C100 H10A 108.6 . . ?
C99 C100 H10B 108.6 . . ?
C99 C100 C101 114.8(4) . . ?
H10C C102 H10D 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
C100 C101 H10F 108.9 . . ?
C100 C101 H10G 108.9 . . ?
C102 C101 C100 113.5(5) . . ?
C102 C101 H10F 108.9 . . ?
C102 C101 H10G 108.9 . . ?
H10F C101 H10G 107.7 . . ?
C100 C99 H99A 108.8 . . ?
C100 C99 H99B 108.8 . . ?
C98 C99 C100 113.6(3) . . ?
C98 C99 H99A 108.8 . . ?
C98 C99 H99B 108.8 . . ?
H99A C99 H99B 107.7 . . ?
C107 C106 H106 119.9 . . ?
C107 C106 C105 120.2(11) . . ?
C105 C106 H106 119.9 . . ?
C106 C107 H107 120.6 . . ?
C106 C107 C108 118.9(9) . . ?
C108 C107 H107 120.6 . . ?
C107 C108 H108 118.7 . . ?
C107 C108 C103 122.7(9) . . ?
C103 C108 H108 118.7 . . ?
C108 C103 H103 121.2 . . ?
C104 C103 C108 117.7(10) . . ?
C104 C103 H103 121.2 . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C105 121.0(9) . . ?
C105 C104 H104 119.5 . . ?
C106 C105 H105 120.3 . . ?
C104 C105 C106 119.5(9) . . ?
C104 C105 H105 120.3 . . ?

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 O74 C75 C90 -28.33(19) . . . . ?
Cu1 O74 C75 C76 96.06(14) . . . . ?
Cu1 O74 C75 C83 -147.32(11) . . . . ?
Cl59 C43 C44 C45 -178.00(10) . . . . ?
Cl59 C43 C42 C41 178.86(10) . . . . ?
F89 C86 C85 C84 178.81(17) . . . . ?
O74 Cu1 C2 N6 -139.71(18) . . . . ?
O74 Cu1 C2 N3 30.0(2) . . . . ?
O74 C75 C76 C77 -165.93(13) . . . . ?
O74 C75 C76 C81 18.55(19) . . . . ?
O74 C75 C83 C88 -42.65(19) . . . . ?
O74 C75 C83 C84 136.45(16) . . . . ?
F82 C79 C80 C81 179.44(15) . . . . ?
N6 C40 C41 C42 177.72(11) . . . . ?
N6 C40 C41 C60 -3.34(18) . . . . ?
N6 C40 C45 C46 5.28(18) . . . . ?
N6 C40 C45 C44 -176.88(12) . . . . ?
N3 C7 C12 C73 -0.75(19) . . . . ?
N3 C7 C12 C11 177.47(12) . . . . ?
N3 C4 C5 N6 -0.06(15) . . . . ?
C40 N6 C2 Cu1 -8.7(2) . . . . ?
C40 N6 C2 N3 -179.63(11) . . . . ?
C40 N6 C5 C4 179.44(12) . . . . ?
C40 C41 C42 C43 -0.52(19) . . . . ?
C40 C41 C60 C61 125.97(13) . . . . ?
C40 C41 C60 C67 -105.70(14) . . . . ?
C40 C45 C44 C43 -1.1(2) . . . . ?
C41 C40 C45 C46 -177.50(12) . . . . ?
C41 C40 C45 C44 0.3(2) . . . . ?
C41 C60 C67 C72 175.77(12) . . . . ?
C41 C60 C67 C68 -2.98(19) . . . . ?
C46 C45 C44 C43 176.72(12) . . . . ?
C46 C47 C52 C51 -176.47(15) . . . . ?
C46 C47 C48 C49 176.68(13) . . . . ?
C46 C53 C54 C55 -178.86(13) . . . . ?
C46 C53 C58 C57 -179.93(13) . . . . ?
C25 C73 C14 C19 -80.18(16) . . . . ?
C25 C73 C14 C15 97.80(16) . . . . ?
C25 C73 C12 C7 158.16(12) . . . . ?
C25 C73 C12 C11 -19.99(18) . . . . ?
C25 C20 C21 C22 -0.8(2) . . . . ?
C25 C24 C23 C22 -0.9(3) . . . . ?
C45 C40 C41 C42 0.5(2) . . . . ?
C45 C40 C41 C60 179.44(12) . . . . ?
C45 C46 C47 C52 -169.33(13) . . . . ?
C45 C46 C47 C48 14.79(19) . . . . ?
C45 C46 C53 C54 80.56(15) . . . . ?
C45 C46 C53 C58 -99.91(14) . . . . ?
C8 C7 C12 C73 -176.28(13) . . . . ?
C8 C7 C12 C11 1.9(2) . . . . ?
C8 C27 C34 C39 -133.15(14) . . . . ?
C8 C27 C34 C35 50.81(17) . . . . ?
C8 C27 C28 C33 -124.25(14) . . . . ?
C8 C27 C28 C29 56.70(18) . . . . ?
C8 C9 C10 Cl26 179.13(12) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C73 C25 C20 C21 -179.79(13) . . . . ?
C73 C25 C24 C23 -179.38(14) . . . . ?
C73 C14 C19 C18 176.67(13) . . . . ?
C73 C14 C15 C16 -177.04(14) . . . . ?
C73 C12 C11 C10 177.57(13) . . . . ?
C61 C60 C67 C72 -55.71(16) . . . . ?
C61 C60 C67 C68 125.54(15) . . . . ?
C61 C62 C63 C64 -0.6(2) . . . . ?
C61 C66 C65 C64 -1.1(2) . . . . ?
C7 N3 C2 Cu1 11.61(16) . . . . ?
C7 N3 C2 N6 -175.80(11) . . . . ?
C7 N3 C4 C5 175.88(12) . . . . ?
C7 C8 C27 C34 -134.95(14) . . . . ?
C7 C8 C27 C28 94.55(15) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C12 C11 C10 -0.6(2) . . . . ?
C44 C43 C42 C41 -0.3(2) . . . . ?
C47 C46 C45 C40 -117.35(14) . . . . ?
C47 C46 C45 C44 64.87(16) . . . . ?
C47 C46 C53 C54 -49.19(17) . . . . ?
C47 C46 C53 C58 130.34(13) . . . . ?
C47 C52 C51 C50 -0.6(3) . . . . ?
C47 C48 C49 C50 -0.1(2) . . . . ?
C42 C41 C60 C61 -55.11(17) . . . . ?
C42 C41 C60 C67 73.22(16) . . . . ?
C42 C43 C44 C45 1.1(2) . . . . ?
C2 Cu1 O74 C75 -162.10(16) . . . . ?
C2 N6 C40 C41 79.97(16) . . . . ?
C2 N6 C40 C45 -102.69(15) . . . . ?
C2 N6 C5 C4 0.51(15) . . . . ?
C2 N3 C7 C8 90.69(15) . . . . ?
C2 N3 C7 C12 -85.04(16) . . . . ?
C2 N3 C4 C5 -0.41(15) . . . . ?
C53 C46 C45 C40 114.14(14) . . . . ?
C53 C46 C45 C44 -63.65(16) . . . . ?
C53 C46 C47 C52 -41.73(17) . . . . ?
C53 C46 C47 C48 142.40(13) . . . . ?
C53 C54 C55 C56 -1.2(2) . . . . ?
C53 C58 C57 C56 -1.3(2) . . . . ?
C60 C41 C42 C43 -179.48(12) . . . . ?
C60 C61 C62 C63 -177.65(14) . . . . ?
C60 C61 C66 C65 178.42(13) . . . . ?
C60 C67 C72 C71 -178.07(13) . . . . ?
C60 C67 C68 C69 178.70(14) . . . . ?
C27 C8 C7 N3 -0.76(19) . . . . ?
C27 C8 C7 C12 174.79(13) . . . . ?
C27 C8 C9 C10 -176.16(14) . . . . ?
C27 C34 C39 C38 -175.80(14) . . . . ?
C27 C34 C35 C36 176.33(14) . . . . ?
C27 C28 C33 C32 -179.38(14) . . . . ?
C27 C28 C29 C30 178.28(15) . . . . ?
C14 C73 C12 C7 -73.24(16) . . . . ?
C14 C73 C12 C11 108.61(15) . . . . ?
C14 C19 C18 C17 0.6(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C12 C73 C14 C19 151.17(13) . . . . ?
C12 C73 C14 C15 -30.84(18) . . . . ?
C12 C11 C10 Cl26 -179.09(12) . . . . ?
C12 C11 C10 C9 -0.7(2) . . . . ?
C67 C72 C71 C70 -0.7(2) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C52 C47 C48 C49 0.8(2) . . . . ?
C34 C27 C28 C33 107.30(15) . . . . ?
C34 C27 C28 C29 -71.76(17) . . . . ?
C34 C39 C38 C37 -0.1(2) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C20 C25 C73 C14 -33.15(18) . . . . ?
C20 C25 C73 C12 95.65(16) . . . . ?
C20 C25 C24 C23 0.7(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C24 C25 C73 C14 146.89(13) . . . . ?
C24 C25 C73 C12 -84.31(16) . . . . ?
C24 C25 C20 C21 0.2(2) . . . . ?
C54 C53 C58 C57 -0.4(2) . . . . ?
C62 C61 C60 C41 -89.08(15) . . . . ?
C62 C61 C60 C67 141.96(13) . . . . ?
C62 C61 C66 C65 0.1(2) . . . . ?
C62 C63 C64 C65 -0.4(3) . . . . ?
C9 C8 C7 N3 -177.46(12) . . . . ?
C9 C8 C7 C12 -1.9(2) . . . . ?
C9 C8 C27 C34 41.65(18) . . . . ?
C9 C8 C27 C28 -88.85(16) . . . . ?
C91 C90 C75 O74 -41.6(10) . . . . ?
C91 C90 C75 C76 -165.4(9) . . . . ?
C91 C90 C75 C83 76.5(9) . . . . ?
C91 C92 C93 C94 -176.04(16) . . . . ?
C91 C92 C97 C96 175.81(16) . . . . ?
C48 C47 C52 C51 -0.4(2) . . . . ?
C58 C53 C54 C55 1.6(2) . . . . ?
C58 C57 C56 C55 1.7(2) . . . . ?
C66 C61 C60 C41 92.59(15) . . . . ?
C66 C61 C60 C67 -36.37(18) . . . . ?
C66 C61 C62 C63 0.7(2) . . . . ?
C66 C65 C64 C63 1.2(2) . . . . ?
C28 C27 C34 C39 -3.73(19) . . . . ?
C28 C27 C34 C35 -179.77(13) . . . . ?
C28 C33 C32 C31 0.9(3) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C72 C67 C68 C69 0.0(2) . . . . ?
C90 C75 C76 C77 -42.25(19) . . . . ?
C90 C75 C76 C81 142.23(14) . . . . ?
C90 C75 C83 C88 -162.55(14) . . . . ?
C90 C75 C83 C84 16.5(2) . . . . ?
C92 C93 C94 C95 0.1(3) . . . . ?
C92 C97 C96 C95 0.5(3) . . . . ?
C4 N3 C7 C8 -85.27(17) . . . . ?
C4 N3 C7 C12 99.00(16) . . . . ?
C4 N3 C2 Cu1 -171.90(9) . . . . ?
C4 N3 C2 N6 0.69(14) . . . . ?
C33 C28 C29 C30 -0.8(2) . . . . ?
C57 C56 C55 C54 -0.4(2) . . . . ?
C68 C67 C72 C71 0.8(2) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C5 N6 C40 C41 -98.81(15) . . . . ?
C5 N6 C40 C45 78.53(16) . . . . ?
C5 N6 C2 Cu1 170.21(11) . . . . ?
C5 N6 C2 N3 -0.72(14) . . . . ?
C39 C34 C35 C36 0.1(2) . . . . ?
C39 C38 C37 C36 -0.3(3) . . . . ?
C75 C76 C81 C80 175.54(15) . . . . ?
C29 C28 C33 C32 -0.3(2) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C19 C14 C15 C16 1.0(2) . . . . ?
C19 C18 C17 C16 0.7(3) . . . . ?
C77 C76 C81 C80 -0.1(2) . . . . ?
C77 C78 C79 F82 -179.72(15) . . . . ?
C77 C78 C79 C80 0.0(3) . . . . ?
C76 C75 C83 C88 76.41(17) . . . . ?
C76 C75 C83 C84 -104.49(18) . . . . ?
C76 C77 C78 C79 0.2(2) . . . . ?
C76 C81 C80 C79 0.3(3) . . . . ?
C71 C70 C69 C68 0.9(3) . . . . ?
C49 C50 C51 C52 1.3(3) . . . . ?
C35 C34 C39 C38 0.2(2) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C51 C50 C49 C48 -0.9(2) . . . . ?
C15 C14 C19 C18 -1.4(2) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C93 C92 C97 C96 -1.1(2) . . . . ?
C78 C77 C76 C75 -175.67(14) . . . . ?
C78 C77 C76 C81 -0.2(2) . . . . ?
C78 C79 C80 C81 -0.3(3) . . . . ?
C87 C88 C83 C75 177.43(15) . . . . ?
C87 C88 C83 C84 -1.7(3) . . . . ?
C87 C86 C85 C84 -0.3(3) . . . . ?
C69 C70 C71 C72 -0.2(2) . . . . ?
C88 C87 C86 F89 -177.98(16) . . . . ?
C88 C87 C86 C85 1.2(3) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C86 C87 C88 C83 -0.1(3) . . . . ?
C94 C95 C96 C97 0.4(3) . . . . ?
C83 C75 C76 C77 77.07(17) . . . . ?
C83 C75 C76 C81 -98.45(16) . . . . ?
C83 C84 C85 C86 -1.6(3) . . . . ?
C85 C84 C83 C75 -176.51(17) . . . . ?
C85 C84 C83 C88 2.6(3) . . . . ?
C97 C92 C93 C94 0.8(2) . . . . ?
C96 C95 C94 C93 -0.7(3) . . . . ?
C101 C100 C99 C98 -178.5(4) . . . . ?
C99 C100 C101 C102 -177.4(5) . . . . ?
C106 C107 C108 C103 1.4(14) . . . . ?
C107 C106 C105 C104 0(2) . . . . ?
C107 C108 C103 C104 -4(2) . . . . ?
C108 C103 C104 C105 4(2) . . . . ?
C103 C104 C105 C106 -2(2) . . . . ?
C105 C106 C107 C108 0.7(17) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_ba145b_final_a
_database_code_depnum_ccdc_archive 'CCDC 2345816'
loop_
_audit_author_name
_audit_author_address
'Ba Tran'
;Pacific Northwest National Lab
United States of America
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C104 H74 Cu2 P4), 4(C6 H6), 2[C6H12]'
_chemical_formula_sum            'C452 H344 Cu8 P16'
_chemical_formula_weight         6779.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      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                   13.6127(7)
_cell_length_b                   24.0012(10)
_cell_length_c                   26.5094(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.423(2)
_cell_angle_gamma                90
_cell_volume                     8660.9(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.724
_cell_measurement_theta_min      2.263
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1016 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.9475. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            222111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.742
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                31509
_reflns_number_total             33010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 14504 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0207(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2096
_refine_ls_number_reflns         33010
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+3.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P8-C187 \\sim P8-C1A
 with sigma of 0.02
 C187-C192 \\sim C1A-C1F
 with sigma of 0.02
 C187-C188 \\sim C1A-C1B
 with sigma of 0.02
 C192-C191 \\sim C1F-C1E
 with sigma of 0.02
 C191-C1D \\sim C1E-C190
 with sigma of 0.02
 C1D-C189 \\sim C190-C1C
 with sigma of 0.02
 C188-C189 \\sim C1B-C1C
 with sigma of 0.02
 P8-C192 \\sim P8-C1F
 with sigma of 0.04
 P8-C188 \\sim P8-C1B
 with sigma of 0.04
 C187-C191 \\sim C1A-C1E
 with sigma of 0.04
 C187-C189 \\sim C1A-C1C
 with sigma of 0.04
 C192-C1D \\sim C1F-C190
 with sigma of 0.04
 C192-C188 \\sim C1F-C1B
 with sigma of 0.04
 C191-C189 \\sim C1E-C1C
 with sigma of 0.04
 C1D-C188 \\sim C190-C1B
 with sigma of 0.04
 C194-C195 \\sim C194-C1G
 with sigma of 0.02
 C195-C200 \\sim C1G-C1H
 with sigma of 0.02
 C195-C196 \\sim C1G-C1L
 with sigma of 0.02
 C199-C200 \\sim C1I-C1H
 with sigma of 0.02
 C199-C198 \\sim C1I-C1J
 with sigma of 0.02
 C196-C197 \\sim C1L-C1K
 with sigma of 0.02
 C197-C198 \\sim C1K-C1J
 with sigma of 0.02
 C194-C200 \\sim C194-C1H
 with sigma of 0.04
 C194-C196 \\sim C194-C1L
 with sigma of 0.04
 C195-C199 \\sim C1G-C1I
 with sigma of 0.04
 C195-C197 \\sim C1G-C1K
 with sigma of 0.04
 C199-C197 \\sim C1I-C1K
 with sigma of 0.04
 C200-C196 \\sim C1H-C1L
 with sigma of 0.04
 C200-C198 \\sim C1H-C1J
 with sigma of 0.04
 C196-C198 \\sim C1L-C1J
 with sigma of 0.04
 C201-C04V \\sim C201-C202
 with sigma of 0.02
 C04V-C05V \\sim C202-C203
 with sigma of 0.02
 C05V-C2AA \\sim C203-C204
 with sigma of 0.02
 C05V-C236 \\sim C203-C208
 with sigma of 0.02
 C2AA-C1AA \\sim C204-C205
 with sigma of 0.02
 C1AA-C0AA \\sim C205-C206
 with sigma of 0.02
 C0AA-C237 \\sim C206-C207
 with sigma of 0.02
 C237-C236 \\sim C207-C208
 with sigma of 0.02
 C201-C05V \\sim C201-C203
 with sigma of 0.04
 C04V-C2AA \\sim C202-C204
 with sigma of 0.04
 C04V-C236 \\sim C202-C208
 with sigma of 0.04
 C05V-C1AA \\sim C203-C205
 with sigma of 0.04
 C05V-C237 \\sim C203-C207
 with sigma of 0.04
 C2AA-C0AA \\sim C204-C206
 with sigma of 0.04
 C2AA-C236 \\sim C204-C208
 with sigma of 0.04
 C1AA-C237 \\sim C205-C207
 with sigma of 0.04
 C0AA-C236 \\sim C206-C208
 with sigma of 0.04
3. Others
 Sof(C1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(H1F)=1-FVAR(1)
 Sof(C187)=Sof(C188)=Sof(H188)=Sof(C189)=Sof(H189)=Sof(C190)=Sof(H190)=
 Sof(C191)=Sof(H191)=Sof(C192)=Sof(H192)=FVAR(1)
 Sof(C1G)=Sof(C1L)=Sof(H1L)=Sof(C1K)=Sof(H1K)=Sof(C1J)=Sof(H1J)=Sof(C1I)=
 Sof(H1I)=Sof(C1H)=Sof(H1H)=1-FVAR(2)
 Sof(C195)=Sof(C196)=Sof(H196)=Sof(C197)=Sof(H197)=Sof(C198)=Sof(H198)=
 Sof(C199)=Sof(H199)=Sof(C200)=Sof(H200)=FVAR(2)
 Sof(C202)=Sof(C203)=Sof(C204)=Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=
 Sof(H206)=Sof(C207)=Sof(H207)=Sof(C208)=Sof(H208)=1-FVAR(3)
 Sof(C04V)=Sof(C05V)=Sof(C2AA)=Sof(H2AA)=Sof(C1AA)=Sof(H1AA)=Sof(C0AA)=
 Sof(H0AA)=Sof(C237)=Sof(H237)=Sof(C236)=Sof(H236)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C40(H40), C8(H8), C25(H25), C144(H144), C44(H44),
 C52(H52), C112(H112), C54(H54), C160(H160), C9(H9), C88(H88), C12(H12),
 C186(H186), C152(H152), C142(H142), C124(H124), C162(H162), C41(H41), C43(H43),
  C150(H150), C58(H58), C6(H6), C47(H47), C42(H42), C48(H48), C49(H49),
 C153(H153), C36(H36), C114(H114), C75(H75), C19(H19), C20(H20), C38(H38),
 C118(H118), C106(H106), C135(H135), C87(H87), C53(H53), C26(H26), C63(H63),
 C69(H69), C129(H129), C173(H173), C17(H17), C134(H134), C113(H113), C56(H56),
 C2(H2), C156(H156), C64(H64), C179(H179), C62(H62), C50(H50), C168(H168),
 C140(H140), C148(H148), C46(H46), C78(H78), C145(H145), C31(H31), C55(H55),
 C121(H121), C157(H157), C132(H132), C119(H119), C18(H18), C141(H141),
 C131(H131), C116(H116), C84(H84), C151(H151), C5(H5), C167(H167), C107(H107),
 C59(H59), C159(H159), C30(H30), C86(H86), C123(H123), C82(H82), C81(H81),
 C104(H104), C163(H163), C100(H100), C61(H61), C122(H122), C146(H146),
 C138(H138), C185(H185), C74(H74), C11(H11), C178(H178), C154(H154), C182(H182),
  C188(H188), C189(H189), C190(H190), C191(H191), C192(H192), C214(H214),
 C37(H37), C101(H101), C34(H34), C4(H4), C108(H108), C96(H96), C80(H80),
 C115(H115), C28(H28), C219(H219), C85(H85), C27(H27), C130(H130), C110(H110),
 C10(H10), C147(H147), C79(H79), C70(H70), C158(H158), C3(H3), C109(H109),
 C103(H103), C174(H174), C72(H72), C35(H35), C165(H165), C175(H175), C102(H102),
  C176(H176), C139(H139), C166(H166), C218(H218), C220(H220), C209(H209),
 C211(H211), C95(H95), C184(H184), C213(H213), C71(H71), C210(H210), C212(H212),
  C2AA(H2AA), C1AA(H1AA), C0AA(H0AA), C237(H237), C236(H236), C183(H183),
 C92(H92), C217(H217), C94(H94), C216(H216), C215(H215), C93(H93), C1B(H1B),
 C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C196(H196), C197(H197), C198(H198),
 C199(H199), C200(H200), C1L(H1L), C1K(H1K), C1J(H1J), C1I(H1I), C1H(H1H),
 C204(H204), C205(H205), C206(H206), C207(H207), C208(H208)
4.b Fitted hexagon refined as free rotating group:
 C187(C188,C189,C190,C191,C192), C05V(C2AA,C1AA,C0AA,C237,C236), C1A(C1B,C1C,
 C1D,C1E,C1F), C195(C196,C197,C198,C199,C200), C1G(C1L,C1K,C1J,C1I,C1H),
 C203(C204,C205,C206,C207,C208)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.34414(3) 0.44760(2) 0.57198(2) 0.01786(8) Uani 1 1 d . . . . .
Cu1 Cu 0.43146(3) 0.04546(2) 0.91854(2) 0.01777(8) Uani 1 1 d . . . . .
Cu2 Cu 0.31307(3) 0.05939(2) 0.98612(2) 0.01875(8) Uani 1 1 d . . . . .
Cu4 Cu 0.22382(3) 0.43136(2) 0.50512(2) 0.01937(8) Uani 1 1 d . . . . .
P2 P 0.59871(6) 0.05297(3) 0.92012(3) 0.01722(15) Uani 1 1 d . . . . .
P1 P 0.41521(6) 0.02083(3) 0.83546(3) 0.01758(16) Uani 1 1 d . . . . .
P3 P 0.33494(6) 0.07457(3) 1.07056(3) 0.01850(16) Uani 1 1 d . . . . .
P6 P 0.31536(6) 0.46886(3) 0.65476(3) 0.01960(16) Uani 1 1 d . . . . .
P5 P 0.50982(6) 0.43886(3) 0.57819(3) 0.01732(15) Uani 1 1 d . . . . .
P7 P 0.22275(6) 0.40888(3) 0.42124(3) 0.01910(16) Uani 1 1 d . . . . .
P8 P 0.05796(6) 0.43626(4) 0.51648(3) 0.02304(17) Uani 1 1 d D . . . .
P4 P 0.14643(6) 0.06420(4) 0.98262(3) 0.02310(17) Uani 1 1 d . . . . .
C97 C 0.3664(2) 0.11963(14) 0.93473(12) 0.0226(7) Uani 1 1 d . . . . .
C90 C 0.3759(2) -0.06326(15) 0.97975(12) 0.0273(7) Uani 1 1 d . . . . .
C7 C 0.4058(2) 0.07582(13) 0.78790(12) 0.0214(6) Uani 1 1 d . . . . .
C137 C 0.5721(2) 0.40018(13) 0.52805(12) 0.0201(6) Uani 1 1 d . . . . .
C14 C 0.5104(3) -0.07973(13) 0.81349(12) 0.0227(7) Uani 1 1 d . . . . .
H14 H 0.447232 -0.095408 0.818818 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6517(2) 0.09455(13) 0.97189(12) 0.0196(6) Uani 1 1 d . . . . .
C15 C 0.5877(3) -0.11395(14) 0.80362(12) 0.0246(7) Uani 1 1 d . . . . .
H15 H 0.577767 -0.153124 0.803046 0.030 Uiso 1 1 calc R U . . .
C201 C 0.2904(3) 0.36987(14) 0.54823(13) 0.0276(7) Uani 1 1 d D . . . .
C111 C 0.3008(2) 0.41130(14) 0.69952(12) 0.0226(7) Uani 1 1 d . . . . .
C40 C 0.6308(3) -0.05744(14) 0.94342(12) 0.0266(7) Uani 1 1 d . . . . .
H40 H 0.564422 -0.056247 0.954123 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6741(2) -0.01010(13) 0.92307(11) 0.0201(6) Uani 1 1 d . . . . .
C23 C 0.6363(2) 0.06330(13) 0.81515(11) 0.0190(6) Uani 1 1 d . . . . .
C181 C -0.0078(3) 0.50023(15) 0.50061(13) 0.0274(7) Uani 1 1 d . . . . .
C89 C 0.3795(2) -0.01622(14) 0.96494(12) 0.0229(7) Uani 1 1 d . . . . .
C32 C 0.6370(2) 0.08886(13) 0.86218(12) 0.0194(6) Uani 1 1 d . . . . .
C21 C 0.6966(2) -0.03387(13) 0.79714(11) 0.0214(7) Uani 1 1 d . . . . .
C193 C 0.2957(2) 0.50720(15) 0.52053(12) 0.0245(7) Uani 1 1 d . . . . .
C8 C 0.4352(3) 0.06935(16) 0.73818(13) 0.0292(7) Uani 1 1 d . . . . .
H8 H 0.462473 0.034849 0.727679 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6820(3) -0.09242(14) 0.79424(11) 0.0231(7) Uani 1 1 d . . . . .
C25 C 0.6610(3) 0.07163(15) 0.72188(12) 0.0288(8) Uani 1 1 d . . . . .
H25 H 0.648686 0.032938 0.717644 0.035 Uiso 1 1 calc R U . . .
C144 C 0.6811(3) 0.50257(15) 0.60186(12) 0.0266(7) Uani 1 1 d . . . . .
H144 H 0.709867 0.469319 0.614574 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7716(2) -0.01288(14) 0.90760(12) 0.0246(7) Uani 1 1 d . . . . .
H44 H 0.802338 0.019264 0.894029 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3102(2) -0.02443(13) 0.81948(12) 0.0221(7) Uani 1 1 d . . . . .
C83 C 0.0742(2) 0.00317(15) 1.00147(12) 0.0258(7) Uani 1 1 d . . . . .
C155 C 0.1965(3) 0.33715(14) 0.40109(13) 0.0239(7) Uani 1 1 d . . . . .
C22 C 0.6152(2) 0.00186(13) 0.80940(11) 0.0194(6) Uani 1 1 d . . . . .
C52 C 0.3553(3) 0.18760(14) 1.05801(13) 0.0293(8) Uani 1 1 d . . . . .
H52 H 0.367960 0.177568 1.024013 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3352(2) 0.14658(13) 1.09325(12) 0.0206(6) Uani 1 1 d . . . . .
C45 C 0.4456(2) 0.04524(14) 1.10047(12) 0.0217(6) Uani 1 1 d . . . . .
C112 C 0.3102(3) 0.41913(14) 0.75144(12) 0.0272(7) Uani 1 1 d . . . . .
H112 H 0.326521 0.454907 0.764333 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5226(2) -0.02069(13) 0.81596(11) 0.0193(6) Uani 1 1 d . . . . .
C98 C 0.3469(3) 0.16772(15) 0.92775(13) 0.0277(7) Uani 1 1 d . . . . .
C54 C 0.3373(3) 0.25849(15) 1.12143(14) 0.0337(8) Uani 1 1 d . . . . .
H54 H 0.337550 0.296648 1.130947 0.040 Uiso 1 1 calc R U . . .
C160 C 0.2003(3) 0.29482(14) 0.43727(13) 0.0270(7) Uani 1 1 d . . . . .
H160 H 0.218015 0.303255 0.471145 0.032 Uiso 1 1 calc R U . . .
C161 C 0.1256(2) 0.44962(14) 0.38932(11) 0.0221(6) Uani 1 1 d . . . . .
C9 C 0.4254(3) 0.11232(17) 0.70364(14) 0.0342(8) Uani 1 1 d . . . . .
H9 H 0.446745 0.107215 0.669915 0.041 Uiso 1 1 calc R U . . .
C88 C -0.0262(3) 0.00509(17) 1.01204(13) 0.0310(8) Uani 1 1 d . . . . .
H88 H -0.060315 0.039585 1.010432 0.037 Uiso 1 1 calc R U . . .
C149 C 0.3356(2) 0.42646(14) 0.38709(12) 0.0257(7) Uani 1 1 d . . . . .
C127 C 0.5271(2) 0.42177(13) 0.68436(12) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.3653(3) 0.12619(16) 0.80233(14) 0.0358(9) Uani 1 1 d . . . . .
H12 H 0.344488 0.131403 0.836127 0.043 Uiso 1 1 calc R U . . .
C125 C 0.5915(3) 0.51718(14) 0.70866(12) 0.0252(7) Uani 1 1 d . . . . .
C105 C 0.2101(3) 0.51491(14) 0.66814(13) 0.0264(7) Uani 1 1 d . . . . .
C186 C -0.1090(3) 0.50293(18) 0.49438(13) 0.0344(9) Uani 1 1 d . . . . .
H186 H -0.147006 0.469795 0.495866 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6590(2) 0.09536(14) 0.77116(12) 0.0226(7) Uani 1 1 d . . . . .
C152 C 0.5159(3) 0.45211(18) 0.34354(16) 0.0431(10) Uani 1 1 d . . . . .
H152 H 0.578375 0.460265 0.329649 0.052 Uiso 1 1 calc R U . . .
C66 C 0.1379(2) 0.05993(15) 1.10212(12) 0.0261(7) Uani 1 1 d . . . . .
C120 C 0.5798(3) 0.57598(15) 0.71100(12) 0.0276(7) Uani 1 1 d . . . . .
C142 C 0.6729(3) 0.39231(18) 0.52659(18) 0.0434(10) Uani 1 1 d . . . . .
H142 H 0.712593 0.403402 0.554455 0.052 Uiso 1 1 calc R U . . .
C124 C 0.6840(3) 0.49439(17) 0.72205(13) 0.0310(8) Uani 1 1 d . . . . .
H124 H 0.693104 0.455154 0.721449 0.037 Uiso 1 1 calc R U . . .
C162 C 0.1545(3) 0.49678(15) 0.36076(13) 0.0297(8) Uani 1 1 d . . . . .
H162 H 0.222378 0.504044 0.356028 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6843(3) -0.10640(15) 0.94814(14) 0.0345(8) Uani 1 1 d . . . . .
H41 H 0.654408 -0.138490 0.962351 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8240(3) -0.06223(16) 0.91185(12) 0.0302(8) Uani 1 1 d . . . . .
H43 H 0.890045 -0.063886 0.900616 0.036 Uiso 1 1 calc R U . . .
C143 C 0.5851(2) 0.50180(13) 0.58246(11) 0.0208(6) Uani 1 1 d . . . . .
C169 C -0.0457(3) 0.47535(14) 0.37499(12) 0.0272(7) Uani 1 1 d . . . . .
C150 C 0.3908(3) 0.47014(18) 0.40467(18) 0.0457(11) Uani 1 1 d . . . . .
H150 H 0.367943 0.491695 0.432253 0.055 Uiso 1 1 calc R U . . .
C58 C 0.2530(3) -0.01265(15) 1.12627(13) 0.0294(8) Uani 1 1 d . . . . .
H58 H 0.318543 -0.026178 1.127249 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2629(3) -0.05202(17) 0.85784(14) 0.0348(8) Uani 1 1 d . . . . .
H6 H 0.286346 -0.048104 0.891490 0.042 Uiso 1 1 calc R U . . .
C67 C 0.1121(2) 0.11418(16) 1.07805(13) 0.0285(8) Uani 1 1 d . . . . .
C194 C 0.3014(3) 0.55398(15) 0.50917(12) 0.0284(7) Uani 1 1 d D . . . .
C47 C 0.5947(3) -0.00836(18) 1.08986(14) 0.0356(9) Uani 1 1 d . . . . .
H47 H 0.636952 -0.029720 1.069073 0.043 Uiso 1 1 calc R U . . .
C126 C 0.5103(2) 0.48346(13) 0.69166(11) 0.0214(7) Uani 1 1 d . . . . .
C42 C 0.7807(3) -0.10879(15) 0.93228(14) 0.0350(9) Uani 1 1 d . . . . .
H42 H 0.817001 -0.142439 0.935482 0.042 Uiso 1 1 calc R U . . .
C117 C 0.4202(3) 0.50806(13) 0.68065(11) 0.0217(7) Uani 1 1 d . . . . .
C48 C 0.6190(3) 0.00106(16) 1.13954(14) 0.0318(8) Uani 1 1 d . . . . .
H48 H 0.678345 -0.013833 1.152949 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5582(3) 0.03186(15) 1.17008(13) 0.0306(8) Uani 1 1 d . . . . .
H49 H 0.575902 0.038136 1.204346 0.037 Uiso 1 1 calc R U . . .
C91 C 0.3681(3) -0.12068(16) 0.99466(15) 0.0378(9) Uani 1 1 d . . . . .
C153 C 0.4612(3) 0.4094(2) 0.32491(15) 0.0440(10) Uani 1 1 d . . . . .
H153 H 0.484791 0.388292 0.297203 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7232(3) 0.14902(15) 1.05782(13) 0.0317(8) Uani 1 1 d . . . . .
H36 H 0.747308 0.167552 1.087057 0.038 Uiso 1 1 calc R U . . .
C114 C 0.2726(3) 0.32287(17) 0.76595(16) 0.0407(10) Uani 1 1 d . . . . .
H114 H 0.258993 0.293231 0.788595 0.049 Uiso 1 1 calc R U . . .
C76 C 0.1106(2) 0.12068(15) 1.02585(14) 0.0277(7) Uani 1 1 d . . . . .
C75 C 0.0957(3) 0.17459(17) 1.00510(16) 0.0355(9) Uani 1 1 d . . . . .
H75 H 0.097684 0.179288 0.969539 0.043 Uiso 1 1 calc R U . . .
C136 C 0.5325(2) 0.39867(13) 0.63615(12) 0.0192(6) Uani 1 1 d . . . . .
C19 C 0.8687(3) -0.04786(16) 0.77654(13) 0.0298(7) Uani 1 1 d . . . . .
H19 H 0.932191 -0.033028 0.770467 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7930(3) -0.01309(14) 0.78811(12) 0.0255(7) Uani 1 1 d . . . . .
H20 H 0.804685 0.025860 0.790212 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5885(3) 0.11613(17) 1.00689(15) 0.0362(9) Uani 1 1 d . . . . .
H38 H 0.519554 0.113291 1.001619 0.043 Uiso 1 1 calc R U . . .
C118 C 0.4115(3) 0.56719(14) 0.68475(12) 0.0256(7) Uani 1 1 d . . . . .
H118 H 0.349940 0.584198 0.677538 0.031 Uiso 1 1 calc R U . . .
C128 C 0.5346(2) 0.38605(14) 0.72773(12) 0.0235(7) Uani 1 1 d . . . . .
C106 C 0.1693(3) 0.54382(19) 0.62806(15) 0.0435(10) Uani 1 1 d . . . . .
H106 H 0.195494 0.538935 0.595228 0.052 Uiso 1 1 calc R U . . .
C170 C 0.0264(2) 0.43882(13) 0.39669(11) 0.0224(6) Uani 1 1 d . . . . .
C135 C 0.5379(3) 0.33969(14) 0.63080(13) 0.0252(7) Uani 1 1 d . . . . .
H135 H 0.541193 0.323894 0.597997 0.030 Uiso 1 1 calc R U . . .
C87 C -0.0759(3) -0.04274(19) 1.02476(14) 0.0373(9) Uani 1 1 d . . . . .
H87 H -0.144104 -0.041064 1.031926 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3570(4) 0.24340(16) 1.07219(15) 0.0408(10) Uani 1 1 d . . . . .
H53 H 0.371705 0.271259 1.047938 0.049 Uiso 1 1 calc R U . . .
C57 C 0.2337(2) 0.03985(14) 1.10410(12) 0.0231(7) Uani 1 1 d . . . . .
C26 C 0.6803(3) 0.10396(17) 0.68058(14) 0.0391(9) Uani 1 1 d . . . . .
H26 H 0.680137 0.087511 0.647978 0.047 Uiso 1 1 calc R U . . .
C63 C -0.1115(3) 0.0171(2) 1.14641(17) 0.0549(13) Uani 1 1 d . . . . .
H63 H -0.176798 0.031124 1.146890 0.066 Uiso 1 1 calc R U . . .
C69 C 0.0851(3) 0.1562(2) 1.16320(15) 0.0421(10) Uani 1 1 d . . . . .
H69 H 0.096500 0.121014 1.178572 0.051 Uiso 1 1 calc R U . . .
C172 C -0.0467(3) 0.34196(15) 0.39542(15) 0.0295(8) Uani 1 1 d . . . . .
C68 C 0.0897(3) 0.16142(17) 1.10974(15) 0.0353(9) Uani 1 1 d . . . . .
C129 C 0.5371(3) 0.40762(16) 0.77814(13) 0.0289(7) Uani 1 1 d . . . . .
H129 H 0.537492 0.446779 0.783337 0.035 Uiso 1 1 calc R U . . .
C99 C 0.3229(3) 0.22614(15) 0.92170(13) 0.0337(9) Uani 1 1 d . . . . .
C180 C 0.0028(2) 0.38215(14) 0.47661(13) 0.0246(7) Uani 1 1 d . . . . .
C173 C -0.0633(3) 0.34538(16) 0.34295(16) 0.0351(9) Uani 1 1 d . . . . .
H173 H -0.048050 0.378917 0.325660 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7627(3) -0.12752(15) 0.78251(12) 0.0288(8) Uani 1 1 d . . . . .
H17 H 0.753501 -0.166714 0.780896 0.035 Uiso 1 1 calc R U . . .
C134 C 0.5385(3) 0.30539(14) 0.67197(14) 0.0307(8) Uani 1 1 d . . . . .
H134 H 0.539619 0.266151 0.667328 0.037 Uiso 1 1 calc R U . . .
C113 C 0.2960(3) 0.37518(16) 0.78431(13) 0.0323(8) Uani 1 1 d . . . . .
H113 H 0.302193 0.380947 0.819637 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3160(2) 0.16214(15) 1.14291(13) 0.0257(7) Uani 1 1 d . . . . .
H56 H 0.301989 0.134410 1.167402 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2748(3) -0.03012(18) 0.77028(15) 0.0394(9) Uani 1 1 d . . . . .
H2 H 0.306262 -0.011210 0.743389 0.047 Uiso 1 1 calc R U . . .
C156 C 0.1699(3) 0.32393(15) 0.35163(13) 0.0270(7) Uani 1 1 d . . . . .
H156 H 0.165345 0.352571 0.326996 0.032 Uiso 1 1 calc R U . . .
C64 C -0.0376(3) 0.0481(2) 1.12607(14) 0.0425(10) Uani 1 1 d . . . . .
H64 H -0.052135 0.083778 1.112434 0.051 Uiso 1 1 calc R U . . .
C179 C -0.0182(3) 0.32993(16) 0.49994(15) 0.0319(8) Uani 1 1 d . . . . .
H179 H -0.008766 0.325867 0.535294 0.038 Uiso 1 1 calc R U . . .
C171 C -0.0069(2) 0.38757(14) 0.42470(13) 0.0235(7) Uani 1 1 d . . . . .
C62 C -0.0904(4) -0.0352(3) 1.16643(17) 0.0602(16) Uani 1 1 d . . . . .
H62 H -0.142283 -0.056768 1.180110 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4711(3) 0.05381(14) 1.15090(12) 0.0264(7) Uani 1 1 d . . . . .
H50 H 0.428971 0.074657 1.172177 0.032 Uiso 1 1 calc R U . . .
C168 C -0.1480(3) 0.46715(16) 0.38143(14) 0.0340(9) Uani 1 1 d . . . . .
H168 H -0.170475 0.436007 0.400226 0.041 Uiso 1 1 calc R U . . .
C140 C 0.6613(3) 0.35169(17) 0.44487(15) 0.0385(10) Uani 1 1 d . . . . .
H140 H 0.691539 0.334596 0.416631 0.046 Uiso 1 1 calc R U . . .
C148 C 0.5445(3) 0.55089(14) 0.56437(13) 0.0288(7) Uani 1 1 d . . . . .
H148 H 0.479305 0.550952 0.551354 0.035 Uiso 1 1 calc R U . . .
C133 C 0.5374(3) 0.32752(15) 0.72128(13) 0.0277(7) Uani 1 1 d . . . . .
C46 C 0.5079(3) 0.01350(16) 1.07015(13) 0.0299(8) Uani 1 1 d . . . . .
H46 H 0.490853 0.006827 1.035866 0.036 Uiso 1 1 calc R U . . .
C164 C -0.0142(3) 0.52251(15) 0.34663(13) 0.0326(8) Uani 1 1 d . . . . .
C78 C 0.1423(3) 0.07301(17) 0.87889(14) 0.0340(8) Uani 1 1 d . . . . .
H78 H 0.208778 0.061313 0.881655 0.041 Uiso 1 1 calc R U . . .
C145 C 0.7338(3) 0.55173(17) 0.60248(13) 0.0331(8) Uani 1 1 d . . . . .
H145 H 0.799091 0.552061 0.615341 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6560(2) 0.14734(14) 0.86588(13) 0.0246(7) Uani 1 1 d . . . . .
H31 H 0.653957 0.164990 0.897936 0.030 Uiso 1 1 calc R U . . .
C55 C 0.3172(3) 0.21775(16) 1.15671(13) 0.0295(8) Uani 1 1 d . . . . .
H55 H 0.304182 0.227970 1.190625 0.035 Uiso 1 1 calc R U . . .
C121 C 0.6619(3) 0.60993(17) 0.72481(13) 0.0352(9) Uani 1 1 d . . . . .
H121 H 0.655133 0.649313 0.725768 0.042 Uiso 1 1 calc R U . . .
C157 C 0.1500(3) 0.26926(16) 0.33819(14) 0.0333(8) Uani 1 1 d . . . . .
H157 H 0.134227 0.260379 0.304159 0.040 Uiso 1 1 calc R U . . .
C132 C 0.5366(3) 0.29189(16) 0.76478(14) 0.0350(8) Uani 1 1 d . . . . .
H132 H 0.535286 0.252589 0.760525 0.042 Uiso 1 1 calc R U . . .
C119 C 0.4883(3) 0.59965(14) 0.69860(13) 0.0294(8) Uani 1 1 d . . . . .
H119 H 0.480273 0.638941 0.699972 0.035 Uiso 1 1 calc R U . . .
C77 C 0.0887(3) 0.08267(15) 0.92216(13) 0.0284(7) Uani 1 1 d . . . . .
C18 C 0.8528(3) -0.10562(15) 0.77357(13) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.905783 -0.129602 0.765219 0.035 Uiso 1 1 calc R U . . .
C141 C 0.7164(3) 0.36814(18) 0.48437(18) 0.0447(11) Uani 1 1 d . . . . .
H141 H 0.785603 0.363294 0.483582 0.054 Uiso 1 1 calc R U . . .
C131 C 0.5376(3) 0.31419(17) 0.81247(14) 0.0383(9) Uani 1 1 d . . . . .
H131 H 0.537503 0.290366 0.841088 0.046 Uiso 1 1 calc R U . . .
C116 C 0.2825(3) 0.35808(16) 0.68105(14) 0.0364(9) Uani 1 1 d . . . . .
H116 H 0.278990 0.351785 0.645705 0.044 Uiso 1 1 calc R U . . .
C84 C 0.1229(3) -0.04781(17) 1.00388(15) 0.0361(8) Uani 1 1 d . . . . .
H84 H 0.191063 -0.049602 0.996606 0.043 Uiso 1 1 calc R U . . .
C151 C 0.4803(4) 0.4832(2) 0.3824(2) 0.0613(14) Uani 1 1 d . . . . .
H151 H 0.516965 0.514168 0.394389 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1814(3) -0.08554(19) 0.84825(17) 0.0450(10) Uani 1 1 d . . . . .
H5 H 0.150040 -0.104666 0.875072 0.054 Uiso 1 1 calc R U . . .
C167 C -0.2152(3) 0.50352(18) 0.36093(17) 0.0446(11) Uani 1 1 d . . . . .
H167 H -0.283393 0.497714 0.366307 0.053 Uiso 1 1 calc R U . . .
C107 C 0.0903(3) 0.5801(2) 0.63498(17) 0.0502(12) Uani 1 1 d . . . . .
H107 H 0.064614 0.600590 0.607196 0.060 Uiso 1 1 calc R U . . .
C59 C 0.1803(3) -0.04417(17) 1.14618(13) 0.0385(9) Uani 1 1 d . . . . .
H59 H 0.195311 -0.079570 1.160291 0.046 Uiso 1 1 calc R U . . .
C159 C 0.1780(3) 0.24014(15) 0.42346(15) 0.0359(9) Uani 1 1 d . . . . .
H159 H 0.179948 0.211474 0.448161 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6770(3) 0.17802(14) 0.82429(14) 0.0289(8) Uani 1 1 d . . . . .
H30 H 0.690079 0.216722 0.827721 0.035 Uiso 1 1 calc R U . . .
C86 C -0.0272(3) -0.0932(2) 1.02719(16) 0.0445(10) Uani 1 1 d . . . . .
H86 H -0.061911 -0.126153 1.035951 0.053 Uiso 1 1 calc R U . . .
C73 C 0.0733(3) 0.21424(18) 1.08824(17) 0.0414(10) Uani 1 1 d . . . . .
C123 C 0.7608(3) 0.52832(18) 0.73589(15) 0.0396(9) Uani 1 1 d . . . . .
H123 H 0.822060 0.512216 0.745099 0.048 Uiso 1 1 calc R U . . .
C65 C 0.0607(3) 0.02811(18) 1.12486(13) 0.0337(9) Uani 1 1 d . . . . .
C82 C -0.0079(3) 0.1022(2) 0.91710(15) 0.0414(10) Uani 1 1 d . . . . .
H82 H -0.045095 0.110457 0.946364 0.050 Uiso 1 1 calc R U . . .
C81 C -0.0496(3) 0.1096(2) 0.86973(17) 0.0474(11) Uani 1 1 d . . . . .
H81 H -0.115336 0.122565 0.866637 0.057 Uiso 1 1 calc R U . . .
C104 C 0.3907(4) 0.26759(17) 0.93597(15) 0.0456(11) Uani 1 1 d . . . . .
H104 H 0.454078 0.257356 0.948053 0.055 Uiso 1 1 calc R U . . .
C163 C 0.0869(3) 0.53170(16) 0.34008(14) 0.0359(9) Uani 1 1 d . . . . .
H163 H 0.108275 0.562803 0.320898 0.043 Uiso 1 1 calc R U . . .
C177 C -0.0685(3) 0.29105(16) 0.41989(16) 0.0363(9) Uani 1 1 d . . . . .
C100 C 0.2326(4) 0.24267(19) 0.90250(15) 0.0440(10) Uani 1 1 d . . . . .
H100 H 0.187478 0.215300 0.890787 0.053 Uiso 1 1 calc R U . . .
C61 C 0.0037(4) -0.0565(2) 1.16697(15) 0.0521(12) Uani 1 1 d . . . . .
H61 H 0.016280 -0.092101 1.181183 0.062 Uiso 1 1 calc R U . . .
C122 C 0.7501(3) 0.58582(19) 0.73665(15) 0.0414(10) Uani 1 1 d . . . . .
H122 H 0.804593 0.608646 0.745464 0.050 Uiso 1 1 calc R U . . .
C146 C 0.6922(3) 0.60043(17) 0.58452(15) 0.0396(10) Uani 1 1 d . . . . .
H146 H 0.728476 0.634221 0.585609 0.048 Uiso 1 1 calc R U . . .
C138 C 0.5171(3) 0.3834(2) 0.48743(15) 0.0428(10) Uani 1 1 d . . . . .
H138 H 0.447735 0.387926 0.487666 0.051 Uiso 1 1 calc R U . . .
C185 C -0.1550(3) 0.5538(2) 0.48597(14) 0.0457(11) Uani 1 1 d . . . . .
H185 H -0.224282 0.555231 0.481535 0.055 Uiso 1 1 calc R U . . .
C74 C 0.0783(3) 0.22050(19) 1.03543(19) 0.0447(10) Uani 1 1 d . . . . .
H74 H 0.069709 0.256233 1.020631 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3550(4) 0.16912(17) 0.76762(16) 0.0467(11) Uani 1 1 d . . . . .
H11 H 0.327100 0.203559 0.777847 0.056 Uiso 1 1 calc R U . . .
C178 C -0.0514(3) 0.28589(17) 0.47241(17) 0.0407(9) Uani 1 1 d . . . . .
H178 H -0.063245 0.251263 0.488615 0.049 Uiso 1 1 calc R U . . .
C154 C 0.3710(3) 0.3963(2) 0.34605(14) 0.0415(10) Uani 1 1 d . . . . .
H154 H 0.333117 0.366543 0.332459 0.050 Uiso 1 1 calc R U . . .
C60 C 0.0819(3) -0.02470(19) 1.14609(14) 0.0412(10) Uani 1 1 d . . . . .
C29 C 0.6796(3) 0.15322(14) 0.77595(14) 0.0276(7) Uani 1 1 d . . . . .
C182 C 0.0471(3) 0.54903(18) 0.49760(19) 0.0507(11) Uani 1 1 d . . . . .
H182 H 0.116520 0.547722 0.501190 0.061 Uiso 1 1 calc R U . . .
C187 C 0.0168(3) 0.4238(2) 0.58133(11) 0.0291(15) Uani 0.706(7) 1 d DG . P A 1
C188 C -0.0648(3) 0.4501(2) 0.60167(13) 0.058(2) Uani 0.706(7) 1 d DG . P A 1
H188 H -0.103923 0.474011 0.581237 0.070 Uiso 0.706(7) 1 calc R U P A 1
C189 C -0.0890(3) 0.4415(3) 0.65190(14) 0.087(4) Uani 0.706(7) 1 d DG . P A 1
H189 H -0.144791 0.459458 0.665803 0.105 Uiso 0.706(7) 1 calc R U P A 1
C190 C -0.0317(4) 0.4065(3) 0.68180(11) 0.077(3) Uani 0.706(7) 1 d G . P A 1
H190 H -0.048335 0.400573 0.716130 0.093 Uiso 0.706(7) 1 calc R U P A 1
C191 C 0.0498(3) 0.3801(2) 0.66146(14) 0.063(2) Uani 0.706(7) 1 d DG . P A 1
H191 H 0.088990 0.356241 0.681892 0.075 Uiso 0.706(7) 1 calc R U P A 1
C192 C 0.0741(3) 0.3888(2) 0.61123(14) 0.0428(16) Uani 0.706(7) 1 d DG . P A 1
H192 H 0.129860 0.370793 0.597325 0.051 Uiso 0.706(7) 1 calc R U P A 1
C214 C 0.3816(4) 0.6826(2) 0.81535(19) 0.0551(13) Uani 1 1 d . . . . .
H214 H 0.438687 0.659911 0.813924 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6250(3) 0.1424(2) 1.05035(16) 0.0468(11) Uani 1 1 d . . . . .
H37 H 0.580474 0.155677 1.074994 0.056 Uiso 1 1 calc R U . . .
C101 C 0.2067(4) 0.2991(2) 0.90006(18) 0.0565(13) Uani 1 1 d . . . . .
H101 H 0.143567 0.309947 0.888140 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7515(3) 0.1007(2) 0.98044(18) 0.0514(13) Uani 1 1 d . . . . .
H34 H 0.796689 0.085508 0.957006 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1460(3) -0.09080(17) 0.79889(16) 0.0401(9) Uani 1 1 d . . . . .
H4 H 0.089809 -0.113045 0.791936 0.048 Uiso 1 1 calc R U . . .
C108 C 0.0502(3) 0.5862(2) 0.68154(17) 0.0489(11) Uani 1 1 d . . . . .
H108 H -0.006902 0.608343 0.685892 0.059 Uiso 1 1 calc R U . . .
C96 C 0.3396(4) -0.13698(19) 1.04212(17) 0.0492(11) Uani 1 1 d . . . . .
H96 H 0.328030 -0.109233 1.066931 0.059 Uiso 1 1 calc R U . . .
C80 C 0.0043(3) 0.0983(2) 0.82700(16) 0.0448(10) Uani 1 1 d . . . . .
H80 H -0.024762 0.102970 0.794573 0.054 Uiso 1 1 calc R U . . .
C04V C 0.3136(7) 0.3209(3) 0.5515(3) 0.0191(17) Uani 0.547(8) 1 d D . P B 1
C115 C 0.2693(4) 0.31397(18) 0.71450(17) 0.0470(11) Uani 1 1 d . . . . .
H115 H 0.257933 0.277502 0.701818 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7003(3) 0.18526(16) 0.73204(15) 0.0374(9) Uani 1 1 d . . . . .
H28 H 0.714156 0.223902 0.735188 0.045 Uiso 1 1 calc R U . . .
C219 C 0.6017(4) 0.2390(2) 0.3530(2) 0.0617(14) Uani 1 1 d . . . . .
H219 H 0.663535 0.233463 0.369020 0.074 Uiso 1 1 calc R U . . .
C85 C 0.0729(3) -0.0958(2) 1.01676(18) 0.0467(10) Uani 1 1 d . . . . .
H85 H 0.106709 -0.130369 1.018507 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7004(4) 0.16103(18) 0.68569(16) 0.0454(11) Uani 1 1 d . . . . .
H27 H 0.714156 0.182807 0.656664 0.054 Uiso 1 1 calc R U . . .
C130 C 0.5389(3) 0.37257(17) 0.81895(13) 0.0358(9) Uani 1 1 d . . . . .
H130 H 0.541084 0.387760 0.852035 0.043 Uiso 1 1 calc R U . . .
C110 C 0.1711(4) 0.5243(2) 0.71520(18) 0.0631(16) Uani 1 1 d . . . . .
H110 H 0.198558 0.505905 0.743710 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3852(3) 0.16215(17) 0.71790(15) 0.0377(9) Uani 1 1 d . . . . .
H10 H 0.377971 0.191583 0.694199 0.045 Uiso 1 1 calc R U . . .
C147 C 0.5984(3) 0.59996(16) 0.56510(15) 0.0386(9) Uani 1 1 d . . . . .
H147 H 0.570318 0.633306 0.552150 0.046 Uiso 1 1 calc R U . . .
C79 C 0.1001(3) 0.0802(2) 0.83132(15) 0.0467(11) Uani 1 1 d . . . . .
H79 H 0.137207 0.072619 0.801910 0.056 Uiso 1 1 calc R U . . .
C70 C 0.0643(3) 0.2016(2) 1.1926(2) 0.0553(13) Uani 1 1 d . . . . .
H70 H 0.059596 0.197240 1.228128 0.066 Uiso 1 1 calc R U . . .
C158 C 0.1532(3) 0.22737(15) 0.37441(16) 0.0386(9) Uani 1 1 d . . . . .
H158 H 0.138223 0.190017 0.365307 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1931(3) -0.0636(2) 0.76055(16) 0.0500(11) Uani 1 1 d . . . . .
H3 H 0.169706 -0.067638 0.726892 0.060 Uiso 1 1 calc R U . . .
C109 C 0.0924(4) 0.5603(3) 0.72165(19) 0.0729(18) Uani 1 1 d . . . . .
H109 H 0.067850 0.566832 0.754560 0.087 Uiso 1 1 calc R U . . .
C103 C 0.3648(5) 0.32392(19) 0.93238(16) 0.0568(14) Uani 1 1 d . . . . .
H103 H 0.410769 0.351829 0.941976 0.068 Uiso 1 1 calc R U . . .
C174 C -0.1012(3) 0.30107(19) 0.31639(18) 0.0485(11) Uani 1 1 d . . . . .
H174 H -0.113237 0.304748 0.281204 0.058 Uiso 1 1 calc R U . . .
C72 C 0.0539(3) 0.2610(2) 1.1204(2) 0.0539(13) Uani 1 1 d . . . . .
H72 H 0.043803 0.296927 1.106215 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7867(3) 0.1286(2) 1.02264(18) 0.0480(12) Uani 1 1 d . . . . .
H35 H 0.855484 0.133672 1.027122 0.058 Uiso 1 1 calc R U . . .
C165 C -0.0865(3) 0.55849(18) 0.32496(15) 0.0434(10) Uani 1 1 d . . . . .
H165 H -0.066195 0.589416 0.305245 0.052 Uiso 1 1 calc R U . . .
C175 C -0.1222(4) 0.25078(19) 0.3403(2) 0.0555(13) Uani 1 1 d . . . . .
H175 H -0.147966 0.220312 0.321569 0.067 Uiso 1 1 calc R U . . .
C102 C 0.2741(5) 0.3389(2) 0.91518(17) 0.0614(15) Uani 1 1 d . . . . .
H102 H 0.256869 0.377201 0.913570 0.074 Uiso 1 1 calc R U . . .
C176 C -0.1054(3) 0.24572(18) 0.3910(2) 0.0509(12) Uani 1 1 d . . . . .
H176 H -0.118591 0.211240 0.407138 0.061 Uiso 1 1 calc R U . . .
C139 C 0.5631(4) 0.3594(2) 0.44520(16) 0.0526(12) Uani 1 1 d . . . . .
H139 H 0.524734 0.348573 0.416777 0.063 Uiso 1 1 calc R U . . .
C166 C -0.1841(4) 0.54922(19) 0.33208(17) 0.0507(12) Uani 1 1 d . . . . .
H166 H -0.231197 0.573719 0.317512 0.061 Uiso 1 1 calc R U . . .
C218 C 0.5144(5) 0.2325(3) 0.3798(2) 0.0722(17) Uani 1 1 d . . . . .
H218 H 0.517648 0.221610 0.414276 0.087 Uiso 1 1 calc R U . . .
C220 C 0.5961(5) 0.2536(2) 0.3031(2) 0.0623(14) Uani 1 1 d . . . . .
H220 H 0.654218 0.258166 0.283926 0.075 Uiso 1 1 calc R U . . .
C209 C 0.2957(5) 0.6627(3) 0.7968(2) 0.0650(14) Uani 1 1 d . . . . .
H209 H 0.293223 0.626525 0.782380 0.078 Uiso 1 1 calc R U . . .
C211 C 0.2182(4) 0.7470(2) 0.8190(2) 0.0611(14) Uani 1 1 d . . . . .
H211 H 0.160020 0.768826 0.820167 0.073 Uiso 1 1 calc R U . . .
C95 C 0.3273(4) -0.1924(2) 1.05492(19) 0.0577(13) Uani 1 1 d . . . . .
H95 H 0.305590 -0.202320 1.087697 0.069 Uiso 1 1 calc R U . . .
C184 C -0.1015(4) 0.6016(2) 0.48406(19) 0.0603(15) Uani 1 1 d . . . . .
H184 H -0.133380 0.636423 0.479124 0.072 Uiso 1 1 calc R U . . .
C213 C 0.3881(4) 0.7355(3) 0.83650(19) 0.0621(15) Uani 1 1 d . . . . .
H213 H 0.448529 0.748836 0.849954 0.075 Uiso 1 1 calc R U . . .
C71 C 0.0499(3) 0.2538(2) 1.1713(2) 0.0605(15) Uani 1 1 d . . . . .
H71 H 0.037235 0.284857 1.192435 0.073 Uiso 1 1 calc R U . . .
C210 C 0.2140(4) 0.6939(2) 0.7986(2) 0.0617(14) Uani 1 1 d . . . . .
H210 H 0.153592 0.679637 0.785880 0.074 Uiso 1 1 calc R U . . .
C212 C 0.3035(4) 0.7688(2) 0.83754(19) 0.0593(13) Uani 1 1 d . . . . .
H212 H 0.305576 0.805517 0.850812 0.071 Uiso 1 1 calc R U . . .
C05V C 0.3341(4) 0.26209(13) 0.55999(18) 0.0289(18) Uani 0.547(8) 1 d DG . P B
1
C2AA C 0.2645(4) 0.2286(2) 0.5832(2) 0.044(2) Uani 0.547(8) 1 d DG . P B 1
H2AA H 0.204027 0.244161 0.593942 0.052 Uiso 0.547(8) 1 calc R U P B 1
C1AA C 0.2834(5) 0.17226(19) 0.5907(2) 0.069(4) Uani 0.547(8) 1 d DG . P B 1
H1AA H 0.235853 0.149351 0.606561 0.083 Uiso 0.547(8) 1 calc R U P B 1
C0AA C 0.3719(6) 0.14946(14) 0.5750(2) 0.085(5) Uani 0.547(8) 1 d DG . P B 1
H0AA H 0.384850 0.110965 0.580104 0.102 Uiso 0.547(8) 1 calc R U P B 1
C237 C 0.4415(5) 0.1830(2) 0.5518(2) 0.063(3) Uani 0.547(8) 1 d DG . P B 1
H237 H 0.502023 0.167388 0.541027 0.076 Uiso 0.547(8) 1 calc R U P B 1
C236 C 0.4226(4) 0.23929(19) 0.54427(18) 0.044(2) Uani 0.547(8) 1 d DG . P B 1
H236 H 0.470199 0.262198 0.528408 0.053 Uiso 0.547(8) 1 calc R U P B 1
C183 C 0.0004(5) 0.5994(2) 0.4894(2) 0.0726(19) Uani 1 1 d . . . . .
H183 H 0.038006 0.632659 0.487334 0.087 Uiso 1 1 calc R U . . .
C92 C 0.3970(5) -0.1628(2) 0.9610(2) 0.0650(15) Uani 1 1 d . . . . .
H92 H 0.424123 -0.152917 0.929270 0.078 Uiso 1 1 calc R U . . .
C217 C 0.4263(5) 0.2412(2) 0.3583(2) 0.0695(17) Uani 1 1 d . . . . .
H217 H 0.368052 0.237186 0.377418 0.083 Uiso 1 1 calc R U . . .
C94 C 0.3468(6) -0.2331(2) 1.0197(2) 0.0746(18) Uani 1 1 d . . . . .
H94 H 0.333403 -0.271127 1.026988 0.090 Uiso 1 1 calc R U . . .
C216 C 0.4210(5) 0.2558(2) 0.3087(2) 0.0729(17) Uani 1 1 d . . . . .
H216 H 0.358835 0.262012 0.293190 0.087 Uiso 1 1 calc R U . . .
C215 C 0.5047(5) 0.2615(2) 0.2811(2) 0.0773(19) Uani 1 1 d . . . . .
H215 H 0.500074 0.270991 0.246340 0.093 Uiso 1 1 calc R U . . .
C93 C 0.3863(6) -0.2179(2) 0.9734(2) 0.083(2) Uani 1 1 d . . . . .
H93 H 0.406022 -0.245926 0.950270 0.099 Uiso 1 1 calc R U . . .
C1A C -0.0010(6) 0.4138(4) 0.5774(3) 0.027(5) Uiso 0.294(7) 1 d DG . P A 2
C1B C -0.0988(6) 0.3984(4) 0.5827(3) 0.036(3) Uiso 0.294(7) 1 d DG . P A 2
H1B H -0.139837 0.394972 0.553683 0.043 Uiso 0.294(7) 1 calc R U P A 2
C1C C -0.1366(5) 0.3880(4) 0.6303(3) 0.040(4) Uiso 0.294(7) 1 d DG . P A 2
H1C H -0.203489 0.377419 0.633883 0.048 Uiso 0.294(7) 1 calc R U P A 2
C1D C -0.0766(7) 0.3930(4) 0.6727(3) 0.043(4) Uiso 0.294(7) 1 d G . P A 2
H1D H -0.102483 0.385861 0.705281 0.051 Uiso 0.294(7) 1 calc R U P A 2
C1E C 0.0212(7) 0.4084(5) 0.6675(3) 0.046(4) Uiso 0.294(7) 1 d DG . P A 2
H1E H 0.062176 0.411856 0.696480 0.056 Uiso 0.294(7) 1 calc R U P A 2
C1F C 0.0590(5) 0.4189(4) 0.6199(4) 0.033(3) Uiso 0.294(7) 1 d DG . P A 2
H1F H 0.125831 0.429409 0.616281 0.040 Uiso 0.294(7) 1 calc R U P A 2
C195 C 0.3217(4) 0.61255(13) 0.49631(17) 0.0228(15) Uani 0.539(5) 1 d DG . P C
1
C196 C 0.3773(4) 0.62838(16) 0.45495(16) 0.0374(18) Uani 0.539(5) 1 d DG . P C
1
H196 H 0.408092 0.600850 0.434731 0.045 Uiso 0.539(5) 1 calc R U P C 1
C197 C 0.3880(4) 0.68448(18) 0.44319(17) 0.0416(19) Uani 0.539(5) 1 d DG . P C
1
H197 H 0.425999 0.695295 0.414920 0.050 Uiso 0.539(5) 1 calc R U P C 1
C198 C 0.3430(5) 0.72476(13) 0.4728(2) 0.048(2) Uani 0.539(5) 1 d DG . P C 1
H198 H 0.350241 0.763100 0.464730 0.058 Uiso 0.539(5) 1 calc R U P C 1
C199 C 0.2873(5) 0.70893(16) 0.5141(2) 0.054(3) Uani 0.539(5) 1 d DG . P C 1
H199 H 0.256574 0.736459 0.534350 0.064 Uiso 0.539(5) 1 calc R U P C 1
C200 C 0.2767(4) 0.65283(18) 0.52590(17) 0.0372(18) Uani 0.539(5) 1 d DG . P C
1
H200 H 0.238666 0.642013 0.554162 0.045 Uiso 0.539(5) 1 calc R U P C 1
C1G C 0.2826(5) 0.61385(18) 0.4951(2) 0.022(2) Uiso 0.461(5) 1 d DG . P C 2
C1L C 0.2298(4) 0.62835(19) 0.45199(19) 0.0326(19) Uiso 0.461(5) 1 d DG . P C 2
H1L H 0.199936 0.600209 0.431865 0.039 Uiso 0.461(5) 1 calc R U P C 2
C1K C 0.2206(4) 0.6840(2) 0.43831(18) 0.038(2) Uiso 0.461(5) 1 d DG . P C 2
H1K H 0.184532 0.693940 0.408841 0.046 Uiso 0.461(5) 1 calc R U P C 2
C1J C 0.2643(5) 0.72521(17) 0.4678(2) 0.042(2) Uiso 0.461(5) 1 d DG . P C 2
H1J H 0.258010 0.763261 0.458405 0.051 Uiso 0.461(5) 1 calc R U P C 2
C1I C 0.3171(5) 0.7107(2) 0.5109(2) 0.043(3) Uiso 0.461(5) 1 d DG . P C 2
H1I H 0.346893 0.738851 0.530993 0.051 Uiso 0.461(5) 1 calc R U P C 2
C1H C 0.3262(5) 0.6550(3) 0.5245(2) 0.036(2) Uiso 0.461(5) 1 d DG . P C 2
H1H H 0.362298 0.645120 0.554017 0.043 Uiso 0.461(5) 1 calc R U P C 2
C202 C 0.2864(9) 0.3221(4) 0.5599(5) 0.026(3) Uiso 0.453(8) 1 d D . P B 2
C203 C 0.2876(5) 0.26204(17) 0.5687(2) 0.027(2) Uiso 0.453(8) 1 d DG . P B 2
C204 C 0.2170(4) 0.2397(2) 0.6004(2) 0.032(2) Uiso 0.453(8) 1 d DG . P B 2
H204 H 0.168666 0.263155 0.614972 0.038 Uiso 0.453(8) 1 calc R U P B 2
C205 C 0.2170(4) 0.1829(2) 0.6109(2) 0.040(2) Uiso 0.453(8) 1 d DG . P B 2
H205 H 0.168705 0.167617 0.632569 0.048 Uiso 0.453(8) 1 calc R U P B 2
C206 C 0.2877(5) 0.14853(17) 0.5897(2) 0.034(2) Uiso 0.453(8) 1 d DG . P B 2
H206 H 0.287709 0.109746 0.596794 0.041 Uiso 0.453(8) 1 calc R U P B 2
C207 C 0.3584(4) 0.1709(2) 0.5579(2) 0.038(2) Uiso 0.453(8) 1 d DG . P B 2
H207 H 0.406675 0.147413 0.543423 0.046 Uiso 0.453(8) 1 calc R U P B 2
C208 C 0.3583(4) 0.2277(2) 0.5475(2) 0.032(2) Uiso 0.453(8) 1 d DG . P B 2
H208 H 0.406637 0.242951 0.525825 0.038 Uiso 0.453(8) 1 calc R U P B 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
Cu3 Cu4 2.4357(5) . ?
Cu3 P6 2.2897(9) . ?
Cu3 P5 2.2699(9) . ?
Cu3 C201 2.099(3) . ?
Cu3 C193 2.080(3) . ?
Cu1 Cu2 2.4415(5) . ?
Cu1 P2 2.2840(8) . ?
Cu1 P1 2.2895(8) . ?
Cu1 C97 2.035(3) . ?
Cu1 C89 2.053(3) . ?
Cu2 P3 2.2852(9) . ?
Cu2 P4 2.2725(9) . ?
Cu2 C97 2.119(3) . ?
Cu2 C89 2.106(3) . ?
Cu4 P7 2.2883(9) . ?
Cu4 P8 2.2829(9) . ?
Cu4 C201 2.071(3) . ?
Cu4 C193 2.105(3) . ?
P2 C33 1.840(3) . ?
P2 C39 1.830(3) . ?
P2 C32 1.839(3) . ?
P1 C7 1.829(3) . ?
P1 C1 1.842(3) . ?
P1 C13 1.846(3) . ?
P3 C51 1.830(3) . ?
P3 C45 1.838(3) . ?
P3 C57 1.844(3) . ?
P6 C111 1.833(3) . ?
P6 C105 1.846(3) . ?
P6 C117 1.838(4) . ?
P5 C137 1.834(3) . ?
P5 C143 1.828(3) . ?
P5 C136 1.839(3) . ?
P7 C155 1.837(3) . ?
P7 C161 1.845(3) . ?
P7 C149 1.838(3) . ?
P8 C181 1.825(3) . ?
P8 C180 1.832(3) . ?
P8 C187 1.837(3) . ?
P8 C1A 1.888(6) . ?
P4 C83 1.835(4) . ?
P4 C76 1.843(4) . ?
P4 C77 1.834(4) . ?
C97 C98 1.198(5) . ?
C90 C89 1.196(5) . ?
C90 C91 1.438(5) . ?
C7 C8 1.389(5) . ?
C7 C12 1.384(5) . ?
C137 C142 1.386(5) . ?
C137 C138 1.368(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(5) . ?
C14 C13 1.428(4) . ?
C33 C38 1.372(5) . ?
C33 C34 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(5) . ?
C201 C04V 1.220(7) . ?
C201 C202 1.190(10) . ?
C111 C112 1.394(5) . ?
C111 C116 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.391(5) . ?
C40 C41 1.387(5) . ?
C39 C44 1.392(5) . ?
C23 C32 1.390(4) . ?
C23 C22 1.510(4) . ?
C23 C24 1.433(4) . ?
C181 C186 1.387(5) . ?
C181 C182 1.392(6) . ?
C32 C31 1.431(5) . ?
C21 C16 1.421(5) . ?
C21 C22 1.440(4) . ?
C21 C20 1.425(5) . ?
C193 C194 1.165(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C16 C17 1.421(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.426(5) . ?
C25 C26 1.369(5) . ?
C144 H144 0.9500 . ?
C144 C143 1.401(5) . ?
C144 C145 1.381(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(5) . ?
C1 C6 1.377(5) . ?
C1 C2 1.394(5) . ?
C83 C88 1.398(5) . ?
C83 C84 1.393(6) . ?
C155 C160 1.398(5) . ?
C155 C156 1.394(5) . ?
C22 C13 1.384(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(5) . ?
C52 C53 1.391(5) . ?
C51 C56 1.395(5) . ?
C45 C50 1.394(5) . ?
C45 C46 1.398(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.383(5) . ?
C98 C99 1.448(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.383(5) . ?
C54 C55 1.382(5) . ?
C160 H160 0.9500 . ?
C160 C159 1.395(5) . ?
C161 C162 1.419(5) . ?
C161 C170 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(6) . ?
C88 H88 0.9500 . ?
C88 C87 1.375(5) . ?
C149 C150 1.370(5) . ?
C149 C154 1.396(5) . ?
C127 C126 1.511(4) . ?
C127 C136 1.396(4) . ?
C127 C128 1.437(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(5) . ?
C125 C120 1.422(5) . ?
C125 C124 1.416(5) . ?
C125 C126 1.440(5) . ?
C105 C106 1.382(5) . ?
C105 C110 1.378(6) . ?
C186 H186 0.9500 . ?
C186 C185 1.390(6) . ?
C24 C29 1.422(5) . ?
C152 H152 0.9500 . ?
C152 C153 1.358(6) . ?
C152 C151 1.363(7) . ?
C66 C67 1.491(5) . ?
C66 C57 1.391(5) . ?
C66 C65 1.435(5) . ?
C120 C121 1.428(5) . ?
C120 C119 1.406(5) . ?
C142 H142 0.9500 . ?
C142 C141 1.396(5) . ?
C124 H124 0.9500 . ?
C124 C123 1.372(6) . ?
C162 H162 0.9500 . ?
C162 C163 1.357(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.376(6) . ?
C143 C148 1.385(5) . ?
C169 C170 1.434(5) . ?
C169 C168 1.418(5) . ?
C169 C164 1.427(5) . ?
C150 H150 0.9500 . ?
C150 C151 1.393(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.414(5) . ?
C58 C59 1.356(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(5) . ?
C67 C76 1.393(5) . ?
C67 C68 1.445(5) . ?
C194 C195 1.473(5) . ?
C194 C1G 1.506(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(5) . ?
C47 C46 1.391(5) . ?
C126 C117 1.390(5) . ?
C42 H42 0.9500 . ?
C117 C118 1.428(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(5) . ?
C91 C96 1.376(6) . ?
C91 C92 1.407(6) . ?
C153 H153 0.9500 . ?
C153 C154 1.389(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(6) . ?
C36 C35 1.367(6) . ?
C114 H114 0.9500 . ?
C114 C113 1.382(6) . ?
C114 C115 1.381(6) . ?
C76 C75 1.420(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.386(6) . ?
C136 C135 1.425(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(5) . ?
C19 C18 1.405(5) . ?
C20 H20 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.401(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.353(5) . ?
C128 C129 1.433(5) . ?
C128 C133 1.416(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.397(5) . ?
C170 C171 1.508(5) . ?
C135 H135 0.9500 . ?
C135 C134 1.367(5) . ?
C87 H87 0.9500 . ?
C87 C86 1.383(7) . ?
C53 H53 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.403(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.366(6) . ?
C63 C62 1.391(8) . ?
C69 H69 0.9500 . ?
C69 C68 1.425(6) . ?
C69 C70 1.370(6) . ?
C172 C173 1.410(6) . ?
C172 C171 1.445(5) . ?
C172 C177 1.416(5) . ?
C68 C73 1.407(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.371(5) . ?
C99 C104 1.407(6) . ?
C99 C100 1.385(6) . ?
C180 C179 1.428(5) . ?
C180 C171 1.387(5) . ?
C173 H173 0.9500 . ?
C173 C174 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(5) . ?
C134 H134 0.9500 . ?
C134 C133 1.411(5) . ?
C113 H113 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.384(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C156 H156 0.9500 . ?
C156 C157 1.386(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.422(6) . ?
C179 H179 0.9500 . ?
C179 C178 1.360(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.379(8) . ?
C50 H50 0.9500 . ?
C168 H168 0.9500 . ?
C168 C167 1.374(5) . ?
C140 H140 0.9500 . ?
C140 C141 1.343(6) . ?
C140 C139 1.350(6) . ?
C148 H148 0.9500 . ?
C148 C147 1.387(5) . ?
C133 C132 1.436(5) . ?
C46 H46 0.9500 . ?
C164 C163 1.407(6) . ?
C164 C165 1.426(5) . ?
C78 H78 0.9500 . ?
C78 C77 1.383(5) . ?
C78 C79 1.392(5) . ?
C145 H145 0.9500 . ?
C145 C146 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.358(5) . ?
C55 H55 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.368(6) . ?
C157 H157 0.9500 . ?
C157 C158 1.391(6) . ?
C132 H132 0.9500 . ?
C132 C131 1.373(6) . ?
C119 H119 0.9500 . ?
C77 C82 1.402(5) . ?
C18 H18 0.9500 . ?
C141 H141 0.9500 . ?
C131 H131 0.9500 . ?
C131 C130 1.412(6) . ?
C116 H116 0.9500 . ?
C116 C115 1.393(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.381(6) . ?
C151 H151 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.397(6) . ?
C167 H167 0.9500 . ?
C167 C166 1.404(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.361(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.418(6) . ?
C159 H159 0.9500 . ?
C159 C158 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.414(5) . ?
C86 H86 0.9500 . ?
C86 C85 1.394(6) . ?
C73 C74 1.410(7) . ?
C73 C72 1.435(6) . ?
C123 H123 0.9500 . ?
C123 C122 1.388(6) . ?
C65 C60 1.415(6) . ?
C82 H82 0.9500 . ?
C82 C81 1.386(6) . ?
C81 H81 0.9500 . ?
C81 C80 1.381(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.400(6) . ?
C163 H163 0.9500 . ?
C177 C178 1.415(6) . ?
C177 C176 1.420(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.402(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.424(6) . ?
C122 H122 0.9500 . ?
C146 H146 0.9500 . ?
C146 C147 1.373(6) . ?
C138 H138 0.9500 . ?
C138 C139 1.410(6) . ?
C185 H185 0.9500 . ?
C185 C184 1.361(8) . ?
C74 H74 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.394(6) . ?
C178 H178 0.9500 . ?
C154 H154 0.9500 . ?
C29 C28 1.425(5) . ?
C182 H182 0.9500 . ?
C182 C183 1.382(6) . ?
C187 C188 1.3900 . ?
C187 C192 1.3900 . ?
C188 H188 0.9500 . ?
C188 C189 1.3900 . ?
C189 H189 0.9500 . ?
C189 C190 1.3900 . ?
C190 H190 0.9500 . ?
C190 C191 1.3900 . ?
C191 H191 0.9500 . ?
C191 C192 1.3900 . ?
C192 H192 0.9500 . ?
C214 H214 0.9500 . ?
C214 C209 1.351(8) . ?
C214 C213 1.391(8) . ?
C37 H37 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.370(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.356(7) . ?
C96 H96 0.9500 . ?
C96 C95 1.384(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.379(6) . ?
C04V C05V 1.456(7) . ?
C115 H115 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.359(6) . ?
C219 H219 0.9500 . ?
C219 C218 1.398(8) . ?
C219 C220 1.369(8) . ?
C85 H85 0.9500 . ?
C27 H27 0.9500 . ?
C130 H130 0.9500 . ?
C110 H110 0.9500 . ?
C110 C109 1.386(6) . ?
C10 H10 0.9500 . ?
C147 H147 0.9500 . ?
C79 H79 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.388(8) . ?
C158 H158 0.9500 . ?
C3 H3 0.9500 . ?
C109 H109 0.9500 . ?
C103 H103 0.9500 . ?
C103 C102 1.362(8) . ?
C174 H174 0.9500 . ?
C174 C175 1.394(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.361(8) . ?
C35 H35 0.9500 . ?
C165 H165 0.9500 . ?
C165 C166 1.361(7) . ?
C175 H175 0.9500 . ?
C175 C176 1.365(7) . ?
C102 H102 0.9500 . ?
C176 H176 0.9500 . ?
C139 H139 0.9500 . ?
C166 H166 0.9500 . ?
C218 H218 0.9500 . ?
C218 C217 1.342(9) . ?
C220 H220 0.9500 . ?
C220 C215 1.385(9) . ?
C209 H209 0.9500 . ?
C209 C210 1.341(8) . ?
C211 H211 0.9500 . ?
C211 C210 1.387(8) . ?
C211 C212 1.360(8) . ?
C95 H95 0.9500 . ?
C95 C94 1.378(8) . ?
C184 H184 0.9500 . ?
C184 C183 1.394(8) . ?
C213 H213 0.9500 . ?
C213 C212 1.402(7) . ?
C71 H71 0.9500 . ?
C210 H210 0.9500 . ?
C212 H212 0.9500 . ?
C05V C2AA 1.3900 . ?
C05V C236 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C1AA 1.3900 . ?
C1AA H1AA 0.9500 . ?
C1AA C0AA 1.3900 . ?
C0AA H0AA 0.9500 . ?
C0AA C237 1.3900 . ?
C237 H237 0.9500 . ?
C237 C236 1.3900 . ?
C236 H236 0.9500 . ?
C183 H183 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.372(7) . ?
C217 H217 0.9500 . ?
C217 C216 1.362(9) . ?
C94 H94 0.9500 . ?
C94 C93 1.393(8) . ?
C216 H216 0.9500 . ?
C216 C215 1.364(9) . ?
C215 H215 0.9500 . ?
C93 H93 0.9500 . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C195 C196 1.3900 . ?
C195 C200 1.3900 . ?
C196 H196 0.9500 . ?
C196 C197 1.3900 . ?
C197 H197 0.9500 . ?
C197 C198 1.3900 . ?
C198 H198 0.9500 . ?
C198 C199 1.3900 . ?
C199 H199 0.9500 . ?
C199 C200 1.3900 . ?
C200 H200 0.9500 . ?
C1G C1L 1.3900 . ?
C1G C1H 1.3900 . ?
C1L H1L 0.9500 . ?
C1L C1K 1.3900 . ?
C1K H1K 0.9500 . ?
C1K C1J 1.3900 . ?
C1J H1J 0.9500 . ?
C1J C1I 1.3900 . ?
C1I H1I 0.9500 . ?
C1I C1H 1.3900 . ?
C1H H1H 0.9500 . ?
C202 C203 1.459(10) . ?
C203 C204 1.3900 . ?
C203 C208 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 H206 0.9500 . ?
C206 C207 1.3900 . ?
C207 H207 0.9500 . ?
C207 C208 1.3900 . ?
C208 H208 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
P6 Cu3 Cu4 127.89(3) . . ?
P5 Cu3 Cu4 134.46(3) . . ?
P5 Cu3 P6 97.36(3) . . ?
C201 Cu3 Cu4 53.74(9) . . ?
C201 Cu3 P6 115.08(11) . . ?
C201 Cu3 P5 106.46(10) . . ?
C193 Cu3 Cu4 54.89(9) . . ?
C193 Cu3 P6 114.81(9) . . ?
C193 Cu3 P5 114.89(10) . . ?
C193 Cu3 C201 107.85(13) . . ?
P2 Cu1 Cu2 129.72(3) . . ?
P2 Cu1 P1 97.31(3) . . ?
P1 Cu1 Cu2 132.97(3) . . ?
C97 Cu1 Cu2 55.60(9) . . ?
C97 Cu1 P2 111.23(10) . . ?
C97 Cu1 P1 112.93(9) . . ?
C97 Cu1 C89 110.61(13) . . ?
C89 Cu1 Cu2 55.05(9) . . ?
C89 Cu1 P2 113.17(10) . . ?
C89 Cu1 P1 111.03(10) . . ?
P3 Cu2 Cu1 131.20(3) . . ?
P4 Cu2 Cu1 129.88(3) . . ?
P4 Cu2 P3 98.89(3) . . ?
C97 Cu2 Cu1 52.44(9) . . ?
C97 Cu2 P3 118.57(9) . . ?
C97 Cu2 P4 106.62(9) . . ?
C89 Cu2 Cu1 53.07(9) . . ?
C89 Cu2 P3 110.21(9) . . ?
C89 Cu2 P4 117.62(9) . . ?
C89 Cu2 C97 105.47(13) . . ?
P7 Cu4 Cu3 138.10(3) . . ?
P8 Cu4 Cu3 123.79(3) . . ?
P8 Cu4 P7 98.11(3) . . ?
C201 Cu4 Cu3 54.79(9) . . ?
C201 Cu4 P7 111.57(10) . . ?
C201 Cu4 P8 113.16(11) . . ?
C201 Cu4 C193 107.94(13) . . ?
C193 Cu4 Cu3 53.93(9) . . ?
C193 Cu4 P7 113.08(10) . . ?
C193 Cu4 P8 112.88(9) . . ?
C33 P2 Cu1 116.22(11) . . ?
C39 P2 Cu1 119.62(11) . . ?
C39 P2 C33 101.53(14) . . ?
C39 P2 C32 105.12(14) . . ?
C32 P2 Cu1 108.06(10) . . ?
C32 P2 C33 104.89(15) . . ?
C7 P1 Cu1 118.86(11) . . ?
C7 P1 C1 102.51(14) . . ?
C7 P1 C13 104.36(14) . . ?
C1 P1 Cu1 116.28(11) . . ?
C1 P1 C13 103.43(15) . . ?
C13 P1 Cu1 109.73(10) . . ?
C51 P3 Cu2 118.19(11) . . ?
C51 P3 C45 102.74(15) . . ?
C51 P3 C57 105.52(15) . . ?
C45 P3 Cu2 117.52(11) . . ?
C45 P3 C57 103.42(15) . . ?
C57 P3 Cu2 107.93(10) . . ?
C111 P6 Cu3 118.19(11) . . ?
C111 P6 C105 103.85(15) . . ?
C111 P6 C117 103.37(15) . . ?
C105 P6 Cu3 117.13(12) . . ?
C117 P6 Cu3 109.51(10) . . ?
C117 P6 C105 102.93(16) . . ?
C137 P5 Cu3 117.30(11) . . ?
C137 P5 C136 105.32(14) . . ?
C143 P5 Cu3 118.96(11) . . ?
C143 P5 C137 101.61(15) . . ?
C143 P5 C136 106.92(15) . . ?
C136 P5 Cu3 105.66(10) . . ?
C155 P7 Cu4 120.24(11) . . ?
C155 P7 C161 103.07(15) . . ?
C155 P7 C149 103.50(16) . . ?
C161 P7 Cu4 108.67(10) . . ?
C149 P7 Cu4 115.16(12) . . ?
C149 P7 C161 104.55(15) . . ?
C181 P8 Cu4 119.80(13) . . ?
C181 P8 C180 105.39(16) . . ?
C181 P8 C187 101.57(17) . . ?
C181 P8 C1A 103.1(3) . . ?
C180 P8 Cu4 106.78(11) . . ?
C180 P8 C187 107.3(2) . . ?
C180 P8 C1A 96.7(3) . . ?
C187 P8 Cu4 115.07(14) . . ?
C1A P8 Cu4 121.7(3) . . ?
C83 P4 Cu2 119.01(12) . . ?
C83 P4 C76 105.84(16) . . ?
C76 P4 Cu2 106.30(11) . . ?
C77 P4 Cu2 117.97(12) . . ?
C77 P4 C83 101.76(16) . . ?
C77 P4 C76 104.59(17) . . ?
Cu1 C97 Cu2 71.96(11) . . ?
C98 C97 Cu1 155.0(3) . . ?
C98 C97 Cu2 132.9(3) . . ?
C89 C90 C91 176.3(4) . . ?
C8 C7 P1 123.7(3) . . ?
C12 C7 P1 117.8(3) . . ?
C12 C7 C8 118.6(3) . . ?
C142 C137 P5 123.5(3) . . ?
C138 C137 P5 117.8(3) . . ?
C138 C137 C142 118.3(3) . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C38 C33 P2 117.7(3) . . ?
C38 C33 C34 118.0(3) . . ?
C34 C33 P2 124.0(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
Cu4 C201 Cu3 71.47(11) . . ?
C04V C201 Cu3 138.2(4) . . ?
C04V C201 Cu4 146.9(4) . . ?
C202 C201 Cu3 142.7(7) . . ?
C202 C201 Cu4 144.1(7) . . ?
C112 C111 P6 121.9(3) . . ?
C116 C111 P6 119.0(3) . . ?
C116 C111 C112 119.1(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C40 C39 P2 116.9(3) . . ?
C40 C39 C44 118.8(3) . . ?
C44 C39 P2 124.2(3) . . ?
C32 C23 C22 121.5(3) . . ?
C32 C23 C24 119.5(3) . . ?
C24 C23 C22 119.0(3) . . ?
C186 C181 P8 123.5(3) . . ?
C186 C181 C182 119.1(3) . . ?
C182 C181 P8 117.3(3) . . ?
Cu1 C89 Cu2 71.88(11) . . ?
C90 C89 Cu1 153.1(3) . . ?
C90 C89 Cu2 135.0(3) . . ?
C23 C32 P2 122.8(2) . . ?
C23 C32 C31 119.6(3) . . ?
C31 C32 P2 117.0(2) . . ?
C16 C21 C22 119.6(3) . . ?
C16 C21 C20 117.8(3) . . ?
C20 C21 C22 122.7(3) . . ?
Cu3 C193 Cu4 71.17(11) . . ?
C194 C193 Cu3 144.2(3) . . ?
C194 C193 Cu4 144.5(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C15 C16 C21 118.8(3) . . ?
C15 C16 C17 121.9(3) . . ?
C17 C16 C21 119.3(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C143 119.9(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C6 C1 P1 118.7(2) . . ?
C6 C1 C2 118.9(3) . . ?
C2 C1 P1 122.4(3) . . ?
C88 C83 P4 123.7(3) . . ?
C84 C83 P4 117.2(3) . . ?
C84 C83 C88 119.0(3) . . ?
C160 C155 P7 118.4(3) . . ?
C156 C155 P7 122.4(3) . . ?
C156 C155 C160 119.2(3) . . ?
C21 C22 C23 117.3(3) . . ?
C13 C22 C23 122.8(3) . . ?
C13 C22 C21 119.9(3) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C51 P3 116.7(2) . . ?
C52 C51 C56 119.0(3) . . ?
C56 C51 P3 124.3(3) . . ?
C50 C45 P3 123.7(3) . . ?
C50 C45 C46 118.9(3) . . ?
C46 C45 P3 117.3(2) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 C111 120.5(3) . . ?
C113 C112 H112 119.8 . . ?
C14 C13 P1 117.1(3) . . ?
C22 C13 P1 123.2(2) . . ?
C22 C13 C14 119.2(3) . . ?
C97 C98 C99 177.5(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C155 C160 H160 120.1 . . ?
C159 C160 C155 119.8(3) . . ?
C159 C160 H160 120.1 . . ?
C162 C161 P7 117.8(3) . . ?
C170 C161 P7 122.0(2) . . ?
C170 C161 C162 119.8(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C83 C88 H88 119.8 . . ?
C87 C88 C83 120.3(4) . . ?
C87 C88 H88 119.8 . . ?
C150 C149 P7 117.8(3) . . ?
C150 C149 C154 118.1(3) . . ?
C154 C149 P7 124.0(3) . . ?
C136 C127 C126 121.0(3) . . ?
C136 C127 C128 119.5(3) . . ?
C128 C127 C126 119.5(3) . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C120 C125 C126 119.0(3) . . ?
C124 C125 C120 118.2(3) . . ?
C124 C125 C126 122.7(3) . . ?
C106 C105 P6 117.4(3) . . ?
C110 C105 P6 125.2(3) . . ?
C110 C105 C106 117.3(3) . . ?
C181 C186 H186 119.8 . . ?
C181 C186 C185 120.4(4) . . ?
C185 C186 H186 119.8 . . ?
C25 C24 C23 122.5(3) . . ?
C29 C24 C23 119.7(3) . . ?
C29 C24 C25 117.8(3) . . ?
C153 C152 H152 120.3 . . ?
C153 C152 C151 119.4(4) . . ?
C151 C152 H152 120.3 . . ?
C57 C66 C67 122.4(3) . . ?
C57 C66 C65 119.3(4) . . ?
C65 C66 C67 118.3(3) . . ?
C125 C120 C121 119.3(4) . . ?
C119 C120 C125 119.4(3) . . ?
C119 C120 C121 121.3(3) . . ?
C137 C142 H142 119.9 . . ?
C137 C142 C141 120.3(4) . . ?
C141 C142 H142 119.9 . . ?
C125 C124 H124 119.6 . . ?
C123 C124 C125 120.8(4) . . ?
C123 C124 H124 119.6 . . ?
C161 C162 H162 119.4 . . ?
C163 C162 C161 121.3(4) . . ?
C163 C162 H162 119.4 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C144 C143 P5 123.7(3) . . ?
C148 C143 P5 117.4(3) . . ?
C148 C143 C144 119.0(3) . . ?
C168 C169 C170 122.5(3) . . ?
C168 C169 C164 118.2(3) . . ?
C164 C169 C170 119.3(3) . . ?
C149 C150 H150 119.8 . . ?
C149 C150 C151 120.4(4) . . ?
C151 C150 H150 119.8 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C59 C58 C57 121.7(4) . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C76 C67 C66 121.7(3) . . ?
C76 C67 C68 119.2(4) . . ?
C68 C67 C66 119.1(3) . . ?
C193 C194 C195 172.8(4) . . ?
C193 C194 C1G 166.4(4) . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C125 C126 C127 118.3(3) . . ?
C117 C126 C127 121.6(3) . . ?
C117 C126 C125 120.1(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C126 C117 P6 122.8(2) . . ?
C126 C117 C118 118.7(3) . . ?
C118 C117 P6 118.2(3) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C96 C91 C90 123.1(4) . . ?
C96 C91 C92 117.3(4) . . ?
C92 C91 C90 119.5(4) . . ?
C152 C153 H153 119.7 . . ?
C152 C153 C154 120.5(4) . . ?
C154 C153 H153 119.7 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C115 C114 C113 119.6(3) . . ?
C67 C76 P4 122.2(3) . . ?
C67 C76 C75 119.2(3) . . ?
C75 C76 P4 117.8(3) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 C76 121.6(4) . . ?
C74 C75 H75 119.2 . . ?
C127 C136 P5 123.2(2) . . ?
C127 C136 C135 119.3(3) . . ?
C135 C136 P5 116.5(2) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C33 C38 H38 119.8 . . ?
C33 C38 C37 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C117 C118 H118 119.1 . . ?
C119 C118 C117 121.9(3) . . ?
C119 C118 H118 119.1 . . ?
C129 C128 C127 122.1(3) . . ?
C133 C128 C127 119.8(3) . . ?
C133 C128 C129 118.1(3) . . ?
C105 C106 H106 119.4 . . ?
C105 C106 C107 121.1(4) . . ?
C107 C106 H106 119.4 . . ?
C161 C170 C169 119.5(3) . . ?
C161 C170 C171 121.1(3) . . ?
C169 C170 C171 119.3(3) . . ?
C136 C135 H135 119.4 . . ?
C134 C135 C136 121.3(3) . . ?
C134 C135 H135 119.4 . . ?
C88 C87 H87 119.8 . . ?
C88 C87 C86 120.4(4) . . ?
C86 C87 H87 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.9 . . ?
C66 C57 P3 121.9(3) . . ?
C66 C57 C58 119.7(3) . . ?
C58 C57 P3 117.8(3) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C64 C63 H63 120.3 . . ?
C64 C63 C62 119.4(5) . . ?
C62 C63 H63 120.3 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C68 120.5(5) . . ?
C173 C172 C171 122.9(3) . . ?
C173 C172 C177 118.0(3) . . ?
C177 C172 C171 119.1(3) . . ?
C69 C68 C67 121.4(4) . . ?
C73 C68 C67 120.3(4) . . ?
C73 C68 C69 118.3(4) . . ?
C128 C129 H129 119.5 . . ?
C130 C129 C128 121.0(3) . . ?
C130 C129 H129 119.5 . . ?
C104 C99 C98 120.5(4) . . ?
C100 C99 C98 121.1(4) . . ?
C100 C99 C104 118.4(4) . . ?
C179 C180 P8 117.1(3) . . ?
C171 C180 P8 122.8(3) . . ?
C171 C180 C179 119.6(3) . . ?
C172 C173 H173 119.4 . . ?
C174 C173 C172 121.2(4) . . ?
C174 C173 H173 119.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C135 C134 H134 119.6 . . ?
C135 C134 C133 120.9(3) . . ?
C133 C134 H134 119.6 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.3(3) . . ?
C114 C113 H113 119.9 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C155 C156 H156 119.8 . . ?
C157 C156 C155 120.4(3) . . ?
C157 C156 H156 119.8 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.5(5) . . ?
C65 C64 H64 119.3 . . ?
C180 C179 H179 119.4 . . ?
C178 C179 C180 121.1(4) . . ?
C178 C179 H179 119.4 . . ?
C172 C171 C170 117.8(3) . . ?
C180 C171 C170 122.6(3) . . ?
C180 C171 C172 119.6(3) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 C63 121.8(4) . . ?
C61 C62 H62 119.1 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C169 C168 H168 119.5 . . ?
C167 C168 C169 121.1(4) . . ?
C167 C168 H168 119.5 . . ?
C141 C140 H140 119.9 . . ?
C141 C140 C139 120.1(4) . . ?
C139 C140 H140 119.9 . . ?
C143 C148 H148 119.7 . . ?
C143 C148 C147 120.5(3) . . ?
C147 C148 H148 119.7 . . ?
C128 C133 C132 119.6(3) . . ?
C134 C133 C128 119.1(3) . . ?
C134 C133 C132 121.3(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C163 C164 C169 119.2(3) . . ?
C163 C164 C165 121.9(4) . . ?
C165 C164 C169 118.9(4) . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.9(4) . . ?
C79 C78 H78 119.6 . . ?
C144 C145 H145 119.8 . . ?
C144 C145 C146 120.5(3) . . ?
C146 C145 H145 119.8 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 120.1(4) . . ?
C122 C121 H121 120.0 . . ?
C156 C157 H157 119.9 . . ?
C156 C157 C158 120.1(3) . . ?
C158 C157 H157 119.9 . . ?
C133 C132 H132 119.8 . . ?
C131 C132 C133 120.5(4) . . ?
C131 C132 H132 119.8 . . ?
C120 C119 H119 119.6 . . ?
C118 C119 C120 120.8(3) . . ?
C118 C119 H119 119.6 . . ?
C78 C77 P4 117.3(3) . . ?
C78 C77 C82 118.5(3) . . ?
C82 C77 P4 124.1(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C142 C141 H141 119.7 . . ?
C140 C141 C142 120.7(4) . . ?
C140 C141 H141 119.7 . . ?
C132 C131 H131 120.0 . . ?
C132 C131 C130 119.9(3) . . ?
C130 C131 H131 120.0 . . ?
C111 C116 H116 120.1 . . ?
C111 C116 C115 119.8(4) . . ?
C115 C116 H116 120.1 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.6(4) . . ?
C85 C84 H84 119.7 . . ?
C152 C151 C150 121.0(4) . . ?
C152 C151 H151 119.5 . . ?
C150 C151 H151 119.5 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C168 C167 H167 119.7 . . ?
C168 C167 C166 120.6(4) . . ?
C166 C167 H167 119.7 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0(4) . . ?
C108 C107 H107 120.0 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(4) . . ?
C60 C59 H59 119.8 . . ?
C160 C159 H159 119.7 . . ?
C158 C159 C160 120.6(4) . . ?
C158 C159 H159 119.7 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C87 C86 H86 120.1 . . ?
C87 C86 C85 119.9(4) . . ?
C85 C86 H86 120.1 . . ?
C68 C73 C74 119.3(4) . . ?
C68 C73 C72 119.6(4) . . ?
C74 C73 C72 121.1(5) . . ?
C124 C123 H123 119.5 . . ?
C124 C123 C122 121.0(4) . . ?
C122 C123 H123 119.5 . . ?
C64 C65 C66 121.5(4) . . ?
C60 C65 C66 119.7(4) . . ?
C60 C65 C64 118.8(4) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 C77 120.5(4) . . ?
C81 C82 H82 119.8 . . ?
C82 C81 H81 119.9 . . ?
C80 C81 C82 120.1(4) . . ?
C80 C81 H81 119.9 . . ?
C99 C104 H104 120.0 . . ?
C103 C104 C99 120.0(5) . . ?
C103 C104 H104 120.0 . . ?
C162 C163 C164 121.0(4) . . ?
C162 C163 H163 119.5 . . ?
C164 C163 H163 119.5 . . ?
C172 C177 C176 119.2(4) . . ?
C178 C177 C172 119.5(3) . . ?
C178 C177 C176 121.3(4) . . ?
C99 C100 H100 119.5 . . ?
C99 C100 C101 121.1(5) . . ?
C101 C100 H100 119.5 . . ?
C62 C61 H61 120.2 . . ?
C62 C61 C60 119.6(5) . . ?
C60 C61 H61 120.2 . . ?
C121 C122 C123 120.6(4) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C145 C146 H146 120.0 . . ?
C147 C146 C145 120.0(3) . . ?
C147 C146 H146 120.0 . . ?
C137 C138 H138 120.0 . . ?
C137 C138 C139 120.1(4) . . ?
C139 C138 H138 120.0 . . ?
C186 C185 H185 119.8 . . ?
C184 C185 C186 120.4(4) . . ?
C184 C185 H185 119.8 . . ?
C75 C74 C73 120.1(4) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C179 C178 C177 120.8(4) . . ?
C179 C178 H178 119.6 . . ?
C177 C178 H178 119.6 . . ?
C149 C154 H154 119.7 . . ?
C153 C154 C149 120.5(4) . . ?
C153 C154 H154 119.7 . . ?
C59 C60 C61 122.1(5) . . ?
C65 C60 C59 119.0(3) . . ?
C65 C60 C61 118.9(4) . . ?
C24 C29 C28 119.6(3) . . ?
C30 C29 C24 119.1(3) . . ?
C30 C29 C28 121.3(3) . . ?
C181 C182 H182 120.0 . . ?
C183 C182 C181 119.9(4) . . ?
C183 C182 H182 120.0 . . ?
C188 C187 P8 122.6(2) . . ?
C188 C187 C192 120.0 . . ?
C192 C187 P8 117.3(2) . . ?
C187 C188 H188 120.0 . . ?
C187 C188 C189 120.0 . . ?
C189 C188 H188 120.0 . . ?
C188 C189 H189 120.0 . . ?
C190 C189 C188 120.0 . . ?
C190 C189 H189 120.0 . . ?
C189 C190 H190 120.0 . . ?
C189 C190 C191 120.0 . . ?
C191 C190 H190 120.0 . . ?
C190 C191 H191 120.0 . . ?
C192 C191 C190 120.0 . . ?
C192 C191 H191 120.0 . . ?
C187 C192 H192 120.0 . . ?
C191 C192 C187 120.0 . . ?
C191 C192 H192 120.0 . . ?
C209 C214 H214 119.3 . . ?
C209 C214 C213 121.4(5) . . ?
C213 C214 H214 119.3 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C100 C101 H101 120.4 . . ?
C102 C101 C100 119.3(5) . . ?
C102 C101 H101 120.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C107 C108 H108 120.3 . . ?
C109 C108 C107 119.5(4) . . ?
C109 C108 H108 120.3 . . ?
C91 C96 H96 118.9 . . ?
C91 C96 C95 122.2(4) . . ?
C95 C96 H96 118.9 . . ?
C81 C80 H80 119.9 . . ?
C79 C80 C81 120.1(4) . . ?
C79 C80 H80 119.9 . . ?
C201 C04V C05V 173.9(9) . . ?
C114 C115 C116 120.5(4) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C218 C219 H219 120.7 . . ?
C220 C219 H219 120.7 . . ?
C220 C219 C218 118.7(6) . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C129 C130 C131 120.9(4) . . ?
C129 C130 H130 119.6 . . ?
C131 C130 H130 119.6 . . ?
C105 C110 H110 119.4 . . ?
C105 C110 C109 121.1(4) . . ?
C109 C110 H110 119.4 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C148 C147 H147 119.9 . . ?
C146 C147 C148 120.1(4) . . ?
C146 C147 H147 119.9 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.9(4) . . ?
C80 C79 H79 120.1 . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 121.0(5) . . ?
C71 C70 H70 119.5 . . ?
C157 C158 H158 120.1 . . ?
C159 C158 C157 119.8(3) . . ?
C159 C158 H158 120.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C108 C109 C110 120.8(4) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C104 C103 H103 119.8 . . ?
C102 C103 C104 120.3(5) . . ?
C102 C103 H103 119.8 . . ?
C173 C174 H174 119.5 . . ?
C173 C174 C175 121.0(4) . . ?
C175 C174 H174 119.5 . . ?
C73 C72 H72 120.1 . . ?
C71 C72 C73 119.8(5) . . ?
C71 C72 H72 120.1 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C164 C165 H165 119.5 . . ?
C166 C165 C164 121.1(4) . . ?
C166 C165 H165 119.5 . . ?
C174 C175 H175 120.3 . . ?
C176 C175 C174 119.4(4) . . ?
C176 C175 H175 120.3 . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 120.9(4) . . ?
C103 C102 H102 119.5 . . ?
C177 C176 H176 119.4 . . ?
C175 C176 C177 121.2(4) . . ?
C175 C176 H176 119.4 . . ?
C140 C139 C138 120.5(4) . . ?
C140 C139 H139 119.8 . . ?
C138 C139 H139 119.8 . . ?
C167 C166 H166 119.9 . . ?
C165 C166 C167 120.1(4) . . ?
C165 C166 H166 119.9 . . ?
C219 C218 H218 119.2 . . ?
C217 C218 C219 121.7(6) . . ?
C217 C218 H218 119.2 . . ?
C219 C220 H220 120.5 . . ?
C219 C220 C215 119.1(5) . . ?
C215 C220 H220 120.5 . . ?
C214 C209 H209 119.8 . . ?
C210 C209 C214 120.4(6) . . ?
C210 C209 H209 119.8 . . ?
C210 C211 H211 119.1 . . ?
C212 C211 H211 119.1 . . ?
C212 C211 C210 121.8(5) . . ?
C96 C95 H95 120.3 . . ?
C94 C95 C96 119.4(5) . . ?
C94 C95 H95 120.3 . . ?
C185 C184 H184 120.1 . . ?
C185 C184 C183 119.8(4) . . ?
C183 C184 H184 120.1 . . ?
C214 C213 H213 120.7 . . ?
C214 C213 C212 118.6(5) . . ?
C212 C213 H213 120.7 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(4) . . ?
C72 C71 H71 119.6 . . ?
C209 C210 C211 119.6(6) . . ?
C209 C210 H210 120.2 . . ?
C211 C210 H210 120.2 . . ?
C211 C212 C213 118.3(5) . . ?
C211 C212 H212 120.9 . . ?
C213 C212 H212 120.9 . . ?
C2AA C05V C04V 119.9(5) . . ?
C2AA C05V C236 120.0 . . ?
C236 C05V C04V 120.1(5) . . ?
C05V C2AA H2AA 120.0 . . ?
C1AA C2AA C05V 120.0 . . ?
C1AA C2AA H2AA 120.0 . . ?
C2AA C1AA H1AA 120.0 . . ?
C2AA C1AA C0AA 120.0 . . ?
C0AA C1AA H1AA 120.0 . . ?
C1AA C0AA H0AA 120.0 . . ?
C1AA C0AA C237 120.0 . . ?
C237 C0AA H0AA 120.0 . . ?
C0AA C237 H237 120.0 . . ?
C236 C237 C0AA 120.0 . . ?
C236 C237 H237 120.0 . . ?
C05V C236 H236 120.0 . . ?
C237 C236 C05V 120.0 . . ?
C237 C236 H236 120.0 . . ?
C182 C183 C184 120.3(5) . . ?
C182 C183 H183 119.8 . . ?
C184 C183 H183 119.8 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.6(5) . . ?
C93 C92 H92 119.7 . . ?
C218 C217 H217 120.2 . . ?
C218 C217 C216 119.5(6) . . ?
C216 C217 H217 120.2 . . ?
C95 C94 H94 120.4 . . ?
C95 C94 C93 119.2(5) . . ?
C93 C94 H94 120.4 . . ?
C217 C216 H216 119.8 . . ?
C217 C216 C215 120.3(6) . . ?
C215 C216 H216 119.8 . . ?
C220 C215 H215 119.6 . . ?
C216 C215 C220 120.7(6) . . ?
C216 C215 H215 119.6 . . ?
C92 C93 C94 120.5(6) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C1B C1A P8 125.1(5) . . ?
C1B C1A C1F 120.0 . . ?
C1F C1A P8 114.6(5) . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1A C1F H1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C196 C195 C194 123.2(3) . . ?
C196 C195 C200 120.0 . . ?
C200 C195 C194 116.7(3) . . ?
C195 C196 H196 120.0 . . ?
C197 C196 C195 120.0 . . ?
C197 C196 H196 120.0 . . ?
C196 C197 H197 120.0 . . ?
C196 C197 C198 120.0 . . ?
C198 C197 H197 120.0 . . ?
C197 C198 H198 120.0 . . ?
C199 C198 C197 120.0 . . ?
C199 C198 H198 120.0 . . ?
C198 C199 H199 120.0 . . ?
C198 C199 C200 120.0 . . ?
C200 C199 H199 120.0 . . ?
C195 C200 H200 120.0 . . ?
C199 C200 C195 120.0 . . ?
C199 C200 H200 120.0 . . ?
C1L C1G C194 121.9(4) . . ?
C1L C1G C1H 120.0 . . ?
C1H C1G C194 117.9(4) . . ?
C1G C1L H1L 120.0 . . ?
C1G C1L C1K 120.0 . . ?
C1K C1L H1L 120.0 . . ?
C1L C1K H1K 120.0 . . ?
C1J C1K C1L 120.0 . . ?
C1J C1K H1K 120.0 . . ?
C1K C1J H1J 120.0 . . ?
C1K C1J C1I 120.0 . . ?
C1I C1J H1J 120.0 . . ?
C1J C1I H1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1G C1H H1H 120.0 . . ?
C1I C1H C1G 120.0 . . ?
C1I C1H H1H 120.0 . . ?
C201 C202 C203 173.2(11) . . ?
C204 C203 C202 118.1(6) . . ?
C204 C203 C208 120.0 . . ?
C208 C203 C202 121.9(6) . . ?
C203 C204 H204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 H206 120.0 . . ?
C205 C206 C207 120.0 . . ?
C207 C206 H206 120.0 . . ?
C206 C207 H207 120.0 . . ?
C208 C207 C206 120.0 . . ?
C208 C207 H207 120.0 . . ?
C203 C208 H208 120.0 . . ?
C207 C208 C203 120.0 . . ?
C207 C208 H208 120.0 . . ?

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
Cu3 P6 C111 C112 162.0(2) . . . . ?
Cu3 P6 C111 C116 -16.3(3) . . . . ?
Cu3 P6 C105 C106 -14.5(4) . . . . ?
Cu3 P6 C105 C110 168.0(4) . . . . ?
Cu3 P6 C117 C126 -73.0(3) . . . . ?
Cu3 P6 C117 C118 100.5(2) . . . . ?
Cu3 P5 C137 C142 179.0(3) . . . . ?
Cu3 P5 C137 C138 6.1(3) . . . . ?
Cu3 P5 C143 C144 159.2(2) . . . . ?
Cu3 P5 C143 C148 -22.2(3) . . . . ?
Cu3 P5 C136 C127 -77.2(3) . . . . ?
Cu3 P5 C136 C135 91.1(3) . . . . ?
Cu3 C193 C194 C1G -126.9(15) . . . . ?
Cu1 P2 C33 C38 2.6(3) . . . . ?
Cu1 P2 C33 C34 175.9(3) . . . . ?
Cu1 P2 C39 C40 -24.3(3) . . . . ?
Cu1 P2 C39 C44 157.5(2) . . . . ?
Cu1 P2 C32 C23 -74.0(3) . . . . ?
Cu1 P2 C32 C31 98.0(2) . . . . ?
Cu1 P1 C7 C8 152.7(3) . . . . ?
Cu1 P1 C7 C12 -28.6(3) . . . . ?
Cu1 P1 C1 C6 -16.0(3) . . . . ?
Cu1 P1 C1 C2 161.6(3) . . . . ?
Cu1 P1 C13 C14 100.8(2) . . . . ?
Cu1 P1 C13 C22 -71.7(3) . . . . ?
Cu2 P3 C51 C52 -21.2(3) . . . . ?
Cu2 P3 C51 C56 158.4(2) . . . . ?
Cu2 P3 C45 C50 176.3(2) . . . . ?
Cu2 P3 C45 C46 -2.5(3) . . . . ?
Cu2 P3 C57 C66 -71.2(3) . . . . ?
Cu2 P3 C57 C58 99.9(2) . . . . ?
Cu2 P4 C83 C88 164.6(2) . . . . ?
Cu2 P4 C83 C84 -17.1(3) . . . . ?
Cu2 P4 C76 C67 -75.5(3) . . . . ?
Cu2 P4 C76 C75 94.8(3) . . . . ?
Cu2 P4 C77 C78 23.0(4) . . . . ?
Cu2 P4 C77 C82 -161.5(3) . . . . ?
Cu4 P7 C155 C160 -14.8(3) . . . . ?
Cu4 P7 C155 C156 163.0(2) . . . . ?
Cu4 P7 C161 C162 102.5(2) . . . . ?
Cu4 P7 C161 C170 -70.9(3) . . . . ?
Cu4 P7 C149 C150 -27.6(3) . . . . ?
Cu4 P7 C149 C154 148.9(3) . . . . ?
Cu4 P8 C181 C186 163.6(3) . . . . ?
Cu4 P8 C181 C182 -20.2(4) . . . . ?
Cu4 P8 C180 C179 95.5(3) . . . . ?
Cu4 P8 C180 C171 -76.0(3) . . . . ?
Cu4 P8 C187 C188 147.0(3) . . . . ?
Cu4 P8 C187 C192 -29.4(4) . . . . ?
Cu4 P8 C1A C1B -158.2(4) . . . . ?
Cu4 P8 C1A C1F 27.9(6) . . . . ?
Cu4 C193 C194 C1G 47.1(19) . . . . ?
P2 C33 C38 C37 172.3(3) . . . . ?
P2 C33 C34 C35 -174.4(4) . . . . ?
P2 C39 C44 C43 179.0(2) . . . . ?
P2 C32 C31 C30 -174.7(3) . . . . ?
P1 C7 C8 C9 179.4(3) . . . . ?
P1 C7 C12 C11 -179.0(3) . . . . ?
P1 C1 C6 C5 178.2(3) . . . . ?
P1 C1 C2 C3 -178.0(3) . . . . ?
P3 C51 C56 C55 -179.7(3) . . . . ?
P3 C45 C50 C49 -177.5(3) . . . . ?
P3 C45 C46 C47 177.8(3) . . . . ?
P6 C111 C112 C113 178.1(3) . . . . ?
P6 C111 C116 C115 -178.7(3) . . . . ?
P6 C105 C106 C107 -179.1(4) . . . . ?
P6 C105 C110 C109 179.2(5) . . . . ?
P6 C117 C118 C119 -173.3(3) . . . . ?
P5 C137 C142 C141 -172.5(3) . . . . ?
P5 C137 C138 C139 172.5(4) . . . . ?
P5 C143 C148 C147 -178.2(3) . . . . ?
P5 C136 C135 C134 -169.2(3) . . . . ?
P7 C155 C160 C159 178.2(3) . . . . ?
P7 C155 C156 C157 -179.5(3) . . . . ?
P7 C161 C162 C163 -173.9(3) . . . . ?
P7 C161 C170 C169 173.7(2) . . . . ?
P7 C161 C170 C171 -9.8(4) . . . . ?
P7 C149 C150 C151 175.8(4) . . . . ?
P7 C149 C154 C153 -174.5(3) . . . . ?
P8 C181 C186 C185 175.2(3) . . . . ?
P8 C181 C182 C183 -175.3(4) . . . . ?
P8 C180 C179 C178 -174.4(3) . . . . ?
P8 C180 C171 C170 -0.6(5) . . . . ?
P8 C180 C171 C172 176.9(3) . . . . ?
P8 C187 C188 C189 -176.3(5) . . . . ?
P8 C187 C192 C191 176.5(5) . . . . ?
P8 C1A C1B C1C -173.6(8) . . . . ?
P8 C1A C1F C1E 174.2(7) . . . . ?
P4 C83 C88 C87 178.4(3) . . . . ?
P4 C83 C84 C85 -178.7(3) . . . . ?
P4 C76 C75 C74 -173.5(3) . . . . ?
P4 C77 C82 C81 -173.1(4) . . . . ?
C90 C91 C96 C95 176.3(5) . . . . ?
C90 C91 C92 C93 -177.2(6) . . . . ?
C7 P1 C1 C6 -147.4(3) . . . . ?
C7 P1 C1 C2 30.3(3) . . . . ?
C7 P1 C13 C14 -130.8(2) . . . . ?
C7 P1 C13 C22 56.6(3) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C7 C12 C11 C10 0.0(7) . . . . ?
C137 P5 C143 C144 -70.4(3) . . . . ?
C137 P5 C143 C148 108.3(3) . . . . ?
C137 P5 C136 C127 158.0(3) . . . . ?
C137 P5 C136 C135 -33.8(3) . . . . ?
C137 C142 C141 C140 -0.7(7) . . . . ?
C137 C138 C139 C140 1.4(8) . . . . ?
C14 C15 C16 C21 2.4(5) . . . . ?
C14 C15 C16 C17 -178.2(3) . . . . ?
C33 P2 C39 C40 105.1(3) . . . . ?
C33 P2 C39 C44 -73.1(3) . . . . ?
C33 P2 C32 C23 161.4(3) . . . . ?
C33 P2 C32 C31 -26.6(3) . . . . ?
C33 C38 C37 C36 2.7(7) . . . . ?
C33 C34 C35 C36 2.5(8) . . . . ?
C15 C14 C13 P1 -174.4(2) . . . . ?
C15 C14 C13 C22 -1.6(5) . . . . ?
C15 C16 C17 C18 179.9(3) . . . . ?
C111 P6 C105 C106 -146.9(3) . . . . ?
C111 P6 C105 C110 35.7(5) . . . . ?
C111 P6 C117 C126 53.8(3) . . . . ?
C111 P6 C117 C118 -132.6(3) . . . . ?
C111 C112 C113 C114 0.3(6) . . . . ?
C111 C116 C115 C114 1.1(7) . . . . ?
C40 C39 C44 C43 0.8(5) . . . . ?
C40 C41 C42 C43 0.2(6) . . . . ?
C39 P2 C33 C38 -128.9(3) . . . . ?
C39 P2 C33 C34 44.4(4) . . . . ?
C39 P2 C32 C23 54.8(3) . . . . ?
C39 P2 C32 C31 -133.2(3) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C39 C44 C43 C42 -1.2(5) . . . . ?
C23 C32 C31 C30 -2.4(5) . . . . ?
C23 C22 C13 P1 -3.0(4) . . . . ?
C23 C22 C13 C14 -175.4(3) . . . . ?
C23 C24 C29 C30 -0.1(5) . . . . ?
C23 C24 C29 C28 -178.7(3) . . . . ?
C181 P8 C180 C179 -136.1(3) . . . . ?
C181 P8 C180 C171 52.5(3) . . . . ?
C181 P8 C187 C188 16.0(4) . . . . ?
C181 P8 C187 C192 -160.3(3) . . . . ?
C181 P8 C1A C1B 63.8(6) . . . . ?
C181 P8 C1A C1F -110.1(5) . . . . ?
C181 C186 C185 C184 -0.4(6) . . . . ?
C181 C182 C183 C184 0.0(9) . . . . ?
C32 P2 C33 C38 121.8(3) . . . . ?
C32 P2 C33 C34 -64.9(4) . . . . ?
C32 P2 C39 C40 -145.8(2) . . . . ?
C32 P2 C39 C44 36.0(3) . . . . ?
C32 C23 C22 C21 -107.3(3) . . . . ?
C32 C23 C22 C13 71.9(4) . . . . ?
C32 C23 C24 C25 179.1(3) . . . . ?
C32 C23 C24 C29 -1.6(5) . . . . ?
C32 C31 C30 C29 0.7(5) . . . . ?
C21 C16 C17 C18 -0.7(5) . . . . ?
C21 C22 C13 P1 176.2(2) . . . . ?
C21 C22 C13 C14 3.8(4) . . . . ?
C193 C194 C1G C1L -61.7(18) . . . . ?
C193 C194 C1G C1H 123.2(16) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C16 C21 C22 C23 176.3(3) . . . . ?
C16 C21 C22 C13 -3.0(4) . . . . ?
C16 C21 C20 C19 0.7(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C25 C24 C29 C30 179.2(3) . . . . ?
C25 C24 C29 C28 0.6(5) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C144 C143 C148 C147 0.5(5) . . . . ?
C144 C145 C146 C147 -1.1(6) . . . . ?
C44 C43 C42 C41 0.7(5) . . . . ?
C1 P1 C7 C8 -77.5(3) . . . . ?
C1 P1 C7 C12 101.2(3) . . . . ?
C1 P1 C13 C14 -23.9(3) . . . . ?
C1 P1 C13 C22 163.6(3) . . . . ?
C1 C6 C5 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C83 P4 C76 C67 52.0(3) . . . . ?
C83 P4 C76 C75 -137.8(3) . . . . ?
C83 P4 C77 C78 -109.1(3) . . . . ?
C83 P4 C77 C82 66.4(4) . . . . ?
C83 C88 C87 C86 -0.1(5) . . . . ?
C83 C84 C85 C86 0.3(6) . . . . ?
C155 P7 C161 C162 -128.9(3) . . . . ?
C155 P7 C161 C170 57.7(3) . . . . ?
C155 P7 C149 C150 -160.9(3) . . . . ?
C155 P7 C149 C154 15.7(3) . . . . ?
C155 C160 C159 C158 0.6(6) . . . . ?
C155 C156 C157 C158 2.2(6) . . . . ?
C22 C23 C32 P2 -7.4(4) . . . . ?
C22 C23 C32 C31 -179.2(3) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C22 C23 C24 C29 -179.6(3) . . . . ?
C22 C21 C16 C15 -0.1(5) . . . . ?
C22 C21 C16 C17 -179.5(3) . . . . ?
C22 C21 C20 C19 -180.0(3) . . . . ?
C52 C51 C56 C55 -0.1(5) . . . . ?
C51 P3 C45 C50 44.7(3) . . . . ?
C51 P3 C45 C46 -134.1(3) . . . . ?
C51 P3 C57 C66 56.0(3) . . . . ?
C51 P3 C57 C58 -132.9(3) . . . . ?
C51 C52 C53 C54 -0.9(7) . . . . ?
C51 C56 C55 C54 0.1(5) . . . . ?
C45 P3 C51 C52 110.0(3) . . . . ?
C45 P3 C51 C56 -70.4(3) . . . . ?
C45 P3 C57 C66 163.6(3) . . . . ?
C45 P3 C57 C58 -25.4(3) . . . . ?
C112 C111 C116 C115 2.9(6) . . . . ?
C13 P1 C7 C8 30.1(3) . . . . ?
C13 P1 C7 C12 -151.2(3) . . . . ?
C13 P1 C1 C6 104.3(3) . . . . ?
C13 P1 C1 C2 -78.0(3) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C98 C99 C104 C103 -176.7(4) . . . . ?
C98 C99 C100 C101 175.3(4) . . . . ?
C160 C155 C156 C157 -1.7(5) . . . . ?
C160 C159 C158 C157 -0.1(6) . . . . ?
C161 P7 C155 C160 -135.9(3) . . . . ?
C161 P7 C155 C156 41.9(3) . . . . ?
C161 P7 C149 C150 91.5(3) . . . . ?
C161 P7 C149 C154 -92.0(3) . . . . ?
C161 C162 C163 C164 0.5(6) . . . . ?
C161 C170 C171 C172 -104.2(4) . . . . ?
C161 C170 C171 C180 73.4(4) . . . . ?
C88 C83 C84 C85 -0.3(6) . . . . ?
C88 C87 C86 C85 0.1(6) . . . . ?
C149 P7 C155 C160 115.4(3) . . . . ?
C149 P7 C155 C156 -66.8(3) . . . . ?
C149 P7 C161 C162 -21.0(3) . . . . ?
C149 P7 C161 C170 165.7(3) . . . . ?
C149 C150 C151 C152 -1.6(8) . . . . ?
C127 C126 C117 P6 -1.8(4) . . . . ?
C127 C126 C117 C118 -175.3(3) . . . . ?
C127 C136 C135 C134 -0.4(5) . . . . ?
C127 C128 C129 C130 176.4(3) . . . . ?
C127 C128 C133 C134 3.7(5) . . . . ?
C127 C128 C133 C132 -174.8(3) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C12 C11 C10 C9 -0.1(7) . . . . ?
C125 C120 C121 C122 -1.4(5) . . . . ?
C125 C120 C119 C118 0.3(5) . . . . ?
C125 C124 C123 C122 -0.7(6) . . . . ?
C125 C126 C117 P6 175.8(2) . . . . ?
C125 C126 C117 C118 2.3(4) . . . . ?
C105 P6 C111 C112 -66.3(3) . . . . ?
C105 P6 C111 C116 115.4(3) . . . . ?
C105 P6 C117 C126 161.7(3) . . . . ?
C105 P6 C117 C118 -24.8(3) . . . . ?
C105 C106 C107 C108 -2.1(8) . . . . ?
C105 C110 C109 C108 1.6(10) . . . . ?
C186 C181 C182 C183 1.1(7) . . . . ?
C186 C185 C184 C183 1.5(7) . . . . ?
C24 C23 C32 P2 174.7(2) . . . . ?
C24 C23 C32 C31 2.8(5) . . . . ?
C24 C23 C22 C21 70.7(4) . . . . ?
C24 C23 C22 C13 -110.1(3) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C24 C29 C28 C27 0.1(6) . . . . ?
C152 C153 C154 C149 -0.6(7) . . . . ?
C66 C67 C76 P4 -3.3(5) . . . . ?
C66 C67 C76 C75 -173.4(3) . . . . ?
C66 C67 C68 C69 -4.4(5) . . . . ?
C66 C67 C68 C73 174.6(3) . . . . ?
C66 C65 C60 C59 2.4(5) . . . . ?
C66 C65 C60 C61 -177.9(3) . . . . ?
C120 C125 C124 C123 -1.3(5) . . . . ?
C120 C125 C126 C127 173.9(3) . . . . ?
C120 C125 C126 C117 -3.8(5) . . . . ?
C120 C121 C122 C123 -0.6(6) . . . . ?
C142 C137 C138 C139 -0.8(7) . . . . ?
C124 C125 C120 C121 2.3(5) . . . . ?
C124 C125 C120 C119 -179.1(3) . . . . ?
C124 C125 C126 C127 -4.5(5) . . . . ?
C124 C125 C126 C117 177.9(3) . . . . ?
C124 C123 C122 C121 1.7(6) . . . . ?
C162 C161 C170 C169 0.4(5) . . . . ?
C162 C161 C170 C171 177.0(3) . . . . ?
C41 C40 C39 P2 -178.3(3) . . . . ?
C41 C40 C39 C44 0.1(5) . . . . ?
C143 P5 C137 C142 47.5(4) . . . . ?
C143 P5 C137 C138 -125.4(3) . . . . ?
C143 P5 C136 C127 50.4(3) . . . . ?
C143 P5 C136 C135 -141.3(3) . . . . ?
C143 C144 C145 C146 0.6(5) . . . . ?
C143 C148 C147 C146 -1.0(6) . . . . ?
C169 C170 C171 C172 72.4(4) . . . . ?
C169 C170 C171 C180 -110.0(4) . . . . ?
C169 C168 C167 C166 1.4(6) . . . . ?
C169 C164 C163 C162 -0.7(5) . . . . ?
C169 C164 C165 C166 1.7(5) . . . . ?
C150 C149 C154 C153 2.0(6) . . . . ?
C58 C59 C60 C65 0.1(5) . . . . ?
C58 C59 C60 C61 -179.5(4) . . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
C6 C5 C4 C3 1.0(7) . . . . ?
C67 C66 C57 P3 -7.4(4) . . . . ?
C67 C66 C57 C58 -178.3(3) . . . . ?
C67 C66 C65 C64 -2.0(5) . . . . ?
C67 C66 C65 C60 177.2(3) . . . . ?
C67 C76 C75 C74 -2.9(5) . . . . ?
C67 C68 C73 C74 0.5(6) . . . . ?
C67 C68 C73 C72 -178.2(4) . . . . ?
C194 C195 C196 C197 175.7(5) . . . . ?
C194 C195 C200 C199 -175.9(5) . . . . ?
C194 C1G C1L C1K -175.0(6) . . . . ?
C194 C1G C1H C1I 175.2(5) . . . . ?
C47 C48 C49 C50 0.1(6) . . . . ?
C126 C127 C136 P5 -5.4(4) . . . . ?
C126 C127 C136 C135 -173.4(3) . . . . ?
C126 C127 C128 C129 -6.7(5) . . . . ?
C126 C127 C128 C133 171.7(3) . . . . ?
C126 C125 C120 C121 -176.1(3) . . . . ?
C126 C125 C120 C119 2.5(5) . . . . ?
C126 C125 C124 C123 177.1(3) . . . . ?
C126 C117 C118 C119 0.5(5) . . . . ?
C117 P6 C111 C112 40.9(3) . . . . ?
C117 P6 C111 C116 -137.4(3) . . . . ?
C117 P6 C105 C106 105.6(3) . . . . ?
C117 P6 C105 C110 -71.9(5) . . . . ?
C117 C118 C119 C120 -1.8(5) . . . . ?
C48 C47 C46 C45 0.4(6) . . . . ?
C48 C49 C50 C45 -0.8(5) . . . . ?
C91 C96 C95 C94 2.0(9) . . . . ?
C91 C92 C93 C94 -0.1(11) . . . . ?
C153 C152 C151 C150 3.0(8) . . . . ?
C76 P4 C83 C88 45.2(3) . . . . ?
C76 P4 C83 C84 -136.5(3) . . . . ?
C76 P4 C77 C78 140.8(3) . . . . ?
C76 P4 C77 C82 -43.6(4) . . . . ?
C76 C67 C68 C69 176.6(3) . . . . ?
C76 C67 C68 C73 -4.4(5) . . . . ?
C76 C75 C74 C73 -1.1(6) . . . . ?
C136 P5 C137 C142 -63.8(4) . . . . ?
C136 P5 C137 C138 123.3(3) . . . . ?
C136 P5 C143 C144 39.8(3) . . . . ?
C136 P5 C143 C148 -141.6(3) . . . . ?
C136 C127 C126 C125 -106.9(4) . . . . ?
C136 C127 C126 C117 70.8(4) . . . . ?
C136 C127 C128 C129 175.1(3) . . . . ?
C136 C127 C128 C133 -6.4(5) . . . . ?
C136 C135 C134 C133 -2.4(6) . . . . ?
C20 C21 C16 C15 179.2(3) . . . . ?
C20 C21 C16 C17 -0.2(5) . . . . ?
C20 C21 C22 C23 -3.0(4) . . . . ?
C20 C21 C22 C13 177.7(3) . . . . ?
C20 C19 C18 C17 -0.5(5) . . . . ?
C38 C33 C34 C35 -1.1(7) . . . . ?
C128 C127 C126 C125 75.0(4) . . . . ?
C128 C127 C126 C117 -107.4(4) . . . . ?
C128 C127 C136 P5 172.8(2) . . . . ?
C128 C127 C136 C135 4.8(5) . . . . ?
C128 C129 C130 C131 -0.5(6) . . . . ?
C128 C133 C132 C131 -3.0(6) . . . . ?
C106 C105 C110 C109 1.7(8) . . . . ?
C106 C107 C108 C109 5.3(9) . . . . ?
C170 C161 C162 C163 -0.4(5) . . . . ?
C170 C169 C168 C167 178.8(3) . . . . ?
C170 C169 C164 C163 0.8(5) . . . . ?
C170 C169 C164 C165 179.7(3) . . . . ?
C135 C134 C133 C128 0.7(6) . . . . ?
C135 C134 C133 C132 179.1(4) . . . . ?
C87 C86 C85 C84 -0.2(7) . . . . ?
C53 C52 C51 P3 -179.9(3) . . . . ?
C53 C52 C51 C56 0.5(6) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C57 P3 C51 C52 -141.9(3) . . . . ?
C57 P3 C51 C56 37.6(3) . . . . ?
C57 P3 C45 C50 -64.9(3) . . . . ?
C57 P3 C45 C46 116.3(3) . . . . ?
C57 C66 C67 C76 74.0(4) . . . . ?
C57 C66 C67 C68 -105.0(4) . . . . ?
C57 C66 C65 C64 176.8(3) . . . . ?
C57 C66 C65 C60 -4.0(5) . . . . ?
C57 C58 C59 C60 -1.1(5) . . . . ?
C26 C25 C24 C23 178.1(3) . . . . ?
C26 C25 C24 C29 -1.2(5) . . . . ?
C63 C64 C65 C66 178.1(4) . . . . ?
C63 C64 C65 C60 -1.1(5) . . . . ?
C63 C62 C61 C60 -0.7(6) . . . . ?
C69 C68 C73 C74 179.5(4) . . . . ?
C69 C68 C73 C72 0.8(6) . . . . ?
C69 C70 C71 C72 1.6(7) . . . . ?
C172 C173 C174 C175 -1.6(7) . . . . ?
C172 C177 C178 C179 2.8(6) . . . . ?
C172 C177 C176 C175 -1.5(7) . . . . ?
C68 C67 C76 P4 175.7(3) . . . . ?
C68 C67 C76 C75 5.6(5) . . . . ?
C68 C69 C70 C71 -1.8(6) . . . . ?
C68 C73 C74 C75 2.3(6) . . . . ?
C68 C73 C72 C71 -1.0(6) . . . . ?
C129 C128 C133 C134 -177.8(3) . . . . ?
C129 C128 C133 C132 3.8(5) . . . . ?
C99 C104 C103 C102 0.1(6) . . . . ?
C99 C100 C101 C102 2.6(6) . . . . ?
C180 P8 C181 C186 43.4(3) . . . . ?
C180 P8 C181 C182 -140.4(3) . . . . ?
C180 P8 C187 C188 -94.3(3) . . . . ?
C180 P8 C187 C192 89.3(3) . . . . ?
C180 P8 C1A C1B -43.7(6) . . . . ?
C180 P8 C1A C1F 142.4(5) . . . . ?
C180 C179 C178 C177 -1.6(6) . . . . ?
C173 C172 C171 C170 -5.6(5) . . . . ?
C173 C172 C171 C180 176.7(3) . . . . ?
C173 C172 C177 C178 179.1(4) . . . . ?
C173 C172 C177 C176 0.4(6) . . . . ?
C173 C174 C175 C176 0.4(7) . . . . ?
C134 C133 C132 C131 178.6(4) . . . . ?
C113 C114 C115 C116 -4.5(7) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C156 C155 C160 C159 0.3(5) . . . . ?
C156 C157 C158 C159 -1.3(6) . . . . ?
C64 C63 C62 C61 0.9(7) . . . . ?
C64 C65 C60 C59 -178.3(3) . . . . ?
C64 C65 C60 C61 1.3(5) . . . . ?
C179 C180 C171 C170 -171.8(3) . . . . ?
C179 C180 C171 C172 5.7(5) . . . . ?
C171 C172 C173 C174 179.9(4) . . . . ?
C171 C172 C177 C178 0.3(5) . . . . ?
C171 C172 C177 C176 -178.4(4) . . . . ?
C171 C180 C179 C178 -2.7(5) . . . . ?
C62 C63 C64 C65 0.0(6) . . . . ?
C62 C61 C60 C59 179.2(4) . . . . ?
C62 C61 C60 C65 -0.4(6) . . . . ?
C50 C45 C46 C47 -1.0(5) . . . . ?
C168 C169 C170 C161 -179.3(3) . . . . ?
C168 C169 C170 C171 4.0(5) . . . . ?
C168 C169 C164 C163 179.5(3) . . . . ?
C168 C169 C164 C165 -1.6(5) . . . . ?
C168 C167 C166 C165 -1.2(6) . . . . ?
C133 C128 C129 C130 -2.1(5) . . . . ?
C133 C132 C131 C130 0.4(6) . . . . ?
C46 C45 C50 C49 1.2(5) . . . . ?
C46 C47 C48 C49 0.1(6) . . . . ?
C164 C169 C170 C161 -0.7(5) . . . . ?
C164 C169 C170 C171 -177.3(3) . . . . ?
C164 C169 C168 C167 0.1(5) . . . . ?
C164 C165 C166 C167 -0.3(6) . . . . ?
C78 C77 C82 C81 2.4(6) . . . . ?
C145 C144 C143 P5 178.3(3) . . . . ?
C145 C144 C143 C148 -0.3(5) . . . . ?
C145 C146 C147 C148 1.3(6) . . . . ?
C31 C30 C29 C24 0.6(5) . . . . ?
C31 C30 C29 C28 179.2(4) . . . . ?
C55 C54 C53 C52 0.9(7) . . . . ?
C121 C120 C119 C118 178.9(3) . . . . ?
C132 C131 C130 C129 1.4(6) . . . . ?
C119 C120 C121 C122 -179.9(3) . . . . ?
C77 P4 C83 C88 -63.8(3) . . . . ?
C77 P4 C83 C84 114.4(3) . . . . ?
C77 P4 C76 C67 159.0(3) . . . . ?
C77 P4 C76 C75 -30.7(3) . . . . ?
C77 C78 C79 C80 1.4(7) . . . . ?
C77 C82 C81 C80 -0.6(7) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C141 C140 C139 C138 -1.7(7) . . . . ?
C116 C111 C112 C113 -3.6(5) . . . . ?
C84 C83 C88 C87 0.2(5) . . . . ?
C151 C152 C153 C154 -1.9(7) . . . . ?
C5 C4 C3 C2 -1.0(7) . . . . ?
C107 C108 C109 C110 -5.1(10) . . . . ?
C59 C58 C57 P3 -171.8(3) . . . . ?
C59 C58 C57 C66 -0.5(5) . . . . ?
C30 C29 C28 C27 -178.5(4) . . . . ?
C73 C72 C71 C70 -0.2(7) . . . . ?
C65 C66 C67 C76 -107.3(4) . . . . ?
C65 C66 C67 C68 73.7(4) . . . . ?
C65 C66 C57 P3 173.9(2) . . . . ?
C65 C66 C57 C58 3.0(5) . . . . ?
C82 C81 C80 C79 -0.8(8) . . . . ?
C81 C80 C79 C78 0.4(7) . . . . ?
C104 C99 C100 C101 -3.8(6) . . . . ?
C104 C103 C102 C101 -1.3(7) . . . . ?
C163 C164 C165 C166 -179.4(4) . . . . ?
C177 C172 C173 C174 1.1(6) . . . . ?
C177 C172 C171 C170 173.2(3) . . . . ?
C177 C172 C171 C180 -4.5(5) . . . . ?
C100 C99 C104 C103 2.4(6) . . . . ?
C100 C101 C102 C103 0.0(7) . . . . ?
C138 C137 C142 C141 0.4(6) . . . . ?
C185 C184 C183 C182 -1.3(9) . . . . ?
C74 C73 C72 C71 -179.7(4) . . . . ?
C178 C177 C176 C175 179.8(4) . . . . ?
C154 C149 C150 C151 -0.9(7) . . . . ?
C29 C28 C27 C26 -0.2(7) . . . . ?
C182 C181 C186 C185 -0.9(6) . . . . ?
C187 P8 C181 C186 -68.4(4) . . . . ?
C187 P8 C181 C182 107.8(4) . . . . ?
C187 P8 C180 C179 -28.4(3) . . . . ?
C187 P8 C180 C171 160.1(3) . . . . ?
C187 C188 C189 C190 0.0 . . . . ?
C188 C187 C192 C191 0.0 . . . . ?
C188 C189 C190 C191 0.0 . . . . ?
C189 C190 C191 C192 0.0 . . . . ?
C190 C191 C192 C187 0.0 . . . . ?
C192 C187 C188 C189 0.0 . . . . ?
C214 C209 C210 C211 0.8(8) . . . . ?
C214 C213 C212 C211 1.8(7) . . . . ?
C37 C36 C35 C34 -1.2(7) . . . . ?
C34 C33 C38 C37 -1.4(6) . . . . ?
C96 C91 C92 C93 7.1(9) . . . . ?
C96 C95 C94 C93 5.3(10) . . . . ?
C04V C05V C2AA C1AA 179.1(5) . . . . ?
C04V C05V C236 C237 -179.1(5) . . . . ?
C115 C114 C113 C112 3.8(6) . . . . ?
C219 C218 C217 C216 1.2(9) . . . . ?
C219 C220 C215 C216 1.0(9) . . . . ?
C110 C105 C106 C107 -1.4(7) . . . . ?
C79 C78 C77 P4 173.0(3) . . . . ?
C79 C78 C77 C82 -2.7(6) . . . . ?
C70 C69 C68 C67 179.6(4) . . . . ?
C70 C69 C68 C73 0.6(6) . . . . ?
C174 C175 C176 C177 1.1(7) . . . . ?
C72 C73 C74 C75 -179.0(4) . . . . ?
C35 C36 C37 C38 -1.4(7) . . . . ?
C165 C164 C163 C162 -179.6(4) . . . . ?
C176 C177 C178 C179 -178.5(4) . . . . ?
C139 C140 C141 C142 1.3(7) . . . . ?
C218 C219 C220 C215 0.2(8) . . . . ?
C218 C217 C216 C215 0.1(9) . . . . ?
C220 C219 C218 C217 -1.3(9) . . . . ?
C209 C214 C213 C212 -1.0(7) . . . . ?
C95 C94 C93 C92 -6.2(11) . . . . ?
C213 C214 C209 C210 -0.3(8) . . . . ?
C210 C211 C212 C213 -1.3(8) . . . . ?
C212 C211 C210 C209 0.0(8) . . . . ?
C05V C2AA C1AA C0AA 0.0 . . . . ?
C2AA C05V C236 C237 0.0 . . . . ?
C2AA C1AA C0AA C237 0.0 . . . . ?
C1AA C0AA C237 C236 0.0 . . . . ?
C0AA C237 C236 C05V 0.0 . . . . ?
C236 C05V C2AA C1AA 0.0 . . . . ?
C92 C91 C96 C95 -8.1(8) . . . . ?
C217 C216 C215 C220 -1.2(9) . . . . ?
C1A P8 C181 C186 -57.4(4) . . . . ?
C1A P8 C181 C182 118.8(4) . . . . ?
C1A P8 C180 C179 -30.5(4) . . . . ?
C1A P8 C180 C171 158.0(4) . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1A C1F C1E 0.0 . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1C C1D C1E C1F 0.0 . . . . ?
C1D C1E C1F C1A 0.0 . . . . ?
C1F C1A C1B C1C 0.0 . . . . ?
C195 C196 C197 C198 0.0 . . . . ?
C196 C195 C200 C199 0.0 . . . . ?
C196 C197 C198 C199 0.0 . . . . ?
C197 C198 C199 C200 0.0 . . . . ?
C198 C199 C200 C195 0.0 . . . . ?
C200 C195 C196 C197 0.0 . . . . ?
C1G C1L C1K C1J 0.0 . . . . ?
C1L C1G C1H C1I 0.0 . . . . ?
C1L C1K C1J C1I 0.0 . . . . ?
C1K C1J C1I C1H 0.0 . . . . ?
C1J C1I C1H C1G 0.0 . . . . ?
C1H C1G C1L C1K 0.0 . . . . ?
C202 C203 C204 C205 -178.4(8) . . . . ?
C202 C203 C208 C207 178.3(8) . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C203 C208 C207 0.0 . . . . ?
C204 C205 C206 C207 0.0 . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C203 0.0 . . . . ?
C208 C203 C204 C205 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 112 electrons were 
found in a volume of 726Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2[C6H12] per formula unit 
which account for 96 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.067 0.257 0.803 326.5 50.9 '1 C6H12'
2 0.067 0.757 0.197 326.5 51.4 '1 C6H12'
3 0.324 0.869 0.699 24.8 2.6 ?
4 0.356 0.995 0.541 12.2 2.1 ?
5 0.644 0.495 0.459 12.2 1.9 ?
6 0.676 0.369 0.301 24.8 2.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


# start Validation Reply Form
_vrf_PLAT987_ba145b_final_a      
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Unequal mix of enantiomeric cells
;
# end Validation Reply Form
