# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_140210a
_database_code_depnum_ccdc_archive 'CCDC 2043666'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C63 H66 Cu3 N9)'
_chemical_formula_sum            'C252 H264 Cu12 N36'
_chemical_formula_weight         4559.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu I'
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      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                   9.7333(10)
_cell_length_b                   27.941(2)
_cell_length_c                   42.675(4)
_cell_angle_alpha                75.096(7)
_cell_angle_beta                 83.457(7)
_cell_angle_gamma                84.935(7)
_cell_volume                     11121.5(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      17.3570
_cell_measurement_theta_min      3.8630
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3024
_diffrn_reflns_av_unetI/netI     0.9050
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            72260
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.063
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.1402 -131.0000  -79.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   68.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.3745   38.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00   18.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.3745  -57.0000    0.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0059536000
_diffrn_orient_matrix_UB_12      0.0190208000
_diffrn_orient_matrix_UB_13      -0.0145198000
_diffrn_orient_matrix_UB_21      0.0037900000
_diffrn_orient_matrix_UB_22      -0.0181696000
_diffrn_orient_matrix_UB_23      -0.0090623000
_diffrn_orient_matrix_UB_31      -0.0731504000
_diffrn_orient_matrix_UB_32      -0.0008652000
_diffrn_orient_matrix_UB_33      0.0023574000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5062
_reflns_number_total             43243
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         43243
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.5885
_refine_ls_R_factor_gt           0.1609
_refine_ls_restrained_S_all      0.948
_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)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.4138
_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
 C36-C37
 1.3 with sigma of 0.02
 C246-C247
 1.3 with sigma of 0.02
 C142-C141
 1.3 with sigma of 0.02
 C30-N18
 1.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C04T(H04A,H04B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C49(H49A,H49B),
 C50(H50A,H50B), C61(H61A,H61B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
  C72(H72A,H72B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,
 H93B), C111(H11D,H11E), C112(H11F,H11G), C113(H11H,H11I), C114(H11J,H11K),
 C195(H19G,H19H), C196(H19I,H19J), C197(H19K,H19L), C198(H19M,H19N), C216(H21G,
 H21H), C217(H21I,H21J), C218(H21K,H21L), C219(H21M,H21N), C237(H23G,H23H),
 C238(H23I,H23J), C239(H23K,H23L), C240(H24A,H24B), C132(H13D,H13E), C133(H13F,
 H13G), C134(H13H,H13I), C135(H13J,H13K), C153(H15D,H15E), C154(H15F,H15G),
 C155(H15H,H15I), C156(H15J,H15K), C174(H17D,H17E), C175(H17F,H17G), C176(H17H,
 H17I), C177(H17J,H17K)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C15(H15), C14(H14), C18(H18), C21(H21), C20(H20),
 C19(H19), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C38(H38), C39(H39),
  C40(H40), C52(H52), C53(H53), C54(H54), C55(H55), C58(H58), C59(H59),
 C60(H60), C62(H62), C74(H74), C75(H75), C76(H76), C77(H77), C84(H84), C83(H83),
  C82(H82), C81(H81), C97(H97), C96(H96), C95(H95), C98(H98), C104(H104),
 C103(H103), C102(H102), C101(H101), C115(H115), C116(H116), C117(H117),
 C118(H118), C122(H122), C123(H123), C124(H124), C125(H125), C199(H199),
 C200(H200), C201(H201), C202(H202), C206(H206), C207(H207), C208(H208),
 C209(H209), C221(H221), C224(H224), C223(H223), C222(H222), C227(H227),
 C228(H228), C229(H229), C230(H230), C242(H242), C243(H243), C244(H244),
 C245(H245), C248(H248), C249(H249), C250(H250), C251(H251), C138(H138),
 C137(H137), C140(H140), C139(H139), C145(H145), C144(H144), C143(H143),
 C146(H146), C158(H158), C159(H159), C160(H160), C161(H161), C166(H166),
 C167(H167), C164(H164), C165(H165), C182(H182), C181(H181), C180(H180),
 C179(H179), C186(H186), C187(H187), C188(H188), C189(H189)
3.c Fitted pentagon refined as free rotating group:
 N12(C23,C24,C25,N11), C4(N13,N14,C2,C3), N1(N2,C107,C108,C109), N4(C88,C87,
 C86,N3), N5(N6,C65,C66,C67), N33(C212,C213,C214,N32), C233(N30,N31,C235,C234),
 N21(N22,C151,C150,C149), N23(N24,C170,C171,C172), C130(C129,C128,N19,N20)
3.d Fitted hexagon refined as free rotating group:
 C12(C11,C10,C15,C14,C13), C18(C17,C16,C21,C20,C19), C31(C32,C33,C34,C35,C36),
 C41(C42,C37,C38,C39,C40), C51(C52,C53,C54,C55,C56), C57(C58,C59,C60,C62,C63),
 C74(C75,C76,C77,C78,C73), C79(C84,C83,C82,C81,C80), C97(C96,C95,C94,C99,C98),
 C105(C104,C103,C102,C101,C100), C119(C120,C115,C116,C117,C118), C126(C121,C122,
 C123,C124,C125), C204(C199,C200,C201,C202,C203), C210(C205,C206,C207,C208,
 C209), C221(C220,C225,C224,C223,C222), C227(C228,C229,C230,C226,C231),
 C241(C242,C243,C244,C245,C246), C247(C248,C249,C250,C251,C252), C138(C137,C136,
 C141,C140,C139), C145(C144,C143,C142,C147,C146), C162(C157,C158,C159,C160,
 C161), C166(C167,C168,C163,C164,C165), C178(C183,C182,C181,C180,C179),
 C185(C186,C187,C188,C189,C184)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C),
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C106(H10A,H10B,H10C),
 C110(H11A,H11B,H11C), C190(H19A,H19B,H19C), C194(H19D,H19E,H19F), C211(H21A,
 H21B,H21C), C215(H21D,H21E,H21F), C232(H23A,H23B,H23C), C236(H23D,H23E,H23F),
 C127(H12A,H12B,H12C), C131(H13A,H13B,H13C), C148(H14A,H14B,H14C), C152(H15A,
 H15B,H15C), C169(H16A,H16B,H16C), C173(H17A,H17B,H17C)
;
_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 0.1536(4) 0.76024(16) 0.99481(10) 0.0659(14) Uani 1 1 d . . . . .
Cu2 Cu -0.0162(4) 0.67148(14) 0.98273(10) 0.0616(13) Uani 1 1 d . . . . .
Cu3 Cu -0.0670(4) 0.70296(16) 1.04953(11) 0.0668(14) Uani 1 1 d . . . . .
N9 N -0.1499(19) 0.6384(7) 1.0138(5) 0.038(6) Uiso 1 1 d . . . . .
N10 N -0.171(2) 0.6568(9) 1.0413(7) 0.069(8) Uiso 1 1 d . . . . .
N12 N 0.1256(19) 0.7778(7) 1.0330(3) 0.064(8) Uiso 1 1 d G . . . .
C23 C 0.1834(18) 0.8104(6) 1.0479(5) 0.057(9) Uiso 1 1 d G . . . .
C24 C 0.1249(19) 0.8016(7) 1.0807(4) 0.035(7) Uiso 1 1 d G . . . .
C25 C 0.0310(17) 0.7636(7) 1.0862(4) 0.044(8) Uiso 1 1 d G . . . .
N11 N 0.0315(17) 0.7488(6) 1.0567(5) 0.056(7) Uiso 1 1 d G . . . .
N15 N 0.413(3) 0.8085(10) 0.7547(7) 0.074(9) Uiso 1 1 d . . . . .
N17 N -0.432(3) 0.4672(10) 1.1526(7) 0.068(8) Uiso 1 1 d . . . . .
N18 N 0.178(3) 1.0069(10) 1.1084(7) 0.076(9) Uiso 1 1 d D . . . .
C1 C 0.113(3) 0.6548(11) 0.9094(8) 0.069(10) Uiso 1 1 d . . . . .
H1A H 0.187280 0.629865 0.909088 0.103 Uiso 1 1 calc R U . . .
H1B H 0.084367 0.667400 0.887843 0.103 Uiso 1 1 calc R U . . .
H1C H 0.036356 0.640588 0.923948 0.103 Uiso 1 1 calc R U . . .
C4 C 0.274(2) 0.7587(7) 0.9278(6) 0.071(10) Uiso 1 1 d G . . . .
N13 N 0.182(2) 0.7419(7) 0.9560(4) 0.063(8) Uiso 1 1 d G . . . .
N14 N 0.1112(18) 0.7023(7) 0.9514(4) 0.071(8) Uiso 1 1 d G . . . .
C2 C 0.160(2) 0.6946(7) 0.9203(5) 0.036(7) Uiso 1 1 d G . . . .
C3 C 0.261(2) 0.7295(8) 0.9057(4) 0.079(11) Uiso 1 1 d G . . . .
C04T C -0.509(3) 0.4659(13) 1.1260(8) 0.072(10) Uiso 1 1 d . . . . .
H04A H -0.570419 0.495549 1.121281 0.086 Uiso 1 1 calc R U . . .
H04B H -0.565939 0.437531 1.132738 0.086 Uiso 1 1 calc R U . . .
C5 C 0.359(3) 0.8015(13) 0.9257(9) 0.093(13) Uiso 1 1 d . . . . .
H5A H 0.325582 0.817463 0.942729 0.140 Uiso 1 1 calc R U . . .
H5B H 0.353221 0.824773 0.904928 0.140 Uiso 1 1 calc R U . . .
H5C H 0.454263 0.789735 0.928106 0.140 Uiso 1 1 calc R U . . .
C6 C 0.339(2) 0.7360(8) 0.8745(5) 0.017(5) Uiso 1 1 d . . . . .
H6A H 0.356538 0.703458 0.870109 0.021 Uiso 1 1 calc R U . . .
H6B H 0.428604 0.747247 0.876473 0.021 Uiso 1 1 calc R U . . .
C7 C 0.284(3) 0.7696(10) 0.8454(7) 0.042(8) Uiso 1 1 d . . . . .
H7A H 0.263535 0.802163 0.849554 0.050 Uiso 1 1 calc R U . . .
H7B H 0.198266 0.757574 0.842038 0.050 Uiso 1 1 calc R U . . .
C8 C 0.382(3) 0.7750(10) 0.8142(7) 0.044(8) Uiso 1 1 d . . . . .
H8A H 0.466473 0.788343 0.817520 0.053 Uiso 1 1 calc R U . . .
H8B H 0.406823 0.742071 0.810984 0.053 Uiso 1 1 calc R U . . .
C9 C 0.331(3) 0.8055(10) 0.7849(7) 0.049(8) Uiso 1 1 d . . . . .
H9A H 0.242055 0.793974 0.783002 0.058 Uiso 1 1 calc R U . . .
H9B H 0.314166 0.838981 0.787695 0.058 Uiso 1 1 calc R U . . .
C12 C 0.435(3) 0.7713(9) 0.7379(6) 0.110(14) Uiso 1 1 d G . . . .
C11 C 0.365(2) 0.7280(10) 0.7437(6) 0.102(13) Uiso 1 1 d G . . . .
H11 H 0.295672 0.720959 0.760678 0.122 Uiso 1 1 calc R U . . .
C10 C 0.400(3) 0.6953(8) 0.7240(7) 0.120(15) Uiso 1 1 d G . . . .
H10 H 0.354033 0.666369 0.727812 0.144 Uiso 1 1 calc R U . . .
C15 C 0.505(3) 0.7059(8) 0.6986(6) 0.111(14) Uiso 1 1 d G . . . .
H15 H 0.528146 0.684011 0.685385 0.134 Uiso 1 1 calc R U . . .
C14 C 0.574(2) 0.7492(9) 0.6928(5) 0.075(10) Uiso 1 1 d G . . . .
H14 H 0.643898 0.756243 0.675822 0.090 Uiso 1 1 calc R U . . .
C13 C 0.539(2) 0.7819(7) 0.7125(6) 0.070(10) Uiso 1 1 d G . . . .
C18 C 0.523(2) 0.8869(10) 0.7484(5) 0.102(14) Uiso 1 1 d G . . . .
H18 H 0.468876 0.896064 0.765605 0.122 Uiso 1 1 calc R U . . .
C17 C 0.500(2) 0.8433(9) 0.7404(6) 0.088(12) Uiso 1 1 d G . . . .
C16 C 0.581(3) 0.8296(8) 0.7147(7) 0.093(13) Uiso 1 1 d G . . . .
C21 C 0.685(2) 0.8596(10) 0.6970(5) 0.118(15) Uiso 1 1 d G . . . .
H21 H 0.738666 0.850424 0.679863 0.142 Uiso 1 1 calc R U . . .
C20 C 0.707(2) 0.9032(9) 0.7051(6) 0.095(12) Uiso 1 1 d G . . . .
H20 H 0.776228 0.923277 0.693265 0.114 Uiso 1 1 calc R U . . .
C19 C 0.626(3) 0.9169(8) 0.7308(7) 0.109(14) Uiso 1 1 d G . . . .
H19 H 0.641334 0.946098 0.736135 0.131 Uiso 1 1 calc R U . . .
C22 C 0.293(3) 0.8426(13) 1.0299(9) 0.091(12) Uiso 1 1 d . . . . .
H22A H 0.333463 0.830533 1.011565 0.136 Uiso 1 1 calc R U . . .
H22B H 0.363488 0.842297 1.044039 0.136 Uiso 1 1 calc R U . . .
H22C H 0.254450 0.875834 1.022433 0.136 Uiso 1 1 calc R U . . .
C26 C -0.052(3) 0.7422(13) 1.1149(9) 0.088(12) Uiso 1 1 d . . . . .
H26A H 0.004952 0.720460 1.130161 0.132 Uiso 1 1 calc R U . . .
H26B H -0.120957 0.723594 1.109699 0.132 Uiso 1 1 calc R U . . .
H26C H -0.096832 0.767937 1.124267 0.132 Uiso 1 1 calc R U . . .
C27 C 0.165(3) 0.8301(11) 1.1015(8) 0.057(9) Uiso 1 1 d . . . . .
H27A H 0.263654 0.833969 1.096966 0.069 Uiso 1 1 calc R U . . .
H27B H 0.148257 0.811152 1.123869 0.069 Uiso 1 1 calc R U . . .
C28 C 0.093(3) 0.8809(10) 1.0985(7) 0.045(8) Uiso 1 1 d . . . . .
H28A H 0.082770 0.895480 1.075607 0.054 Uiso 1 1 calc R U . . .
H28B H 0.000173 0.876460 1.109463 0.054 Uiso 1 1 calc R U . . .
C29 C 0.154(3) 0.9169(12) 1.1109(8) 0.070(10) Uiso 1 1 d . . . . .
H29A H 0.247634 0.920654 1.100280 0.084 Uiso 1 1 calc R U . . .
H29B H 0.162627 0.902445 1.133874 0.084 Uiso 1 1 calc R U . . .
C30 C 0.086(3) 0.9683(11) 1.1077(9) 0.078(11) Uiso 1 1 d D . . . .
H30A H 0.043243 0.978130 1.087374 0.094 Uiso 1 1 calc R U . . .
H30B H 0.012628 0.966946 1.125248 0.094 Uiso 1 1 calc R U . . .
C31 C 0.268(2) 1.0291(7) 1.0850(5) 0.055(8) Uiso 1 1 d G . . . .
C32 C 0.272(2) 1.0168(8) 1.0553(7) 0.107(14) Uiso 1 1 d G . . . .
H32 H 0.217652 0.992320 1.053222 0.128 Uiso 1 1 calc R U . . .
C33 C 0.358(3) 1.0412(11) 1.0287(5) 0.19(2) Uiso 1 1 d G . . . .
H33 H 0.360618 1.033019 1.008882 0.223 Uiso 1 1 calc R U . . .
C34 C 0.439(2) 1.0778(9) 1.0319(5) 0.117(14) Uiso 1 1 d G . . . .
H34 H 0.496695 1.094146 1.014087 0.140 Uiso 1 1 calc R U . . .
C35 C 0.435(2) 1.0901(7) 1.0615(6) 0.099(12) Uiso 1 1 d G . . . .
H35 H 0.489806 1.114574 1.063633 0.119 Uiso 1 1 calc R U . . .
C36 C 0.350(2) 1.0657(8) 1.0881(4) 0.095(12) Uiso 1 1 d DG . . . .
C41 C 0.1528(19) 1.0187(7) 1.1643(6) 0.120(14) Uiso 1 1 d G . . . .
H41 H 0.086922 0.995631 1.173415 0.144 Uiso 1 1 calc R U . . .
C42 C 0.200(2) 1.0271(8) 1.1315(5) 0.082(11) Uiso 1 1 d G . . . .
C37 C 0.298(2) 1.0616(8) 1.1179(4) 0.068(9) Uiso 1 1 d DG . . . .
C38 C 0.3498(19) 1.0877(7) 1.1372(5) 0.113(13) Uiso 1 1 d G . . . .
H38 H 0.415723 1.110735 1.128159 0.135 Uiso 1 1 calc R U . . .
C39 C 0.303(2) 1.0793(8) 1.1701(5) 0.083(10) Uiso 1 1 d G . . . .
H39 H 0.337652 1.096768 1.182990 0.100 Uiso 1 1 calc R U . . .
C40 C 0.205(2) 1.0448(8) 1.1836(4) 0.083(10) Uiso 1 1 d G . . . .
H40 H 0.173251 1.039215 1.205620 0.100 Uiso 1 1 calc R U . . .
C43 C -0.222(4) 0.5792(13) 0.9904(9) 0.089(12) Uiso 1 1 d . . . . .
H43A H -0.309664 0.582937 0.981482 0.133 Uiso 1 1 calc R U . . .
H43B H -0.196517 0.544529 0.998356 0.133 Uiso 1 1 calc R U . . .
H43C H -0.152713 0.594202 0.973858 0.133 Uiso 1 1 calc R U . . .
C44 C -0.235(3) 0.6062(12) 1.0204(8) 0.071(10) Uiso 1 1 d . . . . .
C45 C -0.305(3) 0.5953(11) 1.0489(8) 0.067(10) Uiso 1 1 d . . . . .
C46 C -0.261(2) 0.6261(9) 1.0634(6) 0.037(7) Uiso 1 1 d . . . . .
C47 C -0.316(3) 0.6324(11) 1.0973(7) 0.065(10) Uiso 1 1 d . . . . .
H47A H -0.246398 0.620156 1.112147 0.097 Uiso 1 1 calc R U . . .
H47B H -0.397422 0.614103 1.104941 0.097 Uiso 1 1 calc R U . . .
H47C H -0.338926 0.666918 1.096156 0.097 Uiso 1 1 calc R U . . .
C49 C -0.323(2) 0.5067(8) 1.0799(6) 0.024(6) Uiso 1 1 d . . . . .
H49A H -0.277480 0.515374 1.096473 0.029 Uiso 1 1 calc R U . . .
H49B H -0.253055 0.496308 1.064562 0.029 Uiso 1 1 calc R U . . .
C50 C -0.422(4) 0.4626(14) 1.0962(10) 0.105(14) Uiso 1 1 d . . . . .
H50A H -0.481758 0.459966 1.080204 0.127 Uiso 1 1 calc R U . . .
H50B H -0.363848 0.432012 1.101086 0.127 Uiso 1 1 calc R U . . .
C51 C -0.3495(18) 0.4299(7) 1.1687(5) 0.062(10) Uiso 1 1 d G . . . .
C52 C -0.3019(19) 0.3824(8) 1.1664(5) 0.053(8) Uiso 1 1 d G . . . .
H52 H -0.337332 0.368244 1.151807 0.063 Uiso 1 1 calc R U . . .
C53 C -0.201(2) 0.3562(6) 1.1859(6) 0.093(12) Uiso 1 1 d G . . . .
H53 H -0.169549 0.324454 1.184346 0.112 Uiso 1 1 calc R U . . .
C54 C -0.1485(19) 0.3774(9) 1.2077(5) 0.094(12) Uiso 1 1 d G . . . .
H54 H -0.081233 0.359879 1.220779 0.113 Uiso 1 1 calc R U . . .
C55 C -0.196(2) 0.4249(9) 1.2101(5) 0.123(15) Uiso 1 1 d G . . . .
H55 H -0.160696 0.439094 1.224670 0.147 Uiso 1 1 calc R U . . .
C56 C -0.297(2) 0.4511(6) 1.1906(6) 0.072(10) Uiso 1 1 d G . . . .
C57 C -0.3554(19) 0.5009(6) 1.1896(5) 0.052(8) Uiso 1 1 d G . . . .
C58 C -0.3458(17) 0.5376(8) 1.2057(4) 0.092(12) Uiso 1 1 d G . . . .
H58 H -0.285105 0.532658 1.221766 0.111 Uiso 1 1 calc R U . . .
C59 C -0.4271(19) 0.5817(7) 1.1980(5) 0.070(9) Uiso 1 1 d G . . . .
H59 H -0.420674 0.606296 1.208783 0.084 Uiso 1 1 calc R U . . .
C60 C -0.5178(17) 0.5891(6) 1.1740(5) 0.064(9) Uiso 1 1 d G . . . .
H60 H -0.572176 0.618661 1.168821 0.077 Uiso 1 1 calc R U . . .
C62 C -0.5274(17) 0.5524(7) 1.1579(4) 0.049(7) Uiso 1 1 d G . . . .
H62 H -0.588109 0.557391 1.141840 0.059 Uiso 1 1 calc R U . . .
C63 C -0.446(2) 0.5083(6) 1.1656(5) 0.076(11) Uiso 1 1 d G . . . .
C61 C -0.408(3) 0.5501(11) 1.0627(8) 0.063(10) Uiso 1 1 d . . . . .
H61A H -0.482175 0.559303 1.077621 0.075 Uiso 1 1 calc R U . . .
H61B H -0.447729 0.542516 1.044938 0.075 Uiso 1 1 calc R U . . .
Cu4 Cu -0.3460(4) 0.75963(16) 0.99490(10) 0.0662(14) Uani 1 1 d . . . . .
Cu5 Cu -0.5161(4) 0.67185(15) 0.98237(11) 0.0656(14) Uani 1 1 d . . . . .
Cu6 Cu -0.5686(4) 0.70306(15) 1.04945(10) 0.0585(13) Uani 1 1 d . . . . .
N1 N -0.3201(18) 0.7410(7) 0.9578(3) 0.050(7) Uiso 1 1 d G . . . .
N2 N -0.3867(16) 0.7012(6) 0.9521(4) 0.056(7) Uiso 1 1 d G . . . .
C107 C -0.3355(19) 0.6954(6) 0.9207(4) 0.058(9) Uiso 1 1 d G . . . .
C108 C -0.2372(17) 0.7315(6) 0.9070(3) 0.020(6) Uiso 1 1 d G . . . .
C109 C -0.2277(18) 0.7597(6) 0.9299(4) 0.044(8) Uiso 1 1 d G . . . .
N4 N -0.6627(15) 0.6535(5) 1.0437(4) 0.028(5) Uiso 1 1 d G . . . .
C88 C -0.7649(19) 0.6234(7) 1.0639(3) 0.067(10) Uiso 1 1 d G . . . .
C87 C -0.8056(18) 0.5912(6) 1.0462(5) 0.055(9) Uiso 1 1 d G . . . .
C86 C -0.7286(19) 0.6013(7) 1.0152(4) 0.040(7) Uiso 1 1 d G . . . .
N3 N -0.6402(16) 0.6398(6) 1.0137(3) 0.060(8) Uiso 1 1 d G . . . .
N5 N -0.4720(17) 0.7499(6) 1.0587(5) 0.065(8) Uiso 1 1 d G . . . .
N6 N -0.3811(17) 0.7761(6) 1.0328(3) 0.033(6) Uiso 1 1 d G . . . .
C65 C -0.3111(17) 0.8091(6) 1.0449(5) 0.044(8) Uiso 1 1 d G . . . .
C66 C -0.359(2) 0.8032(8) 1.0783(5) 0.084(12) Uiso 1 1 d G . . . .
C67 C -0.458(2) 0.7666(8) 1.0868(4) 0.064(10) Uiso 1 1 d G . . . .
N7 N -0.083(2) 0.8104(9) 0.7546(6) 0.057(7) Uiso 1 1 d . . . . .
N8 N -0.940(3) 0.4689(10) 1.1522(7) 0.068(8) Uiso 1 1 d . . . . .
N16 N -0.319(2) 1.0031(9) 1.1100(6) 0.060(7) Uiso 1 1 d . . . . .
C64 C -0.215(3) 0.8438(10) 1.0246(7) 0.056(9) Uiso 1 1 d . . . . .
H64A H -0.254348 0.877119 1.022497 0.084 Uiso 1 1 calc R U . . .
H64B H -0.197761 0.837362 1.003392 0.084 Uiso 1 1 calc R U . . .
H64C H -0.129443 0.840021 1.034392 0.084 Uiso 1 1 calc R U . . .
C68 C -0.548(3) 0.7404(10) 1.1181(6) 0.045(8) Uiso 1 1 d . . . . .
H68A H -0.502354 0.709127 1.127967 0.068 Uiso 1 1 calc R U . . .
H68B H -0.636842 0.734809 1.112386 0.068 Uiso 1 1 calc R U . . .
H68C H -0.560300 0.760944 1.133198 0.068 Uiso 1 1 calc R U . . .
C69 C -0.321(3) 0.8323(10) 1.1008(8) 0.055(9) Uiso 1 1 d . . . . .
H69A H -0.224358 0.839289 1.095914 0.066 Uiso 1 1 calc R U . . .
H69B H -0.333695 0.812218 1.123060 0.066 Uiso 1 1 calc R U . . .
C70 C -0.412(4) 0.8830(13) 1.0981(10) 0.095(13) Uiso 1 1 d . . . . .
H70A H -0.504838 0.876807 1.108570 0.113 Uiso 1 1 calc R U . . .
H70B H -0.418840 0.900114 1.075381 0.113 Uiso 1 1 calc R U . . .
C71 C -0.336(3) 0.9156(10) 1.1158(8) 0.055(8) Uiso 1 1 d . . . . .
H71A H -0.333900 0.899251 1.138807 0.066 Uiso 1 1 calc R U . . .
H71B H -0.240751 0.919768 1.106223 0.066 Uiso 1 1 calc R U . . .
C72 C -0.419(3) 0.9679(10) 1.1114(8) 0.055(9) Uiso 1 1 d . . . . .
H72A H -0.464417 0.976032 1.091424 0.066 Uiso 1 1 calc R U . . .
H72B H -0.488748 0.967542 1.129563 0.066 Uiso 1 1 calc R U . . .
C74 C -0.218(3) 1.0202(9) 1.0536(7) 0.107(14) Uiso 1 1 d G . . . .
H74 H -0.265472 0.996679 1.047940 0.128 Uiso 1 1 calc R U . . .
C75 C -0.122(3) 1.0475(11) 1.0310(5) 0.141(17) Uiso 1 1 d G . . . .
H75 H -0.104974 1.042367 1.010228 0.169 Uiso 1 1 calc R U . . .
C76 C -0.051(2) 1.0826(10) 1.0395(6) 0.128(15) Uiso 1 1 d G . . . .
H76 H 0.013672 1.100934 1.024433 0.153 Uiso 1 1 calc R U . . .
C77 C -0.076(2) 1.0903(8) 1.0707(7) 0.111(13) Uiso 1 1 d G . . . .
H77 H -0.028180 1.113812 1.076348 0.133 Uiso 1 1 calc R U . . .
C78 C -0.172(2) 1.0630(9) 1.0932(5) 0.066(9) Uiso 1 1 d G . . . .
C73 C -0.243(2) 1.0279(9) 1.0847(6) 0.136(18) Uiso 1 1 d G . . . .
C79 C -0.312(2) 1.0227(7) 1.1380(5) 0.062(9) Uiso 1 1 d G . . . .
C84 C -0.3715(17) 1.0078(6) 1.1699(5) 0.068(9) Uiso 1 1 d G . . . .
H84 H -0.436869 0.983966 1.175310 0.081 Uiso 1 1 calc R U . . .
C83 C -0.334(2) 1.0287(8) 1.1937(4) 0.119(13) Uiso 1 1 d G . . . .
H83 H -0.373628 1.018783 1.214984 0.143 Uiso 1 1 calc R U . . .
C82 C -0.236(2) 1.0644(7) 1.1856(5) 0.077(9) Uiso 1 1 d G . . . .
H82 H -0.210632 1.078336 1.201468 0.092 Uiso 1 1 calc R U . . .
C81 C -0.1762(18) 1.0792(6) 1.1537(6) 0.081(9) Uiso 1 1 d G . . . .
H81 H -0.110878 1.103074 1.148275 0.097 Uiso 1 1 calc R U . . .
C80 C -0.214(2) 1.0583(8) 1.1299(4) 0.094(11) Uiso 1 1 d G . . . .
C85 C -0.728(3) 0.5771(12) 0.9894(8) 0.073(11) Uiso 1 1 d . . . . .
H85A H -0.665580 0.547988 0.993304 0.110 Uiso 1 1 calc R U . . .
H85B H -0.697911 0.599293 0.969034 0.110 Uiso 1 1 calc R U . . .
H85C H -0.819594 0.567660 0.988516 0.110 Uiso 1 1 calc R U . . .
C89 C -0.803(3) 0.6322(12) 1.0957(8) 0.068(10) Uiso 1 1 d . . . . .
H89A H -0.746994 0.656720 1.098838 0.103 Uiso 1 1 calc R U . . .
H89B H -0.790017 0.601863 1.112046 0.103 Uiso 1 1 calc R U . . .
H89C H -0.899186 0.643871 1.097232 0.103 Uiso 1 1 calc R U . . .
C90 C -0.903(3) 0.5484(11) 1.0608(9) 0.070(10) Uiso 1 1 d . . . . .
H90A H -0.980016 0.560307 1.073924 0.084 Uiso 1 1 calc R U . . .
H90B H -0.940574 0.539553 1.043121 0.084 Uiso 1 1 calc R U . . .
C91 C -0.835(3) 0.5018(11) 1.0818(8) 0.059(9) Uiso 1 1 d . . . . .
H91A H -0.753617 0.491031 1.069335 0.071 Uiso 1 1 calc R U . . .
H91B H -0.803479 0.509852 1.100569 0.071 Uiso 1 1 calc R U . . .
C92 C -0.926(3) 0.4616(9) 1.0930(6) 0.042(7) Uiso 1 1 d . . . . .
H92A H -0.871914 0.430168 1.096570 0.051 Uiso 1 1 calc R U . . .
H92B H -0.987180 0.462546 1.076322 0.051 Uiso 1 1 calc R U . . .
C93 C -1.018(4) 0.4653(16) 1.1261(10) 0.108(14) Uiso 1 1 d . . . . .
H93A H -1.082097 0.494122 1.121355 0.130 Uiso 1 1 calc R U . . .
H93B H -1.071504 0.436245 1.133658 0.130 Uiso 1 1 calc R U . . .
C97 C -0.6527(18) 0.3691(7) 1.2056(5) 0.077(10) Uiso 1 1 d G . . . .
H97 H -0.588057 0.347889 1.217738 0.093 Uiso 1 1 calc R U . . .
C96 C -0.714(2) 0.3541(6) 1.1822(6) 0.085(11) Uiso 1 1 d G . . . .
H96 H -0.691137 0.322833 1.178668 0.102 Uiso 1 1 calc R U . . .
C95 C -0.811(2) 0.3859(8) 1.1642(5) 0.095(13) Uiso 1 1 d G . . . .
H95 H -0.852350 0.375845 1.148504 0.114 Uiso 1 1 calc R U . . .
C94 C -0.8459(17) 0.4327(7) 1.1695(5) 0.053(9) Uiso 1 1 d G . . . .
C99 C -0.7841(19) 0.4477(5) 1.1929(5) 0.046(8) Uiso 1 1 d G . . . .
C98 C -0.6875(18) 0.4159(7) 1.2110(4) 0.059(8) Uiso 1 1 d G . . . .
H98 H -0.646192 0.425960 1.226643 0.070 Uiso 1 1 calc R U . . .
C105 C -0.937(2) 0.5063(8) 1.1678(5) 0.053(8) Uiso 1 1 d G . . . .
C104 C -1.013(2) 0.5518(9) 1.1624(5) 0.159(19) Uiso 1 1 d G . . . .
H104 H -1.074336 0.560026 1.146438 0.191 Uiso 1 1 calc R U . . .
C103 C -0.996(2) 0.5850(6) 1.1807(6) 0.088(11) Uiso 1 1 d G . . . .
H103 H -1.046252 0.615436 1.177101 0.105 Uiso 1 1 calc R U . . .
C102 C -0.903(2) 0.5727(7) 1.2045(5) 0.121(14) Uiso 1 1 d G . . . .
H102 H -0.892049 0.594930 1.216820 0.145 Uiso 1 1 calc R U . . .
C101 C -0.8277(18) 0.5272(8) 1.2100(4) 0.059(8) Uiso 1 1 d G . . . .
H101 H -0.765928 0.519015 1.225875 0.071 Uiso 1 1 calc R U . . .
C100 C -0.845(2) 0.4940(6) 1.1916(5) 0.069(10) Uiso 1 1 d G . . . .
C106 C -0.379(3) 0.6547(10) 0.9103(7) 0.047(8) Uiso 1 1 d . . . . .
H10A H -0.346002 0.623950 0.924057 0.070 Uiso 1 1 calc R U . . .
H10B H -0.342199 0.656730 0.888167 0.070 Uiso 1 1 calc R U . . .
H10C H -0.478518 0.656112 0.911655 0.070 Uiso 1 1 calc R U . . .
C110 C -0.142(3) 0.8033(12) 0.9253(9) 0.076(11) Uiso 1 1 d . . . . .
H11A H -0.190829 0.832806 0.913936 0.114 Uiso 1 1 calc R U . . .
H11B H -0.055578 0.798119 0.912918 0.114 Uiso 1 1 calc R U . . .
H11C H -0.123701 0.806942 0.946227 0.114 Uiso 1 1 calc R U . . .
C111 C -0.151(3) 0.7358(13) 0.8737(9) 0.086(12) Uiso 1 1 d . . . . .
H11D H -0.060149 0.746959 0.874790 0.104 Uiso 1 1 calc R U . . .
H11E H -0.137119 0.703286 0.869190 0.104 Uiso 1 1 calc R U . . .
C112 C -0.219(3) 0.7710(13) 0.8465(9) 0.075(11) Uiso 1 1 d . . . . .
H11F H -0.239601 0.802800 0.851766 0.090 Uiso 1 1 calc R U . . .
H11G H -0.305413 0.758330 0.843992 0.090 Uiso 1 1 calc R U . . .
C113 C -0.122(3) 0.7781(12) 0.8135(8) 0.067(10) Uiso 1 1 d . . . . .
H11H H -0.046790 0.798258 0.814458 0.080 Uiso 1 1 calc R U . . .
H11I H -0.080964 0.745901 0.811644 0.080 Uiso 1 1 calc R U . . .
C114 C -0.194(3) 0.8021(10) 0.7834(7) 0.047(8) Uiso 1 1 d . . . . .
H11J H -0.241015 0.833516 0.785305 0.056 Uiso 1 1 calc R U . . .
H11K H -0.262354 0.780725 0.780480 0.056 Uiso 1 1 calc R U . . .
C119 C 0.037(2) 0.7888(7) 0.7138(6) 0.078(11) Uiso 1 1 d G . . . .
C120 C -0.068(2) 0.7739(8) 0.7385(5) 0.045(8) Uiso 1 1 d G . . . .
C115 C -0.130(2) 0.7299(8) 0.7415(5) 0.087(12) Uiso 1 1 d G . . . .
H115 H -0.200277 0.719883 0.757964 0.105 Uiso 1 1 calc R U . . .
C116 C -0.087(2) 0.7007(7) 0.7198(6) 0.099(13) Uiso 1 1 d G . . . .
H116 H -0.128623 0.671220 0.721809 0.119 Uiso 1 1 calc R U . . .
C117 C 0.018(2) 0.7156(8) 0.6952(5) 0.071(10) Uiso 1 1 d G . . . .
H117 H 0.046898 0.696095 0.680670 0.086 Uiso 1 1 calc R U . . .
C118 C 0.080(2) 0.7597(9) 0.6922(5) 0.114(14) Uiso 1 1 d G . . . .
H118 H 0.150765 0.769634 0.675685 0.137 Uiso 1 1 calc R U . . .
C126 C 0.011(2) 0.8436(8) 0.7413(5) 0.059(9) Uiso 1 1 d G . . . .
C121 C 0.092(2) 0.8324(7) 0.7148(6) 0.065(10) Uiso 1 1 d G . . . .
C122 C 0.186(2) 0.8656(9) 0.6964(5) 0.085(12) Uiso 1 1 d G . . . .
H122 H 0.240613 0.858052 0.678742 0.103 Uiso 1 1 calc R U . . .
C123 C 0.200(2) 0.9099(9) 0.7045(7) 0.133(17) Uiso 1 1 d G . . . .
H123 H 0.262743 0.932147 0.692214 0.160 Uiso 1 1 calc R U . . .
C124 C 0.118(3) 0.9212(8) 0.7310(7) 0.133(17) Uiso 1 1 d G . . . .
H124 H 0.127234 0.950861 0.736369 0.160 Uiso 1 1 calc R U . . .
C125 C 0.024(2) 0.8880(10) 0.7494(5) 0.107(14) Uiso 1 1 d G . . . .
H125 H -0.030405 0.895480 0.767053 0.129 Uiso 1 1 calc R U . . .
Cu7 Cu 1.2222(4) 0.75959(15) 0.49480(10) 0.0600(12) Uani 1 1 d . . . . .
Cu8 Cu 1.4468(5) 0.67164(17) 0.48238(11) 0.0702(14) Uani 1 1 d . . . . .
Cu9 Cu 1.4176(4) 0.70307(15) 0.54966(11) 0.0651(14) Uani 1 1 d . . . . .
N28 N 1.282(3) 0.7507(9) 0.5574(7) 0.073(9) Uiso 1 1 d . . . . .
N29 N 1.199(2) 0.7780(9) 0.5350(6) 0.061(8) Uiso 1 1 d . . . . .
N33 N 1.5339(14) 0.6557(5) 0.5417(4) 0.076(9) Uiso 1 1 d G . . . .
C212 C 1.6284(15) 0.6283(6) 0.5637(3) 0.015(5) Uiso 1 1 d G . . . .
C213 C 1.7103(13) 0.5948(5) 0.5482(3) 0.016(5) Uiso 1 1 d G . . . .
C214 C 1.6664(16) 0.6015(6) 0.5166(3) 0.041(7) Uiso 1 1 d G . . . .
N32 N 1.5574(14) 0.6392(6) 0.5126(3) 0.031(5) Uiso 1 1 d G . . . .
N34 N 1.792(3) 0.4671(9) 0.6532(7) 0.067(8) Uiso 1 1 d . . . . .
N35 N 1.179(3) 0.8109(13) 0.2555(9) 0.109(11) Uiso 1 1 d . . . . .
N36 N 0.964(3) 1.0074(10) 0.6094(7) 0.077(9) Uiso 1 1 d . . . . .
C190 C 1.014(3) 0.8433(12) 0.5264(9) 0.079(11) Uiso 1 1 d . . . . .
H19A H 1.044595 0.876338 0.518933 0.118 Uiso 1 1 calc R U . . .
H19B H 0.922988 0.844169 0.537854 0.118 Uiso 1 1 calc R U . . .
H19C H 1.009599 0.829732 0.507986 0.118 Uiso 1 1 calc R U . . .
C191 C 1.119(2) 0.8095(8) 0.5501(6) 0.024(6) Uiso 1 1 d . . . . .
C192 C 1.137(3) 0.7998(11) 0.5783(8) 0.061(9) Uiso 1 1 d . . . . .
C193 C 1.244(2) 0.7640(9) 0.5856(6) 0.041(7) Uiso 1 1 d . . . . .
C194 C 1.312(3) 0.7421(11) 0.6165(7) 0.060(9) Uiso 1 1 d . . . . .
H19D H 1.323585 0.767991 0.626943 0.090 Uiso 1 1 calc R U . . .
H19E H 1.401268 0.726802 0.611445 0.090 Uiso 1 1 calc R U . . .
H19F H 1.255345 0.717747 0.630906 0.090 Uiso 1 1 calc R U . . .
C195 C 1.067(3) 0.8323(10) 0.6019(7) 0.047(8) Uiso 1 1 d . . . . .
H19G H 0.972655 0.841327 0.596308 0.056 Uiso 1 1 calc R U . . .
H19H H 1.061020 0.810901 0.623778 0.056 Uiso 1 1 calc R U . . .
C196 C 1.131(3) 0.8810(11) 0.6035(8) 0.069(10) Uiso 1 1 d . . . . .
H19I H 1.172389 0.897663 0.582131 0.083 Uiso 1 1 calc R U . . .
H19J H 1.201847 0.873338 0.618532 0.083 Uiso 1 1 calc R U . . .
C197 C 1.008(3) 0.9151(10) 0.6155(7) 0.051(8) Uiso 1 1 d . . . . .
H19K H 0.932105 0.919647 0.602002 0.061 Uiso 1 1 calc R U . . .
H19L H 0.974538 0.900620 0.637933 0.061 Uiso 1 1 calc R U . . .
C198 C 1.071(3) 0.9638(12) 0.6123(9) 0.082(11) Uiso 1 1 d . . . . .
H19M H 1.138059 0.970148 0.593244 0.098 Uiso 1 1 calc R U . . .
H19N H 1.120937 0.961269 0.631236 0.098 Uiso 1 1 calc R U . . .
C204 C 0.887(2) 1.0267(8) 0.5810(5) 0.064(10) Uiso 1 1 d G . . . .
C199 C 0.9139(19) 1.0163(7) 0.5507(6) 0.091(12) Uiso 1 1 d G . . . .
H199 H 0.982541 0.992220 0.547501 0.109 Uiso 1 1 calc R U . . .
C200 C 0.838(2) 1.0419(8) 0.5251(5) 0.109(12) Uiso 1 1 d G . . . .
H200 H 0.856279 1.034924 0.504838 0.130 Uiso 1 1 calc R U . . .
C201 C 0.736(2) 1.0779(7) 0.5299(5) 0.080(10) Uiso 1 1 d G . . . .
H201 H 0.684987 1.094988 0.512808 0.097 Uiso 1 1 calc R U . . .
C202 C 0.7086(19) 1.0883(7) 0.5602(6) 0.093(11) Uiso 1 1 d G . . . .
H202 H 0.639955 1.112349 0.563442 0.111 Uiso 1 1 calc R U . . .
C203 C 0.784(2) 1.0627(8) 0.5858(5) 0.093(11) Uiso 1 1 d G . . . .
C210 C 0.908(2) 1.0229(8) 0.6350(6) 0.069(10) Uiso 1 1 d G . . . .
C205 C 0.807(3) 1.0587(9) 0.6225(5) 0.082(11) Uiso 1 1 d G . . . .
C206 C 0.729(2) 1.0852(8) 0.6425(7) 0.139(17) Uiso 1 1 d G . . . .
H206 H 0.661426 1.109196 0.634107 0.166 Uiso 1 1 calc R U . . .
C207 C 0.753(2) 1.0759(9) 0.6751(7) 0.112(14) Uiso 1 1 d G . . . .
H207 H 0.701101 1.093701 0.688500 0.135 Uiso 1 1 calc R U . . .
C208 C 0.854(3) 1.0401(10) 0.6876(5) 0.130(16) Uiso 1 1 d G . . . .
H208 H 0.870248 1.033901 0.709439 0.155 Uiso 1 1 calc R U . . .
C209 C 0.932(2) 1.0136(8) 0.6676(6) 0.086(12) Uiso 1 1 d G . . . .
H209 H 0.999727 0.989598 0.675984 0.103 Uiso 1 1 calc R U . . .
C211 C 1.649(3) 0.6339(11) 0.5979(7) 0.065(9) Uiso 1 1 d . . . . .
H21A H 1.647211 0.668485 0.597377 0.097 Uiso 1 1 calc R U . . .
H21B H 1.735833 0.617895 0.604359 0.097 Uiso 1 1 calc R U . . .
H21C H 1.574971 0.618825 0.613192 0.097 Uiso 1 1 calc R U . . .
C215 C 1.679(3) 0.5764(12) 0.4883(8) 0.071(10) Uiso 1 1 d . . . . .
H21D H 1.774948 0.572292 0.480606 0.107 Uiso 1 1 calc R U . . .
H21E H 1.629498 0.596598 0.470859 0.107 Uiso 1 1 calc R U . . .
H21F H 1.640613 0.544450 0.495620 0.107 Uiso 1 1 calc R U . . .
C216 C 1.823(3) 0.5520(12) 0.5594(9) 0.086(12) Uiso 1 1 d . . . . .
H21G H 1.882712 0.546302 0.540846 0.103 Uiso 1 1 calc R U . . .
H21H H 1.878806 0.560571 0.574338 0.103 Uiso 1 1 calc R U . . .
C217 C 1.747(3) 0.5070(10) 0.5760(7) 0.053(8) Uiso 1 1 d . . . . .
H21I H 1.704962 0.495638 0.559913 0.063 Uiso 1 1 calc R U . . .
H21J H 1.674163 0.515361 0.591405 0.063 Uiso 1 1 calc R U . . .
C218 C 1.850(3) 0.4623(12) 0.5951(8) 0.074(11) Uiso 1 1 d . . . . .
H21K H 1.802190 0.431889 0.598918 0.089 Uiso 1 1 calc R U . . .
H21L H 1.930582 0.459355 0.580048 0.089 Uiso 1 1 calc R U . . .
C219 C 1.903(3) 0.4629(12) 0.6278(8) 0.074(11) Uiso 1 1 d . . . . .
H21M H 1.959775 0.432693 0.635277 0.089 Uiso 1 1 calc R U . . .
H21N H 1.961256 0.490640 0.624120 0.089 Uiso 1 1 calc R U . . .
C221 C 1.7009(19) 0.3848(8) 0.6641(5) 0.079(11) Uiso 1 1 d G . . . .
H221 H 1.761295 0.373412 0.648700 0.095 Uiso 1 1 calc R U . . .
C220 C 1.710(2) 0.4322(8) 0.6681(6) 0.088(12) Uiso 1 1 d G . . . .
C225 C 1.620(3) 0.4492(6) 0.6911(6) 0.096(13) Uiso 1 1 d G . . . .
C224 C 1.520(2) 0.4189(8) 0.7101(5) 0.063(10) Uiso 1 1 d G . . . .
H224 H 1.460071 0.430307 0.725491 0.076 Uiso 1 1 calc R U . . .
C223 C 1.5109(19) 0.3715(8) 0.7061(5) 0.107(14) Uiso 1 1 d G . . . .
H223 H 1.444125 0.351222 0.718820 0.128 Uiso 1 1 calc R U . . .
C222 C 1.601(2) 0.3545(6) 0.6831(5) 0.047(8) Uiso 1 1 d G . . . .
H222 H 1.594735 0.322774 0.680425 0.056 Uiso 1 1 calc R U . . .
C227 C 1.829(2) 0.5520(9) 0.6601(6) 0.139(17) Uiso 1 1 d G . . . .
H227 H 1.902587 0.558205 0.644037 0.166 Uiso 1 1 calc R U . . .
C228 C 1.781(3) 0.5876(8) 0.6769(8) 0.124(17) Uiso 1 1 d G . . . .
H228 H 1.822456 0.617682 0.672070 0.149 Uiso 1 1 calc R U . . .
C229 C 1.670(3) 0.5783(9) 0.7009(7) 0.16(2) Uiso 1 1 d G . . . .
H229 H 1.638287 0.602166 0.712138 0.196 Uiso 1 1 calc R U . . .
C230 C 1.608(2) 0.5334(10) 0.7081(5) 0.086(11) Uiso 1 1 d G . . . .
H230 H 1.534249 0.527174 0.724173 0.103 Uiso 1 1 calc R U . . .
C226 C 1.656(2) 0.4978(7) 0.6913(6) 0.082(11) Uiso 1 1 d G . . . .
C231 C 1.766(2) 0.5071(8) 0.6673(5) 0.039(7) Uiso 1 1 d G . . . .
C232 C 1.059(3) 0.8016(11) 0.4259(8) 0.070(10) Uiso 1 1 d . . . . .
H23A H 0.969131 0.789263 0.427290 0.105 Uiso 1 1 calc R U . . .
H23B H 1.074938 0.826242 0.405731 0.105 Uiso 1 1 calc R U . . .
H23C H 1.064064 0.816181 0.443777 0.105 Uiso 1 1 calc R U . . .
C233 C 1.1683(17) 0.7594(6) 0.4273(5) 0.074(11) Uiso 1 1 d G . . . .
N30 N 1.2424(17) 0.7445(6) 0.4554(4) 0.041(6) Uiso 1 1 d G . . . .
N31 N 1.3371(16) 0.7042(6) 0.4517(4) 0.051(7) Uiso 1 1 d G . . . .
C235 C 1.3217(19) 0.6942(6) 0.4214(5) 0.064(10) Uiso 1 1 d G . . . .
C234 C 1.2173(19) 0.7283(8) 0.4063(4) 0.034(7) Uiso 1 1 d G . . . .
C236 C 1.405(3) 0.6530(10) 0.4110(7) 0.056(9) Uiso 1 1 d . . . . .
H23D H 1.490528 0.646911 0.421075 0.084 Uiso 1 1 calc R U . . .
H23E H 1.425307 0.661910 0.387714 0.084 Uiso 1 1 calc R U . . .
H23F H 1.354355 0.623632 0.417372 0.084 Uiso 1 1 calc R U . . .
C237 C 1.159(3) 0.7382(10) 0.3744(7) 0.044(8) Uiso 1 1 d . . . . .
H23G H 1.158155 0.706714 0.368789 0.053 Uiso 1 1 calc R U . . .
H23H H 1.063519 0.750618 0.377261 0.053 Uiso 1 1 calc R U . . .
C238 C 1.229(4) 0.7732(16) 0.3463(11) 0.118(15) Uiso 1 1 d . . . . .
H23I H 1.326779 0.762853 0.344017 0.141 Uiso 1 1 calc R U . . .
H23J H 1.221673 0.805994 0.350341 0.141 Uiso 1 1 calc R U . . .
C239 C 1.163(4) 0.7762(14) 0.3126(9) 0.086(12) Uiso 1 1 d . . . . .
H23K H 1.153280 0.742828 0.310772 0.104 Uiso 1 1 calc R U . . .
H23L H 1.071765 0.792917 0.313169 0.104 Uiso 1 1 calc R U . . .
C240 C 1.251(3) 0.8036(13) 0.2828(8) 0.073(10) Uiso 1 1 d . . . . .
H24A H 1.272975 0.835312 0.285734 0.087 Uiso 1 1 calc R U . . .
H24B H 1.337860 0.784351 0.280001 0.087 Uiso 1 1 calc R U . . .
C241 C 1.186(2) 0.7761(8) 0.2369(5) 0.095(12) Uiso 1 1 d G . . . .
C242 C 1.274(2) 0.7336(9) 0.2440(5) 0.096(12) Uiso 1 1 d G . . . .
H242 H 1.329183 0.728295 0.261160 0.115 Uiso 1 1 calc R U . . .
C243 C 1.2800(19) 0.6991(7) 0.2255(6) 0.122(15) Uiso 1 1 d G . . . .
H243 H 1.339024 0.670698 0.230200 0.146 Uiso 1 1 calc R U . . .
C244 C 1.198(2) 0.7071(6) 0.1998(5) 0.087(11) Uiso 1 1 d G . . . .
H244 H 1.201559 0.683984 0.187414 0.105 Uiso 1 1 calc R U . . .
C245 C 1.1094(17) 0.7495(7) 0.1927(4) 0.057(8) Uiso 1 1 d G . . . .
H245 H 1.054252 0.754866 0.175587 0.068 Uiso 1 1 calc R U . . .
C246 C 1.1035(19) 0.7840(6) 0.2113(5) 0.064(10) Uiso 1 1 d DG . . . .
C247 C 1.047(2) 0.8278(6) 0.2140(6) 0.082(11) Uiso 1 1 d DG . . . .
C248 C 0.947(2) 0.8550(7) 0.1947(5) 0.083(10) Uiso 1 1 d G . . . .
H248 H 0.921828 0.844084 0.177434 0.099 Uiso 1 1 calc R U . . .
C249 C 0.8847(18) 0.8987(7) 0.2011(5) 0.080(10) Uiso 1 1 d G . . . .
H249 H 0.818033 0.916929 0.188140 0.096 Uiso 1 1 calc R U . . .
C250 C 0.922(2) 0.9151(6) 0.2269(6) 0.086(10) Uiso 1 1 d G . . . .
H250 H 0.880613 0.944284 0.231148 0.103 Uiso 1 1 calc R U . . .
C251 C 1.022(2) 0.8878(9) 0.2462(5) 0.108(14) Uiso 1 1 d G . . . .
H251 H 1.046991 0.898793 0.263450 0.130 Uiso 1 1 calc R U . . .
C252 C 1.0841(19) 0.8442(8) 0.2398(5) 0.085(12) Uiso 1 1 d G . . . .
Cu10 Cu 0.7214(5) 0.75983(17) 0.49446(10) 0.0721(15) Uani 1 1 d . . . . .
Cu11 Cu 0.9481(4) 0.67179(16) 0.48279(10) 0.0621(13) Uani 1 1 d . . . . .
Cu12 Cu 0.9163(4) 0.70327(16) 0.54917(11) 0.0673(14) Uani 1 1 d . . . . .
N21 N 0.7414(18) 0.7422(7) 0.4564(4) 0.056(7) Uiso 1 1 d G . . . .
N22 N 0.8307(16) 0.7012(6) 0.4515(4) 0.059(7) Uiso 1 1 d G . . . .
C151 C 0.8135(18) 0.6945(6) 0.4203(5) 0.037(7) Uiso 1 1 d G . . . .
C150 C 0.714(2) 0.7313(8) 0.4059(4) 0.057(9) Uiso 1 1 d G . . . .
C149 C 0.6690(17) 0.7608(6) 0.4282(5) 0.045(8) Uiso 1 1 d G . . . .
N23 N 1.056(2) 0.6401(8) 0.5131(4) 0.092(10) Uiso 1 1 d G . . . .
N24 N 1.0520(16) 0.6534(6) 0.5431(5) 0.039(6) Uiso 1 1 d G . . . .
C170 C 1.150(2) 0.6214(8) 0.5621(4) 0.081(11) Uiso 1 1 d G . . . .
C171 C 1.2145(19) 0.5883(7) 0.5438(6) 0.087(11) Uiso 1 1 d G . . . .
C172 C 1.156(2) 0.5999(8) 0.5135(5) 0.070(10) Uiso 1 1 d G . . . .
N25 N 0.458(2) 1.0050(9) 0.6089(6) 0.055(7) Uiso 1 1 d . . . . .
N26 N 0.682(2) 0.8061(9) 0.2532(6) 0.061(7) Uiso 1 1 d . . . . .
N27 N 1.305(3) 0.4664(10) 0.6512(7) 0.074(9) Uiso 1 1 d . . . . .
C127 C 0.810(3) 0.7418(12) 0.6186(8) 0.072(10) Uiso 1 1 d . . . . .
H12A H 0.802089 0.764157 0.632550 0.107 Uiso 1 1 calc R U . . .
H12B H 0.906125 0.732916 0.613654 0.107 Uiso 1 1 calc R U . . .
H12C H 0.762844 0.712419 0.629516 0.107 Uiso 1 1 calc R U . . .
C130 C 0.6057(19) 0.8093(7) 0.5466(5) 0.096(13) Uiso 1 1 d G . . . .
C129 C 0.633(2) 0.8042(7) 0.5793(5) 0.043(8) Uiso 1 1 d G . . . .
C128 C 0.744(2) 0.7675(8) 0.5864(4) 0.073(11) Uiso 1 1 d G . . . .
N19 N 0.7844(16) 0.7500(6) 0.5581(5) 0.050(7) Uiso 1 1 d G . . . .
N20 N 0.699(2) 0.7758(8) 0.5335(4) 0.060(8) Uiso 1 1 d G . . . .
C131 C 0.508(3) 0.8403(12) 0.5263(8) 0.076(11) Uiso 1 1 d . . . . .
H13A H 0.417794 0.827381 0.532301 0.113 Uiso 1 1 calc R U . . .
H13B H 0.535992 0.840878 0.503910 0.113 Uiso 1 1 calc R U . . .
H13C H 0.504402 0.873388 0.529143 0.113 Uiso 1 1 calc R U . . .
C132 C 0.541(3) 0.8316(12) 0.6007(9) 0.076(11) Uiso 1 1 d . . . . .
H13D H 0.539051 0.813393 0.623416 0.091 Uiso 1 1 calc R U . . .
H13E H 0.447753 0.837190 0.594327 0.091 Uiso 1 1 calc R U . . .
C133 C 0.613(2) 0.8826(9) 0.5948(7) 0.046(7) Uiso 1 1 d . . . . .
H13F H 0.704052 0.876441 0.602697 0.056 Uiso 1 1 calc R U . . .
H13G H 0.623619 0.898524 0.571723 0.056 Uiso 1 1 calc R U . . .
C134 C 0.520(3) 0.9175(11) 0.6135(8) 0.067(10) Uiso 1 1 d . . . . .
H13H H 0.427054 0.921026 0.606626 0.081 Uiso 1 1 calc R U . . .
H13I H 0.513264 0.901513 0.636657 0.081 Uiso 1 1 calc R U . . .
C135 C 0.571(3) 0.9687(10) 0.6085(8) 0.058(9) Uiso 1 1 d . . . . .
H13J H 0.629146 0.968616 0.625556 0.070 Uiso 1 1 calc R U . . .
H13K H 0.627284 0.977391 0.587762 0.070 Uiso 1 1 calc R U . . .
C138 C 0.366(3) 1.0339(9) 0.6892(5) 0.16(2) Uiso 1 1 d G . . . .
H138 H 0.388773 1.024513 0.710584 0.189 Uiso 1 1 calc R U . . .
C137 C 0.437(2) 1.0116(7) 0.6660(7) 0.074(11) Uiso 1 1 d G . . . .
H137 H 0.507839 0.987345 0.671886 0.089 Uiso 1 1 calc R U . . .
C136 C 0.403(2) 1.0257(8) 0.6340(6) 0.080(11) Uiso 1 1 d G . . . .
C141 C 0.298(2) 1.0620(9) 0.6252(4) 0.077(11) Uiso 1 1 d DG . . . .
C140 C 0.2263(19) 1.0843(7) 0.6484(6) 0.079(10) Uiso 1 1 d G . . . .
H140 H 0.155752 1.108545 0.642518 0.094 Uiso 1 1 calc R U . . .
C139 C 0.260(2) 1.0702(9) 0.6804(5) 0.100(13) Uiso 1 1 d G . . . .
H139 H 0.212726 1.085114 0.695900 0.119 Uiso 1 1 calc R U . . .
C145 C 0.307(3) 1.0523(11) 0.5308(5) 0.18(2) Uiso 1 1 d G . . . .
H145 H 0.309691 1.049924 0.509354 0.222 Uiso 1 1 calc R U . . .
C144 C 0.210(2) 1.0845(10) 0.5424(6) 0.123(14) Uiso 1 1 d G . . . .
H144 H 0.146660 1.103663 0.528809 0.147 Uiso 1 1 calc R U . . .
C143 C 0.206(2) 1.0880(8) 0.5744(7) 0.125(14) Uiso 1 1 d G . . . .
H143 H 0.141089 1.109526 0.582195 0.150 Uiso 1 1 calc R U . . .
C142 C 0.301(3) 1.0593(11) 0.5947(5) 0.120(15) Uiso 1 1 d DG . . . .
C147 C 0.398(2) 1.0271(9) 0.5831(7) 0.085(12) Uiso 1 1 d G . . . .
C146 C 0.402(2) 1.0236(9) 0.5511(7) 0.132(16) Uiso 1 1 d G . . . .
H146 H 0.467154 1.002047 0.543284 0.159 Uiso 1 1 calc R U . . .
C148 C 0.574(3) 0.8036(10) 0.4259(7) 0.051(8) Uiso 1 1 d . . . . .
H14A H 0.523144 0.802211 0.446795 0.076 Uiso 1 1 calc R U . . .
H14B H 0.509797 0.803962 0.410248 0.076 Uiso 1 1 calc R U . . .
H14C H 0.623772 0.833153 0.419185 0.076 Uiso 1 1 calc R U . . .
C152 C 0.889(3) 0.6560(10) 0.4079(7) 0.053(8) Uiso 1 1 d . . . . .
H15A H 0.984700 0.654613 0.412091 0.080 Uiso 1 1 calc R U . . .
H15B H 0.883277 0.662741 0.384909 0.080 Uiso 1 1 calc R U . . .
H15C H 0.851003 0.624746 0.418536 0.080 Uiso 1 1 calc R U . . .
C153 C 0.659(3) 0.7370(11) 0.3724(7) 0.052(9) Uiso 1 1 d . . . . .
H15D H 0.657679 0.704290 0.368672 0.062 Uiso 1 1 calc R U . . .
H15E H 0.564771 0.751162 0.373151 0.062 Uiso 1 1 calc R U . . .
C154 C 0.742(2) 0.7685(8) 0.3445(5) 0.018(5) Uiso 1 1 d . . . . .
H15F H 0.832488 0.751997 0.341017 0.022 Uiso 1 1 calc R U . . .
H15G H 0.755574 0.799893 0.349108 0.022 Uiso 1 1 calc R U . . .
C155 C 0.666(3) 0.7775(11) 0.3142(7) 0.056(9) Uiso 1 1 d . . . . .
H15H H 0.574524 0.792902 0.318347 0.067 Uiso 1 1 calc R U . . .
H15I H 0.653053 0.745718 0.309960 0.067 Uiso 1 1 calc R U . . .
C156 C 0.742(4) 0.8113(15) 0.2828(10) 0.099(13) Uiso 1 1 d . . . . .
H15J H 0.731607 0.845683 0.283965 0.119 Uiso 1 1 calc R U . . .
H15K H 0.840607 0.801480 0.281527 0.119 Uiso 1 1 calc R U . . .
C162 C 0.610(2) 0.7859(6) 0.2150(6) 0.082(11) Uiso 1 1 d G . . . .
C157 C 0.703(2) 0.7689(7) 0.2386(5) 0.048(8) Uiso 1 1 d G . . . .
C158 C 0.7800(19) 0.7242(8) 0.2401(5) 0.113(14) Uiso 1 1 d G . . . .
H158 H 0.841597 0.712838 0.255929 0.135 Uiso 1 1 calc R U . . .
C159 C 0.765(2) 0.6966(6) 0.2180(6) 0.073(9) Uiso 1 1 d G . . . .
H159 H 0.817130 0.666767 0.218989 0.088 Uiso 1 1 calc R U . . .
C160 C 0.673(2) 0.7137(8) 0.1943(5) 0.097(12) Uiso 1 1 d G . . . .
H160 H 0.663403 0.695210 0.179527 0.117 Uiso 1 1 calc R U . . .
C161 C 0.596(2) 0.7583(9) 0.1928(5) 0.120(15) Uiso 1 1 d G . . . .
H161 H 0.534142 0.769724 0.177003 0.144 Uiso 1 1 calc R U . . .
C166 C 0.446(2) 0.9201(7) 0.2346(6) 0.105(13) Uiso 1 1 d G . . . .
H166 H 0.419027 0.948927 0.241280 0.126 Uiso 1 1 calc R U . . .
C167 C 0.542(2) 0.8858(9) 0.2511(5) 0.109(14) Uiso 1 1 d G . . . .
H167 H 0.579310 0.891700 0.268818 0.131 Uiso 1 1 calc R U . . .
C168 C 0.5831(19) 0.8426(8) 0.2411(5) 0.076(11) Uiso 1 1 d G . . . .
C163 C 0.528(2) 0.8338(6) 0.2147(5) 0.057(8) Uiso 1 1 d G . . . .
C164 C 0.4318(19) 0.8681(8) 0.1982(4) 0.074(9) Uiso 1 1 d G . . . .
H164 H 0.394796 0.862150 0.180466 0.089 Uiso 1 1 calc R U . . .
C165 C 0.391(2) 0.9112(7) 0.2081(6) 0.111(13) Uiso 1 1 d G . . . .
H165 H 0.326768 0.934151 0.197104 0.133 Uiso 1 1 calc R U . . .
C169 C 1.143(3) 0.6264(12) 0.5963(8) 0.085(12) Uiso 1 1 d . . . . .
H16A H 1.076244 0.652873 0.599038 0.128 Uiso 1 1 calc R U . . .
H16B H 1.232068 0.633562 0.600784 0.128 Uiso 1 1 calc R U . . .
H16C H 1.115015 0.595915 0.611142 0.128 Uiso 1 1 calc R U . . .
C173 C 1.207(2) 0.5791(9) 0.4891(6) 0.045(8) Uiso 1 1 d . . . . .
H17A H 1.146101 0.554756 0.487530 0.068 Uiso 1 1 calc R U . . .
H17B H 1.297172 0.563337 0.493355 0.068 Uiso 1 1 calc R U . . .
H17C H 1.214279 0.604218 0.468945 0.068 Uiso 1 1 calc R U . . .
C174 C 1.312(3) 0.5503(10) 0.5604(7) 0.052(8) Uiso 1 1 d . . . . .
H17D H 1.357997 0.564349 0.574671 0.063 Uiso 1 1 calc R U . . .
H17E H 1.382760 0.542725 0.544050 0.063 Uiso 1 1 calc R U . . .
C175 C 1.252(3) 0.5000(12) 0.5811(8) 0.076(11) Uiso 1 1 d . . . . .
H17F H 1.194008 0.507302 0.599465 0.091 Uiso 1 1 calc R U . . .
H17G H 1.192471 0.489571 0.567759 0.091 Uiso 1 1 calc R U . . .
C176 C 1.348(3) 0.4562(11) 0.5943(8) 0.059(9) Uiso 1 1 d . . . . .
H17H H 1.297724 0.426260 0.601035 0.070 Uiso 1 1 calc R U . . .
H17I H 1.421376 0.451912 0.577575 0.070 Uiso 1 1 calc R U . . .
C177 C 1.408(3) 0.4645(13) 0.6218(8) 0.076(11) Uiso 1 1 d . . . . .
H17J H 1.453248 0.495513 0.614903 0.091 Uiso 1 1 calc R U . . .
H17K H 1.478517 0.438178 0.628550 0.091 Uiso 1 1 calc R U . . .
C178 C 1.2120(18) 0.4315(7) 0.6687(5) 0.035(7) Uiso 1 1 d G . . . .
C183 C 1.122(2) 0.4470(7) 0.6923(5) 0.075(11) Uiso 1 1 d G . . . .
C182 C 1.021(2) 0.4161(9) 0.7103(5) 0.101(14) Uiso 1 1 d G . . . .
H182 H 0.960311 0.426470 0.726092 0.121 Uiso 1 1 calc R U . . .
C181 C 1.010(2) 0.3698(8) 0.7047(6) 0.082(11) Uiso 1 1 d G . . . .
H181 H 0.943088 0.349107 0.716748 0.098 Uiso 1 1 calc R U . . .
C180 C 1.101(2) 0.3543(7) 0.6811(6) 0.130(17) Uiso 1 1 d G . . . .
H180 H 1.094014 0.323241 0.677347 0.157 Uiso 1 1 calc R U . . .
C179 C 1.202(2) 0.3851(7) 0.6631(5) 0.064(10) Uiso 1 1 d G . . . .
H179 H 1.262160 0.374739 0.647288 0.077 Uiso 1 1 calc R U . . .
C185 C 1.276(3) 0.5083(9) 0.6643(6) 0.091(12) Uiso 1 1 d G . . . .
C186 C 1.336(2) 0.5535(9) 0.6578(5) 0.078(11) Uiso 1 1 d G . . . .
H186 H 1.407167 0.561073 0.641071 0.094 Uiso 1 1 calc R U . . .
C187 C 1.291(3) 0.5873(8) 0.6761(7) 0.124(16) Uiso 1 1 d G . . . .
H187 H 1.331311 0.617581 0.671700 0.149 Uiso 1 1 calc R U . . .
C188 C 1.185(3) 0.5760(9) 0.7010(6) 0.093(12) Uiso 1 1 d G . . . .
H188 H 1.154328 0.598668 0.713322 0.112 Uiso 1 1 calc R U . . .
C189 C 1.124(2) 0.5308(11) 0.7076(6) 0.18(2) Uiso 1 1 d G . . . .
H189 H 1.053198 0.523248 0.724316 0.218 Uiso 1 1 calc R U . . .
C184 C 1.170(3) 0.4970(8) 0.6893(7) 0.084(11) Uiso 1 1 d G . . . .


_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 N12 1.806(14) . ?
Cu1 N13 1.840(15) . ?
Cu2 N9 1.871(19) . ?
Cu2 N14 1.813(14) . ?
Cu3 N10 1.83(3) . ?
Cu3 N11 1.772(14) . ?
N9 N10 1.38(3) . ?
N9 C44 1.23(3) . ?
N10 C46 1.38(3) . ?
N12 C23 1.4200 . ?
N12 N11 1.4200 . ?
C23 C24 1.4200 . ?
C23 C22 1.47(3) . ?
C24 C25 1.4200 . ?
C24 C27 1.44(3) . ?
C25 N11 1.4200 . ?
C25 C26 1.41(3) . ?
N15 C9 1.42(3) . ?
N15 C12 1.40(3) . ?
N15 C17 1.33(3) . ?
N17 C04T 1.44(4) . ?
N17 C51 1.35(3) . ?
N17 C63 1.39(3) . ?
N18 C30 1.465(18) . ?
N18 C31 1.32(3) . ?
N18 C42 1.30(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.44(3) . ?
C4 N13 1.4200 . ?
C4 C3 1.4200 . ?
C4 C5 1.49(4) . ?
N13 N14 1.4200 . ?
N14 C2 1.4200 . ?
C2 C3 1.4200 . ?
C3 C6 1.44(2) . ?
C04T H04A 0.9700 . ?
C04T H04B 0.9700 . ?
C04T C50 1.47(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.47(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.53(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.44(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 C16 1.46(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C18 C19 1.3900 . ?
C17 C16 1.3900 . ?
C16 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.51(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.45(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.51(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C42 2.01(3) . ?
C31 C37 1.92(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 C37 1.294(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C41 C40 1.3901 . ?
C42 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.63(4) . ?
C44 C45 1.30(3) . ?
C44 C46 2.03(4) . ?
C45 C46 1.31(4) . ?
C45 C61 1.63(4) . ?
C46 C47 1.54(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.59(4) . ?
C49 C61 1.48(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 C57 1.45(2) . ?
C57 C58 1.3900 . ?
C57 C63 1.3901 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
Cu4 N1 1.777(12) . ?
Cu4 N6 1.780(14) . ?
Cu5 N2 1.788(12) . ?
Cu5 N3 1.803(13) . ?
Cu6 N4 1.806(14) . ?
Cu6 N5 1.821(16) . ?
N1 N2 1.4200 . ?
N1 C109 1.4200 . ?
N2 C107 1.4200 . ?
C107 C108 1.4200 . ?
C107 C106 1.43(3) . ?
C108 C109 1.4200 . ?
C108 C111 1.55(3) . ?
C109 C110 1.50(3) . ?
N4 C88 1.4200 . ?
N4 N3 1.4200 . ?
C88 C87 1.4200 . ?
C88 C89 1.44(3) . ?
C87 C86 1.4200 . ?
C87 C90 1.55(3) . ?
C86 N3 1.4200 . ?
C86 C85 1.43(3) . ?
N5 N6 1.4200 . ?
N5 C67 1.4200 . ?
N6 C65 1.4200 . ?
C65 C66 1.4200 . ?
C65 C64 1.45(3) . ?
C66 C67 1.4200 . ?
C66 C69 1.50(3) . ?
C67 C68 1.56(3) . ?
N7 C114 1.53(3) . ?
N7 C120 1.36(3) . ?
N7 C126 1.33(3) . ?
N8 C93 1.44(5) . ?
N8 C94 1.42(3) . ?
N8 C105 1.38(3) . ?
N16 C72 1.43(3) . ?
N16 C73 1.31(3) . ?
N16 C79 1.45(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.59(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.60(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.59(3) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C74 H74 0.9300 . ?
C74 C75 1.3900 . ?
C74 C73 1.3901 . ?
C75 H75 0.9300 . ?
C75 C76 1.3900 . ?
C76 H76 0.9300 . ?
C76 C77 1.3900 . ?
C77 H77 0.9300 . ?
C77 C78 1.3900 . ?
C78 C73 1.3900 . ?
C78 C80 1.55(2) . ?
C79 C84 1.3900 . ?
C79 C80 1.3900 . ?
C84 H84 0.9300 . ?
C84 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C80 1.3900 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.52(4) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.45(3) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.60(4) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C97 H97 0.9300 . ?
C97 C96 1.3900 . ?
C97 C98 1.3900 . ?
C96 H96 0.9300 . ?
C96 C95 1.3900 . ?
C95 H95 0.9300 . ?
C95 C94 1.3900 . ?
C94 C99 1.3900 . ?
C99 C98 1.3900 . ?
C99 C100 1.36(2) . ?
C98 H98 0.9300 . ?
C105 C104 1.3900 . ?
C105 C100 1.3900 . ?
C104 H104 0.9300 . ?
C104 C103 1.3900 . ?
C103 H103 0.9300 . ?
C103 C102 1.3900 . ?
C102 H102 0.9300 . ?
C102 C101 1.3900 . ?
C101 H101 0.9300 . ?
C101 C100 1.3900 . ?
C106 H10A 0.9600 . ?
C106 H10B 0.9600 . ?
C106 H10C 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C111 C112 1.49(5) . ?
C112 H11F 0.9700 . ?
C112 H11G 0.9700 . ?
C112 C113 1.58(4) . ?
C113 H11H 0.9700 . ?
C113 H11I 0.9700 . ?
C113 C114 1.51(4) . ?
C114 H11J 0.9700 . ?
C114 H11K 0.9700 . ?
C119 C120 1.3900 . ?
C119 C118 1.3900 . ?
C119 C121 1.38(2) . ?
C120 C115 1.3900 . ?
C115 H115 0.9300 . ?
C115 C116 1.3900 . ?
C116 H116 0.9300 . ?
C116 C117 1.3900 . ?
C117 H117 0.9300 . ?
C117 C118 1.3900 . ?
C118 H118 0.9300 . ?
C126 C121 1.3900 . ?
C126 C125 1.3900 . ?
C121 C122 1.3900 . ?
C122 H122 0.9300 . ?
C122 C123 1.3900 . ?
C123 H123 0.9300 . ?
C123 C124 1.3900 . ?
C124 H124 0.9300 . ?
C124 C125 1.3900 . ?
C125 H125 0.9300 . ?
Cu7 N29 1.90(2) . ?
Cu7 N30 1.822(14) . ?
Cu8 N32 1.785(12) . ?
Cu8 N31 1.793(15) . ?
Cu9 N28 1.85(2) . ?
Cu9 N33 1.739(10) . ?
N28 N29 1.36(3) . ?
N28 C193 1.35(3) . ?
N29 C191 1.36(2) . ?
N33 C212 1.4200 . ?
N33 N32 1.4200 . ?
C212 C213 1.4200 . ?
C212 C211 1.54(3) . ?
C213 C214 1.4200 . ?
C213 C216 1.56(3) . ?
C214 N32 1.4200 . ?
C214 C215 1.54(3) . ?
N34 C219 1.46(3) . ?
N34 C220 1.30(3) . ?
N34 C231 1.39(3) . ?
N35 C240 1.39(5) . ?
N35 C241 1.40(4) . ?
N35 C252 1.36(4) . ?
N36 C198 1.52(3) . ?
N36 C204 1.46(3) . ?
N36 C210 1.32(3) . ?
C190 H19A 0.9600 . ?
C190 H19B 0.9600 . ?
C190 H19C 0.9600 . ?
C190 C191 1.59(4) . ?
C191 C192 1.20(3) . ?
C192 C193 1.38(3) . ?
C192 C195 1.58(3) . ?
C193 C194 1.51(4) . ?
C194 H19D 0.9600 . ?
C194 H19E 0.9600 . ?
C194 H19F 0.9600 . ?
C195 H19G 0.9700 . ?
C195 H19H 0.9700 . ?
C195 C196 1.56(4) . ?
C196 H19I 0.9700 . ?
C196 H19J 0.9700 . ?
C196 C197 1.58(3) . ?
C197 H19K 0.9700 . ?
C197 H19L 0.9700 . ?
C197 C198 1.51(4) . ?
C198 H19M 0.9700 . ?
C198 H19N 0.9700 . ?
C204 C199 1.3900 . ?
C204 C203 1.3900 . ?
C199 H199 0.9300 . ?
C199 C200 1.3900 . ?
C200 H200 0.9300 . ?
C200 C201 1.3900 . ?
C201 H201 0.9300 . ?
C201 C202 1.3900 . ?
C202 H202 0.9300 . ?
C202 C203 1.3900 . ?
C203 C205 1.58(3) . ?
C210 C205 1.3900 . ?
C210 C209 1.3900 . ?
C205 C206 1.3900 . ?
C206 H206 0.9300 . ?
C206 C207 1.3900 . ?
C207 H207 0.9300 . ?
C207 C208 1.3900 . ?
C208 H208 0.9300 . ?
C208 C209 1.3900 . ?
C209 H209 0.9300 . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
C215 H21D 0.9600 . ?
C215 H21E 0.9600 . ?
C215 H21F 0.9600 . ?
C216 H21G 0.9700 . ?
C216 H21H 0.9700 . ?
C216 C217 1.48(4) . ?
C217 H21I 0.9700 . ?
C217 H21J 0.9700 . ?
C217 C218 1.63(4) . ?
C218 H21K 0.9700 . ?
C218 H21L 0.9700 . ?
C218 C219 1.55(5) . ?
C219 H21M 0.9700 . ?
C219 H21N 0.9700 . ?
C221 H221 0.9300 . ?
C221 C220 1.3900 . ?
C221 C222 1.3900 . ?
C220 C225 1.3900 . ?
C225 C224 1.3900 . ?
C225 C226 1.43(2) . ?
C224 H224 0.9300 . ?
C224 C223 1.3900 . ?
C223 H223 0.9300 . ?
C223 C222 1.3900 . ?
C222 H222 0.9300 . ?
C227 H227 0.9300 . ?
C227 C228 1.3900 . ?
C227 C231 1.3900 . ?
C228 H228 0.9300 . ?
C228 C229 1.3900 . ?
C229 H229 0.9300 . ?
C229 C230 1.3900 . ?
C230 H230 0.9300 . ?
C230 C226 1.3900 . ?
C226 C231 1.3900 . ?
C232 H23A 0.9600 . ?
C232 H23B 0.9600 . ?
C232 H23C 0.9600 . ?
C232 C233 1.51(3) . ?
C233 N30 1.4200 . ?
C233 C234 1.4200 . ?
N30 N31 1.4200 . ?
N31 C235 1.4200 . ?
C235 C234 1.4200 . ?
C235 C236 1.48(3) . ?
C234 C237 1.48(3) . ?
C236 H23D 0.9600 . ?
C236 H23E 0.9600 . ?
C236 H23F 0.9600 . ?
C237 H23G 0.9700 . ?
C237 H23H 0.9700 . ?
C237 C238 1.48(4) . ?
C238 H23I 0.9700 . ?
C238 H23J 0.9700 . ?
C238 C239 1.62(5) . ?
C239 H23K 0.9700 . ?
C239 H23L 0.9700 . ?
C239 C240 1.52(4) . ?
C240 H24A 0.9700 . ?
C240 H24B 0.9700 . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C241 C247 2.03(3) . ?
C242 H242 0.9300 . ?
C242 C243 1.3900 . ?
C243 H243 0.9300 . ?
C243 C244 1.3900 . ?
C244 H244 0.9300 . ?
C244 C245 1.3900 . ?
C245 H245 0.9300 . ?
C245 C246 1.3900 . ?
C246 C247 1.324(14) . ?
C247 C248 1.3900 . ?
C247 C252 1.3900 . ?
C248 H248 0.9300 . ?
C248 C249 1.3900 . ?
C249 H249 0.9300 . ?
C249 C250 1.3900 . ?
C250 H250 0.9300 . ?
C250 C251 1.3900 . ?
C251 H251 0.9300 . ?
C251 C252 1.3900 . ?
Cu10 N21 1.802(14) . ?
Cu10 N20 1.818(15) . ?
Cu11 N22 1.840(15) . ?
Cu11 N23 1.765(17) . ?
Cu12 N24 1.880(13) . ?
Cu12 N19 1.830(13) . ?
N21 N22 1.4200 . ?
N21 C149 1.4200 . ?
N22 C151 1.4200 . ?
C151 C150 1.4200 . ?
C151 C152 1.43(2) . ?
C150 C149 1.4200 . ?
C150 C153 1.54(3) . ?
C149 C148 1.44(3) . ?
N23 N24 1.4200 . ?
N23 C172 1.4200 . ?
N24 C170 1.4200 . ?
C170 C171 1.4200 . ?
C170 C169 1.49(4) . ?
C171 C172 1.4200 . ?
C171 C174 1.46(3) . ?
C172 C173 1.35(3) . ?
N25 C135 1.43(3) . ?
N25 C136 1.38(3) . ?
N25 C147 1.29(3) . ?
N26 C156 1.50(5) . ?
N26 C157 1.33(3) . ?
N26 C168 1.38(3) . ?
N27 C177 1.52(3) . ?
N27 C178 1.40(3) . ?
N27 C185 1.42(3) . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C127 C128 1.56(4) . ?
C130 C129 1.4200 . ?
C130 N20 1.4200 . ?
C130 C131 1.44(3) . ?
C129 C128 1.4200 . ?
C129 C132 1.51(3) . ?
C128 N19 1.4200 . ?
N19 N20 1.4200 . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C132 H13D 0.9700 . ?
C132 H13E 0.9700 . ?
C132 C133 1.59(4) . ?
C133 H13F 0.9700 . ?
C133 H13G 0.9700 . ?
C133 C134 1.58(3) . ?
C134 H13H 0.9700 . ?
C134 H13I 0.9700 . ?
C134 C135 1.51(4) . ?
C135 H13J 0.9700 . ?
C135 H13K 0.9700 . ?
C138 H138 0.9300 . ?
C138 C137 1.3900 . ?
C138 C139 1.3900 . ?
C137 H137 0.9300 . ?
C137 C136 1.3900 . ?
C136 C141 1.3900 . ?
C136 C142 2.02(4) . ?
C141 C140 1.3900 . ?
C141 C142 1.319(16) . ?
C140 H140 0.9300 . ?
C140 C139 1.3900 . ?
C139 H139 0.9300 . ?
C145 H145 0.9300 . ?
C145 C144 1.3900 . ?
C145 C146 1.3900 . ?
C144 H144 0.9300 . ?
C144 C143 1.3900 . ?
C143 H143 0.9300 . ?
C143 C142 1.3900 . ?
C142 C147 1.3900 . ?
C147 C146 1.3900 . ?
C146 H146 0.9300 . ?
C148 H14A 0.9600 . ?
C148 H14B 0.9600 . ?
C148 H14C 0.9600 . ?
C152 H15A 0.9600 . ?
C152 H15B 0.9600 . ?
C152 H15C 0.9600 . ?
C153 H15D 0.9700 . ?
C153 H15E 0.9700 . ?
C153 C154 1.49(3) . ?
C154 H15F 0.9700 . ?
C154 H15G 0.9700 . ?
C154 C155 1.52(4) . ?
C155 H15H 0.9700 . ?
C155 H15I 0.9700 . ?
C155 C156 1.58(4) . ?
C156 H15J 0.9700 . ?
C156 H15K 0.9700 . ?
C162 C157 1.3900 . ?
C162 C161 1.3900 . ?
C162 C163 1.50(2) . ?
C157 C158 1.3900 . ?
C158 H158 0.9300 . ?
C158 C159 1.3900 . ?
C159 H159 0.9300 . ?
C159 C160 1.3900 . ?
C160 H160 0.9300 . ?
C160 C161 1.3900 . ?
C161 H161 0.9300 . ?
C166 H166 0.9300 . ?
C166 C167 1.3900 . ?
C166 C165 1.3900 . ?
C167 H167 0.9300 . ?
C167 C168 1.3900 . ?
C168 C163 1.3900 . ?
C163 C164 1.3900 . ?
C164 H164 0.9300 . ?
C164 C165 1.3900 . ?
C165 H165 0.9300 . ?
C169 H16A 0.9600 . ?
C169 H16B 0.9600 . ?
C169 H16C 0.9600 . ?
C173 H17A 0.9600 . ?
C173 H17B 0.9600 . ?
C173 H17C 0.9600 . ?
C174 H17D 0.9700 . ?
C174 H17E 0.9700 . ?
C174 C175 1.58(4) . ?
C175 H17F 0.9700 . ?
C175 H17G 0.9700 . ?
C175 C176 1.50(4) . ?
C176 H17H 0.9700 . ?
C176 H17I 0.9700 . ?
C176 C177 1.45(4) . ?
C177 H17J 0.9700 . ?
C177 H17K 0.9700 . ?
C178 C183 1.3900 . ?
C178 C179 1.3900 . ?
C183 C182 1.3900 . ?
C183 C184 1.48(3) . ?
C182 H182 0.9300 . ?
C182 C181 1.3900 . ?
C181 H181 0.9300 . ?
C181 C180 1.3900 . ?
C180 H180 0.9300 . ?
C180 C179 1.3900 . ?
C179 H179 0.9300 . ?
C185 C186 1.3900 . ?
C185 C184 1.3900 . ?
C186 H186 0.9300 . ?
C186 C187 1.3900 . ?
C187 H187 0.9300 . ?
C187 C188 1.3900 . ?
C188 H188 0.9300 . ?
C188 C189 1.3900 . ?
C189 H189 0.9300 . ?
C189 C184 1.3900 . ?

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
N12 Cu1 N13 179.6(10) . . ?
N14 Cu2 N9 177.6(10) . . ?
N11 Cu3 N10 178.5(11) . . ?
N10 N9 Cu2 112.7(17) . . ?
C44 N9 Cu2 146(2) . . ?
C44 N9 N10 101(2) . . ?
N9 N10 Cu3 124.8(18) . . ?
C46 N10 Cu3 127(2) . . ?
C46 N10 N9 107(2) . . ?
C23 N12 Cu1 137.0(12) . . ?
C23 N12 N11 108.0 . . ?
N11 N12 Cu1 114.6(12) . . ?
N12 C23 C22 121(2) . . ?
C24 C23 N12 108.0 . . ?
C24 C23 C22 131(2) . . ?
C23 C24 C25 108.0 . . ?
C23 C24 C27 119.8(19) . . ?
C25 C24 C27 132.2(19) . . ?
C24 C25 N11 108.0 . . ?
C26 C25 C24 129(2) . . ?
C26 C25 N11 123(2) . . ?
N12 N11 Cu3 124.6(12) . . ?
N12 N11 C25 108.0 . . ?
C25 N11 Cu3 127.4(12) . . ?
C12 N15 C9 126(3) . . ?
C17 N15 C9 126(3) . . ?
C17 N15 C12 107(3) . . ?
C51 N17 C04T 126(3) . . ?
C51 N17 C63 113(3) . . ?
C63 N17 C04T 120(3) . . ?
C31 N18 C30 128(3) . . ?
C42 N18 C30 132(3) . . ?
C42 N18 C31 100(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N13 C4 C3 108.0 . . ?
N13 C4 C5 119(2) . . ?
C3 C4 C5 133(2) . . ?
C4 N13 Cu1 131.2(13) . . ?
C4 N13 N14 108.0 . . ?
N14 N13 Cu1 120.7(13) . . ?
N13 N14 Cu2 120.3(13) . . ?
N13 N14 C2 108.0 . . ?
C2 N14 Cu2 131.7(13) . . ?
N14 C2 C1 121.0(19) . . ?
C3 C2 C1 130.9(18) . . ?
C3 C2 N14 108.0 . . ?
C4 C3 C6 123.5(18) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 C6 128.5(18) . . ?
N17 C04T H04A 108.8 . . ?
N17 C04T H04B 108.8 . . ?
N17 C04T C50 114(3) . . ?
H04A C04T H04B 107.7 . . ?
C50 C04T H04A 108.8 . . ?
C50 C04T H04B 108.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 107.3 . . ?
C3 C6 H6B 107.3 . . ?
C3 C6 C7 120.0(18) . . ?
H6A C6 H6B 106.9 . . ?
C7 C6 H6A 107.3 . . ?
C7 C6 H6B 107.3 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114(2) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C7 117(2) . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
N15 C9 C8 119(2) . . ?
N15 C9 H9A 107.5 . . ?
N15 C9 H9B 107.5 . . ?
C8 C9 H9A 107.5 . . ?
C8 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
C11 C12 N15 128(2) . . ?
C11 C12 C13 120.0 . . ?
C13 C12 N15 112(2) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C15 C10 C11 120.0 . . ?
C15 C10 H10 120.0 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C16 102(2) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C16 138(2) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
N15 C17 C18 130(2) . . ?
N15 C17 C16 110(2) . . ?
C18 C17 C16 120.0 . . ?
C17 C16 C13 108(2) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 C13 132(2) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 108.1 . . ?
C24 C27 H27B 108.1 . . ?
C24 C27 C28 117(3) . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C27 C28 H28A 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
C29 C28 C27 119(3) . . ?
C29 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C28 C29 H29A 107.2 . . ?
C28 C29 H29B 107.2 . . ?
C28 C29 C30 120(3) . . ?
H29A C29 H29B 106.9 . . ?
C30 C29 H29A 107.2 . . ?
C30 C29 H29B 107.2 . . ?
N18 C30 C29 116(3) . . ?
N18 C30 H30A 108.4 . . ?
N18 C30 H30B 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
N18 C31 C32 117(2) . . ?
N18 C31 C36 123(2) . . ?
N18 C31 C42 39.6(15) . . ?
N18 C31 C37 81.0(17) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C42 156.1(15) . . ?
C32 C31 C37 162.2(11) . . ?
C36 C31 C42 83.7(14) . . ?
C36 C31 C37 42.4(11) . . ?
C37 C31 C42 41.4(6) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.00(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.00(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C37 C36 C31 91(2) . . ?
C37 C36 C35 149(2) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.00(5) . . ?
C40 C41 H41 120.0 . . ?
N18 C42 C31 40.2(15) . . ?
N18 C42 C41 134(2) . . ?
N18 C42 C37 106(2) . . ?
C41 C42 C31 172.2(13) . . ?
C37 C42 C31 65.9(14) . . ?
C37 C42 C41 120.0 . . ?
C36 C37 C31 46.4(11) . . ?
C36 C37 C42 119(2) . . ?
C36 C37 C38 121(2) . . ?
C42 C37 C31 72.8(13) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 C31 166.2(13) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.00(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N9 C44 C43 108(3) . . ?
N9 C44 C45 121(3) . . ?
N9 C44 C46 82(2) . . ?
C43 C44 C46 168(3) . . ?
C45 C44 C43 131(3) . . ?
C45 C44 C46 38.9(17) . . ?
C44 C45 C46 102(3) . . ?
C44 C45 C61 127(3) . . ?
C46 C45 C61 131(3) . . ?
N10 C46 C44 69.9(16) . . ?
N10 C46 C47 125(2) . . ?
C45 C46 N10 109(2) . . ?
C45 C46 C44 38.8(15) . . ?
C45 C46 C47 125(3) . . ?
C47 C46 C44 164(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C61 C49 H49A 109.8 . . ?
C61 C49 H49B 109.8 . . ?
C61 C49 C50 109(2) . . ?
C04T C50 C49 118(3) . . ?
C04T C50 H50A 107.9 . . ?
C04T C50 H50B 107.9 . . ?
C49 C50 H50A 107.9 . . ?
C49 C50 H50B 107.9 . . ?
H50A C50 H50B 107.2 . . ?
N17 C51 C52 137(2) . . ?
N17 C51 C56 103(2) . . ?
C52 C51 C56 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C57 113.0(19) . . ?
C55 C56 C51 120.0 . . ?
C55 C56 C57 127.0(19) . . ?
C58 C57 C56 137.9(18) . . ?
C58 C57 C63 120.0 . . ?
C63 C57 C56 102.1(18) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C62 120.0 . . ?
C62 C60 H60 120.0 . . ?
C60 C62 H62 120.0 . . ?
C60 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C57 C63 N17 108.5(19) . . ?
C62 C63 N17 131(2) . . ?
C62 C63 C57 120.0 . . ?
C45 C61 H61A 110.3 . . ?
C45 C61 H61B 110.3 . . ?
C49 C61 C45 107(2) . . ?
C49 C61 H61A 110.3 . . ?
C49 C61 H61B 110.3 . . ?
H61A C61 H61B 108.5 . . ?
N1 Cu4 N6 176.5(9) . . ?
N2 Cu5 N3 177.2(9) . . ?
N4 Cu6 N5 175.2(9) . . ?
N2 N1 Cu4 123.7(11) . . ?
C109 N1 Cu4 128.2(11) . . ?
C109 N1 N2 108.0 . . ?
N1 N2 Cu5 118.4(11) . . ?
N1 N2 C107 108.0 . . ?
C107 N2 Cu5 133.5(11) . . ?
N2 C107 C106 118.6(16) . . ?
C108 C107 N2 108.0 . . ?
C108 C107 C106 133.1(16) . . ?
C107 C108 C109 108.0 . . ?
C107 C108 C111 124.5(18) . . ?
C109 C108 C111 127.4(19) . . ?
N1 C109 C108 108.0 . . ?
N1 C109 C110 125.1(18) . . ?
C108 C109 C110 126.8(18) . . ?
C88 N4 Cu6 132.7(11) . . ?
C88 N4 N3 108.0 . . ?
N3 N4 Cu6 119.3(11) . . ?
N4 C88 C87 108.0 . . ?
N4 C88 C89 116.4(18) . . ?
C87 C88 C89 135.6(18) . . ?
C88 C87 C90 124.4(19) . . ?
C86 C87 C88 108.0 . . ?
C86 C87 C90 127.2(19) . . ?
C87 C86 N3 108.0 . . ?
C87 C86 C85 129.1(19) . . ?
N3 C86 C85 122.8(19) . . ?
N4 N3 Cu5 119.0(11) . . ?
N4 N3 C86 108.0 . . ?
C86 N3 Cu5 133.0(11) . . ?
N6 N5 Cu6 116.2(12) . . ?
N6 N5 C67 108.0 . . ?
C67 N5 Cu6 135.8(12) . . ?
N5 N6 Cu4 122.5(12) . . ?
C65 N6 Cu4 128.5(12) . . ?
C65 N6 N5 108.0 . . ?
N6 C65 C66 108.0 . . ?
N6 C65 C64 123.2(19) . . ?
C66 C65 C64 128.7(18) . . ?
C65 C66 C69 128(2) . . ?
C67 C66 C65 108.0 . . ?
C67 C66 C69 124.3(19) . . ?
N5 C67 C68 114.8(18) . . ?
C66 C67 N5 108.0 . . ?
C66 C67 C68 137.1(18) . . ?
C120 N7 C114 114(2) . . ?
C126 N7 C114 137(2) . . ?
C126 N7 C120 109(2) . . ?
C94 N8 C93 128(3) . . ?
C105 N8 C93 131(3) . . ?
C105 N8 C94 101(3) . . ?
C72 N16 C79 119(2) . . ?
C73 N16 C72 129(3) . . ?
C73 N16 C79 111(2) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.0 . . ?
C66 C69 H69B 109.0 . . ?
C66 C69 C70 113(3) . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 H69A 109.0 . . ?
C70 C69 H69B 109.0 . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 110.4 . . ?
C69 C70 C71 107(3) . . ?
H70A C70 H70B 108.6 . . ?
C71 C70 H70A 110.4 . . ?
C71 C70 H70B 110.4 . . ?
C70 C71 H71A 110.2 . . ?
C70 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 C70 108(3) . . ?
C72 C71 H71A 110.2 . . ?
C72 C71 H71B 110.2 . . ?
N16 C72 C71 106(2) . . ?
N16 C72 H72A 110.5 . . ?
N16 C72 H72B 110.5 . . ?
C71 C72 H72A 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.00(6) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.00(6) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C80 133(2) . . ?
C73 C78 C77 120.0 . . ?
C73 C78 C80 106(2) . . ?
N16 C73 C74 129(2) . . ?
N16 C73 C78 111(2) . . ?
C78 C73 C74 120.0 . . ?
C84 C79 N16 131.2(18) . . ?
C84 C79 C80 120.0 . . ?
C80 C79 N16 108.4(18) . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C79 C80 C78 103.7(18) . . ?
C81 C80 C78 136.3(18) . . ?
C81 C80 C79 120.0 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 108.6 . . ?
C87 C90 H90B 108.6 . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 C87 115(3) . . ?
C91 C90 H90A 108.6 . . ?
C91 C90 H90B 108.6 . . ?
C90 C91 H91A 109.0 . . ?
C90 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C92 C91 C90 113(3) . . ?
C92 C91 H91A 109.0 . . ?
C92 C91 H91B 109.0 . . ?
C91 C92 H92A 109.4 . . ?
C91 C92 H92B 109.4 . . ?
C91 C92 C93 111(3) . . ?
H92A C92 H92B 108.0 . . ?
C93 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
N8 C93 C92 115(3) . . ?
N8 C93 H93A 108.5 . . ?
N8 C93 H93B 108.5 . . ?
C92 C93 H93A 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 N8 126(2) . . ?
C95 C94 C99 120.0 . . ?
C99 C94 N8 114(2) . . ?
C98 C99 C94 120.0 . . ?
C100 C99 C94 103.3(18) . . ?
C100 C99 C98 136.7(18) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
N8 C105 C104 128(2) . . ?
N8 C105 C100 112(2) . . ?
C104 C105 C100 120.0 . . ?
C105 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C99 C100 C105 109.8(19) . . ?
C99 C100 C101 130.2(19) . . ?
C101 C100 C105 120.0 . . ?
C107 C106 H10A 109.5 . . ?
C107 C106 H10B 109.5 . . ?
C107 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.2 . . ?
C108 C111 H11E 109.2 . . ?
H11D C111 H11E 107.9 . . ?
C112 C111 C108 112(2) . . ?
C112 C111 H11D 109.2 . . ?
C112 C111 H11E 109.2 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 C113 111(3) . . ?
H11F C112 H11G 108.1 . . ?
C113 C112 H11F 109.5 . . ?
C113 C112 H11G 109.5 . . ?
C112 C113 H11H 108.7 . . ?
C112 C113 H11I 108.7 . . ?
H11H C113 H11I 107.6 . . ?
C114 C113 C112 114(2) . . ?
C114 C113 H11H 108.7 . . ?
C114 C113 H11I 108.7 . . ?
N7 C114 H11J 110.3 . . ?
N7 C114 H11K 110.3 . . ?
C113 C114 N7 107(2) . . ?
C113 C114 H11J 110.3 . . ?
C113 C114 H11K 110.3 . . ?
H11J C114 H11K 108.6 . . ?
C120 C119 C118 120.0 . . ?
C121 C119 C120 113.0(17) . . ?
C121 C119 C118 127.0(18) . . ?
N7 C120 C119 104.4(18) . . ?
N7 C120 C115 135.6(18) . . ?
C115 C120 C119 120.0 . . ?
C120 C115 H115 120.0 . . ?
C116 C115 C120 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C117 C118 H118 120.0 . . ?
N7 C126 C121 113(2) . . ?
N7 C126 C125 127(2) . . ?
C121 C126 C125 120.0 . . ?
C119 C121 C126 100.8(18) . . ?
C119 C121 C122 138.8(18) . . ?
C126 C121 C122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
N30 Cu7 N29 177.7(10) . . ?
N32 Cu8 N31 179.4(8) . . ?
N33 Cu9 N28 175.2(11) . . ?
N29 N28 Cu9 125(2) . . ?
C193 N28 Cu9 128(2) . . ?
C193 N28 N29 107.3(19) . . ?
N28 N29 Cu7 113.8(18) . . ?
N28 N29 C191 106(2) . . ?
C191 N29 Cu7 140(2) . . ?
C212 N33 Cu9 124.2(9) . . ?
C212 N33 N32 108.0 . . ?
N32 N33 Cu9 127.8(9) . . ?
N33 C212 C213 108.0 . . ?
N33 C212 C211 128.0(14) . . ?
C213 C212 C211 123.9(14) . . ?
C212 C213 C214 108.0 . . ?
C212 C213 C216 134.1(17) . . ?
C214 C213 C216 117.7(17) . . ?
C213 C214 N32 108.0 . . ?
C213 C214 C215 141.0(16) . . ?
N32 C214 C215 109.8(16) . . ?
N33 N32 Cu8 112.8(9) . . ?
C214 N32 Cu8 139.2(9) . . ?
C214 N32 N33 108.0 . . ?
C220 N34 C219 125(3) . . ?
C220 N34 C231 110(2) . . ?
C231 N34 C219 125(2) . . ?
C240 N35 C241 123(3) . . ?
C252 N35 C240 138(3) . . ?
C252 N35 C241 99(3) . . ?
C204 N36 C198 123(3) . . ?
C210 N36 C198 122(3) . . ?
C210 N36 C204 112(2) . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C191 C190 H19A 109.5 . . ?
C191 C190 H19B 109.5 . . ?
C191 C190 H19C 109.5 . . ?
N29 C191 C190 111(2) . . ?
C192 C191 N29 110(2) . . ?
C192 C191 C190 138(2) . . ?
C191 C192 C193 112(2) . . ?
C191 C192 C195 122(3) . . ?
C193 C192 C195 125(3) . . ?
N28 C193 C192 104(3) . . ?
N28 C193 C194 124(2) . . ?
C192 C193 C194 132(3) . . ?
C193 C194 H19D 109.5 . . ?
C193 C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19D C194 H19E 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C192 C195 H19G 107.1 . . ?
C192 C195 H19H 107.1 . . ?
H19G C195 H19H 106.8 . . ?
C196 C195 C192 121(2) . . ?
C196 C195 H19G 107.1 . . ?
C196 C195 H19H 107.1 . . ?
C195 C196 H19I 110.3 . . ?
C195 C196 H19J 110.3 . . ?
C195 C196 C197 107(2) . . ?
H19I C196 H19J 108.6 . . ?
C197 C196 H19I 110.3 . . ?
C197 C196 H19J 110.3 . . ?
C196 C197 H19K 110.8 . . ?
C196 C197 H19L 110.8 . . ?
H19K C197 H19L 108.9 . . ?
C198 C197 C196 105(2) . . ?
C198 C197 H19K 110.8 . . ?
C198 C197 H19L 110.8 . . ?
N36 C198 H19M 109.0 . . ?
N36 C198 H19N 109.0 . . ?
C197 C198 N36 113(3) . . ?
C197 C198 H19M 109.0 . . ?
C197 C198 H19N 109.0 . . ?
H19M C198 H19N 107.8 . . ?
C199 C204 N36 127.4(19) . . ?
C199 C204 C203 120.0 . . ?
C203 C204 N36 112.3(19) . . ?
C204 C199 H199 120.0 . . ?
C204 C199 C200 120.0 . . ?
C200 C199 H199 120.0 . . ?
C199 C200 H200 120.0 . . ?
C201 C200 C199 120.0 . . ?
C201 C200 H200 120.0 . . ?
C200 C201 H201 120.0 . . ?
C200 C201 C202 120.0 . . ?
C202 C201 H201 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C205 96.3(17) . . ?
C202 C203 C204 120.0 . . ?
C202 C203 C205 143.6(17) . . ?
N36 C210 C205 104(2) . . ?
N36 C210 C209 136(2) . . ?
C205 C210 C209 120.0 . . ?
C210 C205 C203 114.4(19) . . ?
C206 C205 C203 125.4(19) . . ?
C206 C205 C210 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 . . ?
C207 C208 H208 120.0 . . ?
C207 C208 C209 120.0 . . ?
C209 C208 H208 120.0 . . ?
C210 C209 H209 120.0 . . ?
C208 C209 C210 120.0 . . ?
C208 C209 H209 120.0 . . ?
C212 C211 H21A 109.5 . . ?
C212 C211 H21B 109.5 . . ?
C212 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C214 C215 H21D 109.5 . . ?
C214 C215 H21E 109.5 . . ?
C214 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
C213 C216 H21G 110.3 . . ?
C213 C216 H21H 110.3 . . ?
H21G C216 H21H 108.6 . . ?
C217 C216 C213 107(2) . . ?
C217 C216 H21G 110.3 . . ?
C217 C216 H21H 110.3 . . ?
C216 C217 H21I 109.2 . . ?
C216 C217 H21J 109.2 . . ?
C216 C217 C218 112(3) . . ?
H21I C217 H21J 107.9 . . ?
C218 C217 H21I 109.2 . . ?
C218 C217 H21J 109.2 . . ?
C217 C218 H21K 106.8 . . ?
C217 C218 H21L 106.8 . . ?
H21K C218 H21L 106.7 . . ?
C219 C218 C217 122(3) . . ?
C219 C218 H21K 106.8 . . ?
C219 C218 H21L 106.8 . . ?
N34 C219 C218 113(3) . . ?
N34 C219 H21M 108.9 . . ?
N34 C219 H21N 108.9 . . ?
C218 C219 H21M 108.9 . . ?
C218 C219 H21N 108.9 . . ?
H21M C219 H21N 107.7 . . ?
C220 C221 H221 120.0 . . ?
C220 C221 C222 120.0 . . ?
C222 C221 H221 120.0 . . ?
N34 C220 C221 131(2) . . ?
N34 C220 C225 109(2) . . ?
C221 C220 C225 120.0 . . ?
C220 C225 C226 108.7(18) . . ?
C224 C225 C220 120.0 . . ?
C224 C225 C226 131.2(18) . . ?
C225 C224 H224 120.0 . . ?
C225 C224 C223 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C223 H223 120.0 . . ?
C224 C223 C222 120.0 . . ?
C222 C223 H223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H222 120.0 . . ?
C228 C227 H227 120.0 . . ?
C228 C227 C231 120.0 . . ?
C231 C227 H227 120.0 . . ?
C227 C228 H228 120.0 . . ?
C227 C228 C229 120.0 . . ?
C229 C228 H228 120.0 . . ?
C228 C229 H229 120.0 . . ?
C230 C229 C228 120.0 . . ?
C230 C229 H229 120.0 . . ?
C229 C230 H230 120.0 . . ?
C229 C230 C226 120.0 . . ?
C226 C230 H230 120.0 . . ?
C230 C226 C225 136.7(18) . . ?
C231 C226 C225 103.3(18) . . ?
C231 C226 C230 120.0 . . ?
N34 C231 C227 130.4(19) . . ?
N34 C231 C226 109.5(19) . . ?
C226 C231 C227 120.0 . . ?
H23A C232 H23B 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
C233 C232 H23A 109.5 . . ?
C233 C232 H23B 109.5 . . ?
C233 C232 H23C 109.5 . . ?
N30 C233 C232 117.6(19) . . ?
N30 C233 C234 108.0 . . ?
C234 C233 C232 134.4(19) . . ?
C233 N30 Cu7 133.9(11) . . ?
N31 N30 Cu7 117.4(11) . . ?
N31 N30 C233 108.0 . . ?
N30 N31 Cu8 123.3(11) . . ?
N30 N31 C235 108.0 . . ?
C235 N31 Cu8 128.6(11) . . ?
N31 C235 C236 120.6(19) . . ?
C234 C235 N31 108.0 . . ?
C234 C235 C236 131.4(19) . . ?
C233 C234 C235 108.0 . . ?
C233 C234 C237 118.0(18) . . ?
C235 C234 C237 133.9(18) . . ?
C235 C236 H23D 109.5 . . ?
C235 C236 H23E 109.5 . . ?
C235 C236 H23F 109.5 . . ?
H23D C236 H23E 109.5 . . ?
H23D C236 H23F 109.5 . . ?
H23E C236 H23F 109.5 . . ?
C234 C237 H23G 107.8 . . ?
C234 C237 H23H 107.8 . . ?
H23G C237 H23H 107.2 . . ?
C238 C237 C234 118(3) . . ?
C238 C237 H23G 107.8 . . ?
C238 C237 H23H 107.8 . . ?
C237 C238 H23I 109.1 . . ?
C237 C238 H23J 109.1 . . ?
C237 C238 C239 112(3) . . ?
H23I C238 H23J 107.9 . . ?
C239 C238 H23I 109.1 . . ?
C239 C238 H23J 109.1 . . ?
C238 C239 H23K 109.1 . . ?
C238 C239 H23L 109.1 . . ?
H23K C239 H23L 107.8 . . ?
C240 C239 C238 113(3) . . ?
C240 C239 H23K 109.1 . . ?
C240 C239 H23L 109.1 . . ?
N35 C240 C239 109(3) . . ?
N35 C240 H24A 109.8 . . ?
N35 C240 H24B 109.8 . . ?
C239 C240 H24A 109.8 . . ?
C239 C240 H24B 109.8 . . ?
H24A C240 H24B 108.3 . . ?
N35 C241 C247 79(2) . . ?
C242 C241 N35 120(2) . . ?
C242 C241 C246 120.0 . . ?
C242 C241 C247 160.4(10) . . ?
C246 C241 N35 120(2) . . ?
C246 C241 C247 40.5(10) . . ?
C241 C242 H242 120.0 . . ?
C243 C242 C241 120.0 . . ?
C243 C242 H242 120.0 . . ?
C242 C243 H243 120.0 . . ?
C242 C243 C244 120.0 . . ?
C244 C243 H243 120.0 . . ?
C243 C244 H244 120.0 . . ?
C245 C244 C243 120.0 . . ?
C245 C244 H244 120.0 . . ?
C244 C245 H245 120.0 . . ?
C244 C245 C246 120.0 . . ?
C246 C245 H245 120.0 . . ?
C245 C246 C241 120.0 . . ?
C247 C246 C241 97(2) . . ?
C247 C246 C245 143(2) . . ?
C246 C247 C241 42.9(10) . . ?
C246 C247 C248 124(2) . . ?
C246 C247 C252 116(2) . . ?
C248 C247 C241 166.9(14) . . ?
C248 C247 C252 120.0 . . ?
C252 C247 C241 72.8(13) . . ?
C247 C248 H248 120.0 . . ?
C247 C248 C249 120.0 . . ?
C249 C248 H248 120.0 . . ?
C248 C249 H249 120.0 . . ?
C250 C249 C248 120.0 . . ?
C250 C249 H249 120.0 . . ?
C249 C250 H250 120.0 . . ?
C249 C250 C251 120.0 . . ?
C251 C250 H250 120.0 . . ?
C250 C251 H251 120.0 . . ?
C250 C251 C252 120.0 . . ?
C252 C251 H251 120.0 . . ?
N35 C252 C247 109(2) . . ?
N35 C252 C251 131(2) . . ?
C251 C252 C247 120.0 . . ?
N21 Cu10 N20 178.3(10) . . ?
N23 Cu11 N22 176.5(9) . . ?
N19 Cu12 N24 176.0(9) . . ?
N22 N21 Cu10 121.9(12) . . ?
N22 N21 C149 108.0 . . ?
C149 N21 Cu10 129.8(12) . . ?
N21 N22 Cu11 118.2(12) . . ?
N21 N22 C151 108.0 . . ?
C151 N22 Cu11 133.6(12) . . ?
N22 C151 C152 122.0(19) . . ?
C150 C151 N22 108.0 . . ?
C150 C151 C152 130.0(19) . . ?
C151 C150 C153 125.8(18) . . ?
C149 C150 C151 108.0 . . ?
C149 C150 C153 126.1(18) . . ?
N21 C149 C148 120.3(19) . . ?
C150 C149 N21 108.0 . . ?
C150 C149 C148 131.7(19) . . ?
N24 N23 Cu11 121.4(14) . . ?
C172 N23 Cu11 130.6(14) . . ?
C172 N23 N24 108.0 . . ?
N23 N24 Cu12 115.3(13) . . ?
C170 N24 Cu12 136.5(13) . . ?
C170 N24 N23 108.0 . . ?
N24 C170 C169 113.7(19) . . ?
C171 C170 N24 108.0 . . ?
C171 C170 C169 138(2) . . ?
C170 C171 C172 108.0 . . ?
C170 C171 C174 116(2) . . ?
C172 C171 C174 136(2) . . ?
C171 C172 N23 108.0 . . ?
C173 C172 N23 129(2) . . ?
C173 C172 C171 122(2) . . ?
C136 N25 C135 129(3) . . ?
C147 N25 C135 122(3) . . ?
C147 N25 C136 109(2) . . ?
C157 N26 C156 129(3) . . ?
C157 N26 C168 115(3) . . ?
C168 N26 C156 115(3) . . ?
C178 N27 C177 130(2) . . ?
C178 N27 C185 106(2) . . ?
C185 N27 C177 125(3) . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C128 C127 H12A 109.5 . . ?
C128 C127 H12B 109.5 . . ?
C128 C127 H12C 109.5 . . ?
C129 C130 C131 133(2) . . ?
N20 C130 C129 108.0 . . ?
N20 C130 C131 119(2) . . ?
C130 C129 C132 120(2) . . ?
C128 C129 C130 108.0 . . ?
C128 C129 C132 131(2) . . ?
C129 C128 C127 132.5(18) . . ?
C129 C128 N19 108.0 . . ?
N19 C128 C127 119.2(18) . . ?
C128 N19 Cu12 132.9(13) . . ?
N20 N19 Cu12 119.1(13) . . ?
N20 N19 C128 108.0 . . ?
C130 N20 Cu10 133.3(13) . . ?
N19 N20 Cu10 118.7(13) . . ?
N19 N20 C130 108.0 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C129 C132 H13D 111.0 . . ?
C129 C132 H13E 111.0 . . ?
C129 C132 C133 104(2) . . ?
H13D C132 H13E 109.0 . . ?
C133 C132 H13D 111.0 . . ?
C133 C132 H13E 111.0 . . ?
C132 C133 H13F 109.8 . . ?
C132 C133 H13G 109.8 . . ?
H13F C133 H13G 108.3 . . ?
C134 C133 C132 109(2) . . ?
C134 C133 H13F 109.8 . . ?
C134 C133 H13G 109.8 . . ?
C133 C134 H13H 108.5 . . ?
C133 C134 H13I 108.5 . . ?
H13H C134 H13I 107.5 . . ?
C135 C134 C133 115(2) . . ?
C135 C134 H13H 108.5 . . ?
C135 C134 H13I 108.5 . . ?
N25 C135 C134 111(2) . . ?
N25 C135 H13J 109.4 . . ?
N25 C135 H13K 109.4 . . ?
C134 C135 H13J 109.4 . . ?
C134 C135 H13K 109.4 . . ?
H13J C135 H13K 108.0 . . ?
C137 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 H137 120.0 . . ?
N25 C136 C137 127(2) . . ?
N25 C136 C141 113(2) . . ?
N25 C136 C142 72.7(17) . . ?
C137 C136 C141 120.0 . . ?
C137 C136 C142 160.2(11) . . ?
C141 C136 C142 40.4(11) . . ?
C140 C141 C136 120.0 . . ?
C142 C141 C136 97(2) . . ?
C142 C141 C140 143(2) . . ?
C141 C140 H140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C139 C140 H140 120.0 . . ?
C138 C139 H139 120.0 . . ?
C140 C139 C138 120.0 . . ?
C140 C139 H139 120.0 . . ?
C144 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H143 120.0 . . ?
C141 C142 C136 43.1(12) . . ?
C141 C142 C143 120(2) . . ?
C141 C142 C147 119(2) . . ?
C143 C142 C136 163.4(16) . . ?
C147 C142 C136 76.5(16) . . ?
C147 C142 C143 120.0 . . ?
N25 C147 C142 102(2) . . ?
N25 C147 C146 138(3) . . ?
C142 C147 C146 120.0 . . ?
C145 C146 H146 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H146 120.0 . . ?
C149 C148 H14A 109.5 . . ?
C149 C148 H14B 109.5 . . ?
C149 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C150 C153 H15D 108.6 . . ?
C150 C153 H15E 108.6 . . ?
H15D C153 H15E 107.6 . . ?
C154 C153 C150 115(2) . . ?
C154 C153 H15D 108.6 . . ?
C154 C153 H15E 108.6 . . ?
C153 C154 H15F 109.9 . . ?
C153 C154 H15G 109.9 . . ?
C153 C154 C155 109(2) . . ?
H15F C154 H15G 108.3 . . ?
C155 C154 H15F 109.9 . . ?
C155 C154 H15G 109.9 . . ?
C154 C155 H15H 108.8 . . ?
C154 C155 H15I 108.8 . . ?
C154 C155 C156 114(3) . . ?
H15H C155 H15I 107.7 . . ?
C156 C155 H15H 108.8 . . ?
C156 C155 H15I 108.8 . . ?
N26 C156 C155 109(3) . . ?
N26 C156 H15J 109.8 . . ?
N26 C156 H15K 109.8 . . ?
C155 C156 H15J 109.8 . . ?
C155 C156 H15K 109.8 . . ?
H15J C156 H15K 108.3 . . ?
C157 C162 C161 120.0 . . ?
C157 C162 C163 118.0(19) . . ?
C161 C162 C163 122.0(19) . . ?
N26 C157 C162 99(2) . . ?
N26 C157 C158 141(2) . . ?
C158 C157 C162 120.0 . . ?
C157 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C160 C159 H159 120.0 . . ?
C159 C160 H160 120.0 . . ?
C161 C160 C159 120.0 . . ?
C161 C160 H160 120.0 . . ?
C162 C161 H161 120.0 . . ?
C160 C161 C162 120.0 . . ?
C160 C161 H161 120.0 . . ?
C167 C166 H166 120.0 . . ?
C167 C166 C165 120.0 . . ?
C165 C166 H166 120.0 . . ?
C166 C167 H167 120.0 . . ?
C166 C167 C168 120.0 . . ?
C168 C167 H167 120.0 . . ?
N26 C168 C167 128(2) . . ?
N26 C168 C163 112(2) . . ?
C163 C168 C167 120.0 . . ?
C168 C163 C162 95.9(18) . . ?
C168 C163 C164 120.0 . . ?
C164 C163 C162 144.0(18) . . ?
C163 C164 H164 120.0 . . ?
C163 C164 C165 120.0 . . ?
C165 C164 H164 120.0 . . ?
C166 C165 H165 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 H165 120.0 . . ?
C170 C169 H16A 109.5 . . ?
C170 C169 H16B 109.5 . . ?
C170 C169 H16C 109.5 . . ?
H16A C169 H16B 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
C172 C173 H17A 109.5 . . ?
C172 C173 H17B 109.5 . . ?
C172 C173 H17C 109.5 . . ?
H17A C173 H17B 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C171 C174 H17D 108.0 . . ?
C171 C174 H17E 108.0 . . ?
C171 C174 C175 117(2) . . ?
H17D C174 H17E 107.2 . . ?
C175 C174 H17D 108.0 . . ?
C175 C174 H17E 108.0 . . ?
C174 C175 H17F 107.2 . . ?
C174 C175 H17G 107.2 . . ?
H17F C175 H17G 106.8 . . ?
C176 C175 C174 120(3) . . ?
C176 C175 H17F 107.2 . . ?
C176 C175 H17G 107.2 . . ?
C175 C176 H17H 109.9 . . ?
C175 C176 H17I 109.9 . . ?
H17H C176 H17I 108.3 . . ?
C177 C176 C175 109(3) . . ?
C177 C176 H17H 109.9 . . ?
C177 C176 H17I 109.9 . . ?
N27 C177 H17J 108.6 . . ?
N27 C177 H17K 108.6 . . ?
C176 C177 N27 115(3) . . ?
C176 C177 H17J 108.6 . . ?
C176 C177 H17K 108.6 . . ?
H17J C177 H17K 107.6 . . ?
C183 C178 N27 114.9(18) . . ?
C183 C178 C179 120.0 . . ?
C179 C178 N27 125.0(18) . . ?
C178 C183 C184 100.9(17) . . ?
C182 C183 C178 120.0 . . ?
C182 C183 C184 139.1(17) . . ?
C183 C182 H182 120.0 . . ?
C183 C182 C181 120.0 . . ?
C181 C182 H182 120.0 . . ?
C182 C181 H181 120.0 . . ?
C182 C181 C180 120.0 . . ?
C180 C181 H181 120.0 . . ?
C181 C180 H180 120.0 . . ?
C179 C180 C181 120.0 . . ?
C179 C180 H180 120.0 . . ?
C178 C179 H179 120.0 . . ?
C180 C179 C178 120.0 . . ?
C180 C179 H179 120.0 . . ?
C186 C185 N27 132(2) . . ?
C186 C185 C184 120.0 . . ?
C184 C185 N27 108(2) . . ?
C185 C186 H186 120.0 . . ?
C187 C186 C185 120.0 . . ?
C187 C186 H186 120.0 . . ?
C186 C187 H187 120.0 . . ?
C186 C187 C188 120.0 . . ?
C188 C187 H187 120.0 . . ?
C187 C188 H188 120.0 . . ?
C187 C188 C189 120.0 . . ?
C189 C188 H188 120.0 . . ?
C188 C189 H189 120.0 . . ?
C184 C189 C188 120.0 . . ?
C184 C189 H189 120.0 . . ?
C185 C184 C183 111.0(19) . . ?
C189 C184 C183 129.0(19) . . ?
C189 C184 C185 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
Cu1 N12 C23 C24 -172.3(18) . . . . ?
Cu1 N12 C23 C22 3(3) . . . . ?
Cu1 N12 N11 Cu3 -6.2(16) . . . . ?
Cu1 N12 N11 C25 174.2(13) . . . . ?
Cu1 N13 N14 Cu2 3.7(18) . . . . ?
Cu1 N13 N14 C2 -176.4(15) . . . . ?
Cu2 N9 N10 Cu3 -7(3) . . . . ?
Cu2 N9 N10 C46 -174.0(16) . . . . ?
Cu2 N9 C44 C43 4(5) . . . . ?
Cu2 N9 C44 C45 177(3) . . . . ?
Cu2 N9 C44 C46 178(3) . . . . ?
Cu2 N14 C2 C1 -4(3) . . . . ?
Cu2 N14 C2 C3 180(2) . . . . ?
Cu3 N10 C46 C44 -171(2) . . . . ?
Cu3 N10 C46 C45 -174(2) . . . . ?
Cu3 N10 C46 C47 15(4) . . . . ?
N9 N10 C46 C44 -4.9(18) . . . . ?
N9 N10 C46 C45 -8(3) . . . . ?
N9 N10 C46 C47 -179(2) . . . . ?
N9 C44 C45 C46 1(4) . . . . ?
N9 C44 C45 C61 -173(3) . . . . ?
N10 N9 C44 C43 -179(2) . . . . ?
N10 N9 C44 C45 -6(4) . . . . ?
N10 N9 C44 C46 -5.1(18) . . . . ?
N12 C23 C24 C25 0.0 . . . . ?
N12 C23 C24 C27 -180(2) . . . . ?
C23 N12 N11 Cu3 179.6(15) . . . . ?
C23 N12 N11 C25 0.0 . . . . ?
C23 C24 C25 N11 0.0 . . . . ?
C23 C24 C25 C26 -180(3) . . . . ?
C23 C24 C27 C28 82(3) . . . . ?
C24 C25 N11 Cu3 -179.6(16) . . . . ?
C24 C25 N11 N12 0.0 . . . . ?
C24 C27 C28 C29 -162(3) . . . . ?
C25 C24 C27 C28 -98(3) . . . . ?
N11 N12 C23 C24 0.0 . . . . ?
N11 N12 C23 C22 175(2) . . . . ?
N15 C12 C11 C10 179(3) . . . . ?
N15 C12 C13 C14 -179(3) . . . . ?
N15 C12 C13 C16 0(2) . . . . ?
N15 C17 C16 C13 1(2) . . . . ?
N15 C17 C16 C21 -177(3) . . . . ?
N17 C04T C50 C49 -61(4) . . . . ?
N17 C51 C52 C53 172(3) . . . . ?
N17 C51 C56 C55 -174.4(18) . . . . ?
N17 C51 C56 C57 4.6(17) . . . . ?
N18 C31 C32 C33 175(2) . . . . ?
N18 C31 C36 C35 -175(2) . . . . ?
N18 C31 C36 C37 2(2) . . . . ?
N18 C42 C37 C31 -2.2(17) . . . . ?
N18 C42 C37 C36 -2(2) . . . . ?
N18 C42 C37 C38 -176(2) . . . . ?
C1 C2 C3 C4 -176(3) . . . . ?
C1 C2 C3 C6 4(3) . . . . ?
C4 N13 N14 Cu2 -179.9(17) . . . . ?
C4 N13 N14 C2 0.0 . . . . ?
C4 C3 C6 C7 -91(3) . . . . ?
N13 C4 C3 C2 0.0 . . . . ?
N13 C4 C3 C6 -180(2) . . . . ?
N13 N14 C2 C1 176(2) . . . . ?
N13 N14 C2 C3 0.0 . . . . ?
N14 C2 C3 C4 0.0 . . . . ?
N14 C2 C3 C6 179(2) . . . . ?
C2 C3 C6 C7 89(3) . . . . ?
C3 C4 N13 Cu1 175.9(18) . . . . ?
C3 C4 N13 N14 0.0 . . . . ?
C3 C6 C7 C8 177(2) . . . . ?
C04T N17 C51 C52 5(4) . . . . ?
C04T N17 C51 C56 178(2) . . . . ?
C04T N17 C63 C57 -177(2) . . . . ?
C04T N17 C63 C62 0(4) . . . . ?
C5 C4 N13 Cu1 -6(3) . . . . ?
C5 C4 N13 N14 178(3) . . . . ?
C5 C4 C3 C2 -178(3) . . . . ?
C5 C4 C3 C6 3(3) . . . . ?
C6 C7 C8 C9 177(3) . . . . ?
C7 C8 C9 N15 -175(2) . . . . ?
C9 N15 C12 C11 12(4) . . . . ?
C9 N15 C12 C13 -169(2) . . . . ?
C9 N15 C17 C18 -8(5) . . . . ?
C9 N15 C17 C16 169(2) . . . . ?
C12 N15 C9 C8 72(4) . . . . ?
C12 N15 C17 C18 -178(2) . . . . ?
C12 N15 C17 C16 -1(3) . . . . ?
C12 C11 C10 C15 0.0 . . . . ?
C12 C13 C16 C17 -0.3(17) . . . . ?
C12 C13 C16 C21 177.3(19) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 179(2) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 C16 -179(3) . . . . ?
C14 C13 C16 C17 178(2) . . . . ?
C14 C13 C16 C21 -4(4) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C16 C21 C20 -177(3) . . . . ?
C18 C17 C16 C13 178(2) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C17 N15 C9 C8 -95(4) . . . . ?
C17 N15 C12 C11 -179(2) . . . . ?
C17 N15 C12 C13 0(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C17 N15 177(3) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C22 C23 C24 C25 -175(3) . . . . ?
C22 C23 C24 C27 6(3) . . . . ?
C26 C25 N11 Cu3 0(2) . . . . ?
C26 C25 N11 N12 180(2) . . . . ?
C27 C24 C25 N11 179(3) . . . . ?
C27 C24 C25 C26 0(3) . . . . ?
C27 C28 C29 C30 179(3) . . . . ?
C28 C29 C30 N18 -156(3) . . . . ?
C30 N18 C31 C32 4(4) . . . . ?
C30 N18 C31 C36 179(3) . . . . ?
C30 N18 C31 C42 -177(5) . . . . ?
C30 N18 C31 C37 -179(3) . . . . ?
C30 N18 C42 C31 177(5) . . . . ?
C30 N18 C42 C41 4(5) . . . . ?
C30 N18 C42 C37 180(3) . . . . ?
C31 N18 C30 C29 76(4) . . . . ?
C31 N18 C42 C41 -172.6(16) . . . . ?
C31 N18 C42 C37 3(2) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C36 C37 C42 0.4(16) . . . . ?
C31 C36 C37 C38 174.3(13) . . . . ?
C31 C42 C37 C36 -0.3(12) . . . . ?
C31 C42 C37 C38 -174.2(13) . . . . ?
C31 C37 C38 C39 -156(5) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C31 C36 C37 177.1(19) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C35 C36 C37 -175(4) . . . . ?
C35 C36 C37 C31 175(3) . . . . ?
C35 C36 C37 C42 176(2) . . . . ?
C35 C36 C37 C38 -10(4) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C36 C37 C38 C39 -174(2) . . . . ?
C41 C42 C37 C31 174.2(13) . . . . ?
C41 C42 C37 C36 174(2) . . . . ?
C41 C42 C37 C38 0.0 . . . . ?
C42 N18 C30 C29 -100(4) . . . . ?
C42 N18 C31 C32 -178.8(17) . . . . ?
C42 N18 C31 C36 -3(3) . . . . ?
C42 N18 C31 C37 -2.2(17) . . . . ?
C42 C31 C32 C33 174(3) . . . . ?
C42 C31 C36 C35 -177.4(14) . . . . ?
C42 C31 C36 C37 -0.3(10) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C37 C31 C32 C33 6(4) . . . . ?
C37 C31 C36 C35 -177.1(19) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C40 C41 C42 N18 175(3) . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C43 C44 C45 C46 173(3) . . . . ?
C43 C44 C45 C61 -1(6) . . . . ?
C44 N9 N10 Cu3 174(2) . . . . ?
C44 N9 N10 C46 8(3) . . . . ?
C44 C45 C46 N10 4(3) . . . . ?
C44 C45 C46 C47 176(3) . . . . ?
C44 C45 C61 C49 91(4) . . . . ?
C46 C44 C45 C61 -174(5) . . . . ?
C46 C45 C61 C49 -81(4) . . . . ?
C50 C49 C61 C45 176(2) . . . . ?
C51 N17 C04T C50 -68(4) . . . . ?
C51 N17 C63 C57 7(2) . . . . ?
C51 N17 C63 C62 -175.1(16) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C56 C57 C58 177.4(14) . . . . ?
C51 C56 C57 C63 -0.4(14) . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C52 C51 C56 C57 179.0(18) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C54 C55 C56 C57 -179(2) . . . . ?
C55 C56 C57 C58 -4(3) . . . . ?
C55 C56 C57 C63 178.6(12) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C56 C57 C58 C59 -178(2) . . . . ?
C56 C57 C63 N17 -4.0(17) . . . . ?
C56 C57 C63 C62 178.3(16) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C63 N17 177.8(18) . . . . ?
C58 C57 C63 C62 0.0 . . . . ?
C58 C59 C60 C62 0.0 . . . . ?
C59 C60 C62 C63 0.0 . . . . ?
C60 C62 C63 N17 -177(2) . . . . ?
C60 C62 C63 C57 0.0 . . . . ?
C63 N17 C04T C50 118(3) . . . . ?
C63 N17 C51 C52 179.8(16) . . . . ?
C63 N17 C51 C56 -7(2) . . . . ?
C63 C57 C58 C59 0.0 . . . . ?
C61 C45 C46 N10 178(3) . . . . ?
C61 C45 C46 C44 174(5) . . . . ?
C61 C45 C46 C47 -11(5) . . . . ?
C61 C49 C50 C04T -76(4) . . . . ?
Cu4 N1 N2 Cu5 6.1(18) . . . . ?
Cu4 N1 N2 C107 -176.8(15) . . . . ?
Cu4 N1 C109 C108 176.6(16) . . . . ?
Cu4 N1 C109 C110 -6(2) . . . . ?
Cu4 N6 C65 C66 -169.1(15) . . . . ?
Cu4 N6 C65 C64 14(2) . . . . ?
Cu5 N2 C107 C108 176.5(17) . . . . ?
Cu5 N2 C107 C106 -8(2) . . . . ?
Cu6 N4 C88 C87 178.2(15) . . . . ?
Cu6 N4 C88 C89 -1(2) . . . . ?
Cu6 N4 N3 Cu5 1.0(14) . . . . ?
Cu6 N4 N3 C86 -178.5(13) . . . . ?
Cu6 N5 N6 Cu4 -7.5(15) . . . . ?
Cu6 N5 N6 C65 -177.4(14) . . . . ?
Cu6 N5 C67 C66 176.7(18) . . . . ?
Cu6 N5 C67 C68 -2(2) . . . . ?
N1 N2 C107 C108 0.0 . . . . ?
N1 N2 C107 C106 175(2) . . . . ?
N2 N1 C109 C108 0.0 . . . . ?
N2 N1 C109 C110 177(3) . . . . ?
N2 C107 C108 C109 0.0 . . . . ?
N2 C107 C108 C111 176(2) . . . . ?
C107 C108 C109 N1 0.0 . . . . ?
C107 C108 C109 C110 -177(3) . . . . ?
C107 C108 C111 C112 93(3) . . . . ?
C108 C111 C112 C113 175(2) . . . . ?
C109 N1 N2 Cu5 -177.1(14) . . . . ?
C109 N1 N2 C107 0.0 . . . . ?
C109 C108 C111 C112 -92(3) . . . . ?
N4 C88 C87 C86 0.0 . . . . ?
N4 C88 C87 C90 173(2) . . . . ?
C88 N4 N3 Cu5 179.5(15) . . . . ?
C88 N4 N3 C86 0.0 . . . . ?
C88 C87 C86 N3 0.0 . . . . ?
C88 C87 C86 C85 177(3) . . . . ?
C88 C87 C90 C91 -78(3) . . . . ?
C87 C86 N3 Cu5 -179.4(17) . . . . ?
C87 C86 N3 N4 0.0 . . . . ?
C87 C90 C91 C92 -176(2) . . . . ?
C86 C87 C90 C91 93(3) . . . . ?
N3 N4 C88 C87 0.0 . . . . ?
N3 N4 C88 C89 -179(2) . . . . ?
N5 N6 C65 C66 0.0 . . . . ?
N5 N6 C65 C64 -177(2) . . . . ?
N6 N5 C67 C66 0.0 . . . . ?
N6 N5 C67 C68 -178.2(19) . . . . ?
N6 C65 C66 C67 0.0 . . . . ?
N6 C65 C66 C69 -176(2) . . . . ?
C65 C66 C67 N5 0.0 . . . . ?
C65 C66 C67 C68 178(3) . . . . ?
C65 C66 C69 C70 84(3) . . . . ?
C66 C69 C70 C71 -165(2) . . . . ?
C67 N5 N6 Cu4 169.9(14) . . . . ?
C67 N5 N6 C65 0.0 . . . . ?
C67 C66 C69 C70 -92(3) . . . . ?
N7 C120 C115 C116 180(3) . . . . ?
N7 C126 C121 C119 0(2) . . . . ?
N7 C126 C121 C122 175(2) . . . . ?
N7 C126 C125 C124 -174(3) . . . . ?
N8 C94 C99 C98 -178.4(18) . . . . ?
N8 C94 C99 C100 2.7(17) . . . . ?
N8 C105 C104 C103 180(2) . . . . ?
N8 C105 C100 C99 -0.9(19) . . . . ?
N8 C105 C100 C101 -180.0(19) . . . . ?
N16 C79 C84 C83 171(2) . . . . ?
N16 C79 C80 C78 5.5(17) . . . . ?
N16 C79 C80 C81 -173.0(18) . . . . ?
C64 C65 C66 C67 176(2) . . . . ?
C64 C65 C66 C69 1(3) . . . . ?
C69 C66 C67 N5 176(2) . . . . ?
C69 C66 C67 C68 -6(3) . . . . ?
C69 C70 C71 C72 176(2) . . . . ?
C70 C71 C72 N16 -148(3) . . . . ?
C72 N16 C73 C74 -14(4) . . . . ?
C72 N16 C73 C78 172(2) . . . . ?
C72 N16 C79 C84 12(3) . . . . ?
C72 N16 C79 C80 -176(2) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C74 C73 N16 -173(3) . . . . ?
C75 C74 C73 C78 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C76 C77 C78 C80 173(2) . . . . ?
C77 C78 C73 N16 174(2) . . . . ?
C77 C78 C73 C74 0.0 . . . . ?
C77 C78 C80 C79 -177.1(16) . . . . ?
C77 C78 C80 C81 1(3) . . . . ?
C73 N16 C72 C71 88(4) . . . . ?
C73 N16 C79 C84 -178.4(18) . . . . ?
C73 N16 C79 C80 -6(3) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C78 C80 C79 -3.3(14) . . . . ?
C73 C78 C80 C81 174.9(15) . . . . ?
C79 N16 C72 C71 -105(3) . . . . ?
C79 N16 C73 C74 177.7(16) . . . . ?
C79 N16 C73 C78 4(3) . . . . ?
C79 C84 C83 C82 0.0 . . . . ?
C84 C79 C80 C78 178.6(16) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 C78 -178(2) . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C80 C78 C73 N16 -1(2) . . . . ?
C80 C78 C73 C74 -174.8(18) . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C85 C86 N3 Cu5 4(3) . . . . ?
C85 C86 N3 N4 -177(2) . . . . ?
C89 C88 C87 C86 179(3) . . . . ?
C89 C88 C87 C90 -8(3) . . . . ?
C90 C87 C86 N3 -173(3) . . . . ?
C90 C87 C86 C85 4(3) . . . . ?
C90 C91 C92 C93 -86(3) . . . . ?
C91 C92 C93 N8 -54(4) . . . . ?
C93 N8 C94 C95 0(4) . . . . ?
C93 N8 C94 C99 179(3) . . . . ?
C93 N8 C105 C104 1(4) . . . . ?
C93 N8 C105 C100 -179(3) . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C96 C95 C94 N8 178(2) . . . . ?
C96 C95 C94 C99 0.0 . . . . ?
C95 C94 C99 C98 0.0 . . . . ?
C95 C94 C99 C100 -178.9(15) . . . . ?
C94 N8 C93 C92 -66(4) . . . . ?
C94 N8 C105 C104 -177.7(15) . . . . ?
C94 N8 C105 C100 2(2) . . . . ?
C94 C99 C98 C97 0.0 . . . . ?
C94 C99 C100 C105 -1.1(13) . . . . ?
C94 C99 C100 C101 177.9(13) . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C98 C99 C100 C105 -179.7(14) . . . . ?
C98 C99 C100 C101 -1(3) . . . . ?
C105 N8 C93 C92 116(3) . . . . ?
C105 N8 C94 C95 178.6(14) . . . . ?
C105 N8 C94 C99 -3(2) . . . . ?
C105 C104 C103 C102 0.0 . . . . ?
C104 C105 C100 C99 179.1(17) . . . . ?
C104 C105 C100 C101 0.0 . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C102 C101 C100 C99 -179(2) . . . . ?
C102 C101 C100 C105 0.0 . . . . ?
C100 C99 C98 C97 178(2) . . . . ?
C100 C105 C104 C103 0.0 . . . . ?
C106 C107 C108 C109 -174(3) . . . . ?
C106 C107 C108 C111 2(3) . . . . ?
C111 C108 C109 N1 -176(2) . . . . ?
C111 C108 C109 C110 7(3) . . . . ?
C111 C112 C113 C114 165(3) . . . . ?
C112 C113 C114 N7 175(2) . . . . ?
C114 N7 C120 C119 -179.8(19) . . . . ?
C114 N7 C120 C115 0(4) . . . . ?
C114 N7 C126 C121 178(3) . . . . ?
C114 N7 C126 C125 -8(5) . . . . ?
C119 C120 C115 C116 0.0 . . . . ?
C119 C121 C122 C123 172(3) . . . . ?
C120 N7 C114 C113 96(3) . . . . ?
C120 N7 C126 C121 2(3) . . . . ?
C120 N7 C126 C125 175.7(18) . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C120 C119 C121 C126 -1.3(18) . . . . ?
C120 C119 C121 C122 -174.3(19) . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C118 C119 C120 N7 -180(2) . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C118 C119 C121 C126 -178.9(15) . . . . ?
C118 C119 C121 C122 8(4) . . . . ?
C126 N7 C114 C113 -81(4) . . . . ?
C126 N7 C120 C119 -2(3) . . . . ?
C126 N7 C120 C115 178(2) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C121 C119 C120 N7 2(2) . . . . ?
C121 C119 C120 C115 -178(2) . . . . ?
C121 C119 C118 C117 178(3) . . . . ?
C121 C126 C125 C124 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C125 C126 C121 C119 -175(2) . . . . ?
C125 C126 C121 C122 0.0 . . . . ?
Cu7 N29 C191 C190 -3(4) . . . . ?
Cu7 N29 C191 C192 170(3) . . . . ?
Cu7 N30 N31 Cu8 -5.5(16) . . . . ?
Cu7 N30 N31 C235 171.5(14) . . . . ?
Cu8 N31 C235 C234 176.8(16) . . . . ?
Cu8 N31 C235 C236 -2(2) . . . . ?
Cu9 N28 N29 Cu7 5(3) . . . . ?
Cu9 N28 N29 C191 -177.7(18) . . . . ?
Cu9 N28 C193 C192 -179(2) . . . . ?
Cu9 N28 C193 C194 2(4) . . . . ?
Cu9 N33 C212 C213 -177.2(14) . . . . ?
Cu9 N33 C212 C211 0(2) . . . . ?
Cu9 N33 N32 Cu8 -1.9(15) . . . . ?
Cu9 N33 N32 C214 177.1(15) . . . . ?
N28 N29 C191 C190 -179(2) . . . . ?
N28 N29 C191 C192 -7(3) . . . . ?
N29 N28 C193 C192 0(3) . . . . ?
N29 N28 C193 C194 -180(3) . . . . ?
N29 C191 C192 C193 7(3) . . . . ?
N29 C191 C192 C195 175(2) . . . . ?
N33 C212 C213 C214 0.0 . . . . ?
N33 C212 C213 C216 -174(2) . . . . ?
C212 N33 N32 Cu8 -179.0(12) . . . . ?
C212 N33 N32 C214 0.0 . . . . ?
C212 C213 C214 N32 0.0 . . . . ?
C212 C213 C214 C215 -166(3) . . . . ?
C212 C213 C216 C217 84(3) . . . . ?
C213 C214 N32 Cu8 178.6(16) . . . . ?
C213 C214 N32 N33 0.0 . . . . ?
C213 C216 C217 C218 -169(2) . . . . ?
C214 C213 C216 C217 -90(3) . . . . ?
N32 N33 C212 C213 0.0 . . . . ?
N32 N33 C212 C211 177(2) . . . . ?
N34 C220 C225 C224 179(3) . . . . ?
N34 C220 C225 C226 -3(2) . . . . ?
N35 C241 C242 C243 180(2) . . . . ?
N35 C241 C246 C245 -180(2) . . . . ?
N35 C241 C246 C247 2(2) . . . . ?
N36 C204 C199 C200 -173(2) . . . . ?
N36 C204 C203 C202 174(2) . . . . ?
N36 C204 C203 C205 -3.8(19) . . . . ?
N36 C210 C205 C203 7(2) . . . . ?
N36 C210 C205 C206 -177(2) . . . . ?
N36 C210 C209 C208 176(3) . . . . ?
C190 C191 C192 C193 176(3) . . . . ?
C190 C191 C192 C195 -15(6) . . . . ?
C191 C192 C193 N28 -4(3) . . . . ?
C191 C192 C193 C194 175(3) . . . . ?
C191 C192 C195 C196 -82(4) . . . . ?
C192 C195 C196 C197 155(3) . . . . ?
C193 N28 N29 Cu7 -173.4(18) . . . . ?
C193 N28 N29 C191 4(3) . . . . ?
C193 C192 C195 C196 85(4) . . . . ?
C195 C192 C193 N28 -172(3) . . . . ?
C195 C192 C193 C194 7(5) . . . . ?
C195 C196 C197 C198 -173(3) . . . . ?
C196 C197 C198 N36 157(3) . . . . ?
C198 N36 C204 C199 -13(4) . . . . ?
C198 N36 C204 C203 173(2) . . . . ?
C198 N36 C210 C205 -174(2) . . . . ?
C198 N36 C210 C209 10(4) . . . . ?
C204 N36 C198 C197 -69(4) . . . . ?
C204 N36 C210 C205 -9(3) . . . . ?
C204 N36 C210 C209 175(2) . . . . ?
C204 C199 C200 C201 0.0 . . . . ?
C204 C203 C205 C210 -1.9(16) . . . . ?
C204 C203 C205 C206 -177.6(14) . . . . ?
C199 C204 C203 C202 0.0 . . . . ?
C199 C204 C203 C205 -178.1(19) . . . . ?
C199 C200 C201 C202 0.0 . . . . ?
C200 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C201 C202 C203 C205 177(3) . . . . ?
C202 C203 C205 C210 -179.0(19) . . . . ?
C202 C203 C205 C206 5(4) . . . . ?
C203 C204 C199 C200 0.0 . . . . ?
C203 C205 C206 C207 176(2) . . . . ?
C210 N36 C198 C197 94(4) . . . . ?
C210 N36 C204 C199 -177.2(18) . . . . ?
C210 N36 C204 C203 9(3) . . . . ?
C210 C205 C206 C207 0.0 . . . . ?
C205 C210 C209 C208 0.0 . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C209 0.0 . . . . ?
C207 C208 C209 C210 0.0 . . . . ?
C209 C210 C205 C203 -176(2) . . . . ?
C209 C210 C205 C206 0.0 . . . . ?
C211 C212 C213 C214 -177(2) . . . . ?
C211 C212 C213 C216 8(3) . . . . ?
C215 C214 N32 Cu8 -11(2) . . . . ?
C215 C214 N32 N33 170.4(18) . . . . ?
C216 C213 C214 N32 175.3(19) . . . . ?
C216 C213 C214 C215 10(3) . . . . ?
C216 C217 C218 C219 75(4) . . . . ?
C217 C218 C219 N34 57(4) . . . . ?
C219 N34 C220 C221 -2(5) . . . . ?
C219 N34 C220 C225 179(3) . . . . ?
C219 N34 C231 C227 4(4) . . . . ?
C219 N34 C231 C226 -178(3) . . . . ?
C221 C220 C225 C224 0.0 . . . . ?
C221 C220 C225 C226 177(2) . . . . ?
C220 N34 C219 C218 71(4) . . . . ?
C220 N34 C231 C227 179(2) . . . . ?
C220 N34 C231 C226 -4(3) . . . . ?
C220 C221 C222 C223 0.0 . . . . ?
C220 C225 C224 C223 0.0 . . . . ?
C220 C225 C226 C230 -180(2) . . . . ?
C220 C225 C226 C231 1.2(18) . . . . ?
C225 C224 C223 C222 0.0 . . . . ?
C225 C226 C231 N34 1(2) . . . . ?
C225 C226 C231 C227 179(2) . . . . ?
C224 C225 C226 C230 -3(4) . . . . ?
C224 C225 C226 C231 178.2(18) . . . . ?
C224 C223 C222 C221 0.0 . . . . ?
C222 C221 C220 N34 -179(3) . . . . ?
C222 C221 C220 C225 0.0 . . . . ?
C227 C228 C229 C230 0.0 . . . . ?
C228 C227 C231 N34 177(3) . . . . ?
C228 C227 C231 C226 0.0 . . . . ?
C228 C229 C230 C226 0.0 . . . . ?
C229 C230 C226 C225 -179(3) . . . . ?
C229 C230 C226 C231 0.0 . . . . ?
C230 C226 C231 N34 -178(2) . . . . ?
C230 C226 C231 C227 0.0 . . . . ?
C226 C225 C224 C223 -177(3) . . . . ?
C231 N34 C219 C218 -115(3) . . . . ?
C231 N34 C220 C221 -177(2) . . . . ?
C231 N34 C220 C225 4(3) . . . . ?
C231 C227 C228 C229 0.0 . . . . ?
C232 C233 N30 Cu7 10(2) . . . . ?
C232 C233 N30 N31 179(2) . . . . ?
C232 C233 C234 C235 -179(3) . . . . ?
C232 C233 C234 C237 4(3) . . . . ?
C233 N30 N31 Cu8 -177.0(15) . . . . ?
C233 N30 N31 C235 0.0 . . . . ?
C233 C234 C237 C238 90(3) . . . . ?
N30 C233 C234 C235 0.0 . . . . ?
N30 C233 C234 C237 -177(2) . . . . ?
N30 N31 C235 C234 0.0 . . . . ?
N30 N31 C235 C236 -179(2) . . . . ?
N31 C235 C234 C233 0.0 . . . . ?
N31 C235 C234 C237 177(3) . . . . ?
C235 C234 C237 C238 -87(3) . . . . ?
C234 C233 N30 Cu7 -169.5(17) . . . . ?
C234 C233 N30 N31 0.0 . . . . ?
C234 C237 C238 C239 174(3) . . . . ?
C236 C235 C234 C233 178(2) . . . . ?
C236 C235 C234 C237 -5(3) . . . . ?
C237 C238 C239 C240 -168(3) . . . . ?
C238 C239 C240 N35 -171(3) . . . . ?
C240 N35 C241 C242 -5(4) . . . . ?
C240 N35 C241 C246 175(2) . . . . ?
C240 N35 C241 C247 177(3) . . . . ?
C240 N35 C252 C247 -176(4) . . . . ?
C240 N35 C252 C251 2(6) . . . . ?
C241 N35 C240 C239 -88(3) . . . . ?
C241 N35 C252 C247 -1(2) . . . . ?
C241 N35 C252 C251 176.5(16) . . . . ?
C241 C242 C243 C244 0.0 . . . . ?
C241 C246 C247 C248 -177.8(13) . . . . ?
C241 C246 C247 C252 -3.0(14) . . . . ?
C241 C247 C248 C249 168(6) . . . . ?
C241 C247 C252 N35 1.1(18) . . . . ?
C241 C247 C252 C251 -177.2(13) . . . . ?
C242 C241 C246 C245 0.0 . . . . ?
C242 C241 C246 C247 -177.9(17) . . . . ?
C242 C243 C244 C245 0.0 . . . . ?
C243 C244 C245 C246 0.0 . . . . ?
C244 C245 C246 C241 0.0 . . . . ?
C244 C245 C246 C247 177(3) . . . . ?
C245 C246 C247 C241 -177(3) . . . . ?
C245 C246 C247 C248 5(3) . . . . ?
C245 C246 C247 C252 180.0(19) . . . . ?
C246 C241 C242 C243 0.0 . . . . ?
C246 C247 C248 C249 175(2) . . . . ?
C246 C247 C252 N35 3(2) . . . . ?
C246 C247 C252 C251 -175.1(19) . . . . ?
C247 C241 C242 C243 -4(3) . . . . ?
C247 C241 C246 C245 177.9(17) . . . . ?
C247 C248 C249 C250 0.0 . . . . ?
C248 C247 C252 N35 178(2) . . . . ?
C248 C247 C252 C251 0.0 . . . . ?
C248 C249 C250 C251 0.0 . . . . ?
C249 C250 C251 C252 0.0 . . . . ?
C250 C251 C252 N35 -178(3) . . . . ?
C250 C251 C252 C247 0.0 . . . . ?
C252 N35 C240 C239 85(5) . . . . ?
C252 N35 C241 C242 179.6(16) . . . . ?
C252 N35 C241 C246 0(3) . . . . ?
C252 N35 C241 C247 1.0(16) . . . . ?
C252 C247 C248 C249 0.0 . . . . ?
Cu10 N21 N22 Cu11 -9.5(15) . . . . ?
Cu10 N21 N22 C151 174.7(15) . . . . ?
Cu10 N21 C149 C150 -174.2(17) . . . . ?
Cu10 N21 C149 C148 8(2) . . . . ?
Cu11 N22 C151 C150 -174.8(17) . . . . ?
Cu11 N22 C151 C152 5(3) . . . . ?
Cu11 N23 N24 Cu12 4.2(18) . . . . ?
Cu11 N23 N24 C170 -180.0(18) . . . . ?
Cu11 N23 C172 C171 180(2) . . . . ?
Cu11 N23 C172 C173 9(3) . . . . ?
Cu12 N24 C170 C171 174.6(17) . . . . ?
Cu12 N24 C170 C169 3(3) . . . . ?
Cu12 N19 N20 Cu10 1.9(19) . . . . ?
Cu12 N19 N20 C130 179.5(14) . . . . ?
N21 N22 C151 C150 0.0 . . . . ?
N21 N22 C151 C152 180(2) . . . . ?
N22 N21 C149 C150 0.0 . . . . ?
N22 N21 C149 C148 -178(2) . . . . ?
N22 C151 C150 C149 0.0 . . . . ?
N22 C151 C150 C153 -178(2) . . . . ?
C151 C150 C149 N21 0.0 . . . . ?
C151 C150 C149 C148 178(2) . . . . ?
C151 C150 C153 C154 -88(3) . . . . ?
C150 C153 C154 C155 -171(2) . . . . ?
C149 N21 N22 Cu11 175.7(14) . . . . ?
C149 N21 N22 C151 0.0 . . . . ?
C149 C150 C153 C154 94(2) . . . . ?
N23 N24 C170 C171 0.0 . . . . ?
N23 N24 C170 C169 -172(3) . . . . ?
N24 N23 C172 C171 0.0 . . . . ?
N24 N23 C172 C173 -171(3) . . . . ?
N24 C170 C171 C172 0.0 . . . . ?
N24 C170 C171 C174 -176(2) . . . . ?
C170 C171 C172 N23 0.0 . . . . ?
C170 C171 C172 C173 172(3) . . . . ?
C170 C171 C174 C175 88(3) . . . . ?
C171 C174 C175 C176 170(3) . . . . ?
C172 N23 N24 Cu12 -175.9(13) . . . . ?
C172 N23 N24 C170 0.0 . . . . ?
C172 C171 C174 C175 -86(3) . . . . ?
N25 C136 C141 C140 176(2) . . . . ?
N25 C136 C141 C142 0(2) . . . . ?
N25 C147 C146 C145 173(3) . . . . ?
N26 C157 C158 C159 -179(3) . . . . ?
N26 C168 C163 C162 1.3(17) . . . . ?
N26 C168 C163 C164 -177(2) . . . . ?
N27 C178 C183 C182 177(2) . . . . ?
N27 C178 C183 C184 -2(2) . . . . ?
N27 C178 C179 C180 -177(2) . . . . ?
N27 C185 C186 C187 -176(3) . . . . ?
N27 C185 C184 C183 -2(2) . . . . ?
N27 C185 C184 C189 177(2) . . . . ?
C127 C128 N19 Cu12 -5(3) . . . . ?
C127 C128 N19 N20 174(3) . . . . ?
C130 C129 C128 C127 -173(3) . . . . ?
C130 C129 C128 N19 0.0 . . . . ?
C130 C129 C132 C133 -90(3) . . . . ?
C129 C130 N20 Cu10 177.1(19) . . . . ?
C129 C130 N20 N19 0.0 . . . . ?
C129 C128 N19 Cu12 -179.4(17) . . . . ?
C129 C128 N19 N20 0.0 . . . . ?
C129 C132 C133 C134 175(2) . . . . ?
C128 C129 C132 C133 97(3) . . . . ?
C128 N19 N20 Cu10 -177.6(16) . . . . ?
C128 N19 N20 C130 0.0 . . . . ?
N20 C130 C129 C128 0.0 . . . . ?
N20 C130 C129 C132 -174(2) . . . . ?
C131 C130 C129 C128 -180(3) . . . . ?
C131 C130 C129 C132 6(3) . . . . ?
C131 C130 N20 Cu10 -3(3) . . . . ?
C131 C130 N20 N19 180(3) . . . . ?
C132 C129 C128 C127 1(4) . . . . ?
C132 C129 C128 N19 174(3) . . . . ?
C132 C133 C134 C135 -177(3) . . . . ?
C133 C134 C135 N25 146(3) . . . . ?
C135 N25 C136 C137 -7(4) . . . . ?
C135 N25 C136 C141 177(2) . . . . ?
C135 N25 C136 C142 177(3) . . . . ?
C135 N25 C147 C142 -178(2) . . . . ?
C135 N25 C147 C146 8(5) . . . . ?
C138 C137 C136 N25 -176(2) . . . . ?
C138 C137 C136 C141 0.0 . . . . ?
C138 C137 C136 C142 -7(4) . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C137 C136 C141 C140 0.0 . . . . ?
C137 C136 C141 C142 -176(2) . . . . ?
C136 N25 C135 C134 100(4) . . . . ?
C136 N25 C147 C142 -4(2) . . . . ?
C136 N25 C147 C146 -178(2) . . . . ?
C136 C141 C140 C139 0.0 . . . . ?
C136 C141 C142 C143 177.0(15) . . . . ?
C136 C141 C142 C147 -2(2) . . . . ?
C136 C142 C147 N25 2.4(16) . . . . ?
C136 C142 C147 C146 177.7(18) . . . . ?
C141 C140 C139 C138 0.0 . . . . ?
C141 C142 C147 N25 4(2) . . . . ?
C141 C142 C147 C146 179(3) . . . . ?
C140 C141 C142 C136 -175(3) . . . . ?
C140 C141 C142 C143 2(4) . . . . ?
C140 C141 C142 C147 -177(2) . . . . ?
C139 C138 C137 C136 0.0 . . . . ?
C145 C144 C143 C142 0.0 . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
C144 C143 C142 C136 -172(6) . . . . ?
C144 C143 C142 C141 -179(3) . . . . ?
C144 C143 C142 C147 0.0 . . . . ?
C143 C142 C147 N25 -175(2) . . . . ?
C143 C142 C147 C146 0.0 . . . . ?
C142 C136 C141 C140 176(2) . . . . ?
C142 C141 C140 C139 174(4) . . . . ?
C142 C147 C146 C145 0.0 . . . . ?
C147 N25 C135 C134 -87(4) . . . . ?
C147 N25 C136 C137 179(2) . . . . ?
C147 N25 C136 C141 3(3) . . . . ?
C147 N25 C136 C142 2.5(17) . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C152 C151 C150 C149 -180(2) . . . . ?
C152 C151 C150 C153 2(3) . . . . ?
C153 C150 C149 N21 178(2) . . . . ?
C153 C150 C149 C148 -4(3) . . . . ?
C153 C154 C155 C156 179(2) . . . . ?
C154 C155 C156 N26 164(2) . . . . ?
C156 N26 C157 C162 176(3) . . . . ?
C156 N26 C157 C158 -4(4) . . . . ?
C156 N26 C168 C167 7(3) . . . . ?
C156 N26 C168 C163 -177(2) . . . . ?
C162 C157 C158 C159 0.0 . . . . ?
C162 C163 C164 C165 -176(3) . . . . ?
C157 N26 C156 C155 -76(4) . . . . ?
C157 N26 C168 C167 -178.7(15) . . . . ?
C157 N26 C168 C163 -3(3) . . . . ?
C157 C162 C161 C160 0.0 . . . . ?
C157 C162 C163 C168 0.0(15) . . . . ?
C157 C162 C163 C164 176.9(17) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
C159 C160 C161 C162 0.0 . . . . ?
C161 C162 C157 N26 179.7(17) . . . . ?
C161 C162 C157 C158 0.0 . . . . ?
C161 C162 C163 C168 179.0(12) . . . . ?
C161 C162 C163 C164 -4(3) . . . . ?
C166 C167 C168 N26 176(2) . . . . ?
C166 C167 C168 C163 0.0 . . . . ?
C167 C166 C165 C164 0.0 . . . . ?
C167 C168 C163 C162 177.9(15) . . . . ?
C167 C168 C163 C164 0.0 . . . . ?
C168 N26 C156 C155 97(3) . . . . ?
C168 N26 C157 C162 2(2) . . . . ?
C168 N26 C157 C158 -178.3(17) . . . . ?
C168 C163 C164 C165 0.0 . . . . ?
C163 C162 C157 N26 -1.3(18) . . . . ?
C163 C162 C157 C158 179.0(18) . . . . ?
C163 C162 C161 C160 -179.0(18) . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C165 C166 C167 C168 0.0 . . . . ?
C169 C170 C171 C172 169(3) . . . . ?
C169 C170 C171 C174 -7(3) . . . . ?
C174 C171 C172 N23 175(3) . . . . ?
C174 C171 C172 C173 -13(4) . . . . ?
C174 C175 C176 C177 75(4) . . . . ?
C175 C176 C177 N27 66(4) . . . . ?
C177 N27 C178 C183 -174(3) . . . . ?
C177 N27 C178 C179 3(4) . . . . ?
C177 N27 C185 C186 -8(4) . . . . ?
C177 N27 C185 C184 176(3) . . . . ?
C178 N27 C177 C176 56(4) . . . . ?
C178 N27 C185 C186 177(2) . . . . ?
C178 N27 C185 C184 1(3) . . . . ?
C178 C183 C182 C181 0.0 . . . . ?
C178 C183 C184 C185 2.7(19) . . . . ?
C178 C183 C184 C189 -176.6(17) . . . . ?
C183 C178 C179 C180 0.0 . . . . ?
C183 C182 C181 C180 0.0 . . . . ?
C182 C183 C184 C185 -176.6(19) . . . . ?
C182 C183 C184 C189 4(4) . . . . ?
C182 C181 C180 C179 0.0 . . . . ?
C181 C180 C179 C178 0.0 . . . . ?
C179 C178 C183 C182 0.0 . . . . ?
C179 C178 C183 C184 -179(2) . . . . ?
C185 N27 C177 C176 -118(3) . . . . ?
C185 N27 C178 C183 1(3) . . . . ?
C185 N27 C178 C179 178.0(19) . . . . ?
C185 C186 C187 C188 0.0 . . . . ?
C186 C185 C184 C183 -179(3) . . . . ?
C186 C185 C184 C189 0.0 . . . . ?
C186 C187 C188 C189 0.0 . . . . ?
C187 C188 C189 C184 0.0 . . . . ?
C188 C189 C184 C183 179(3) . . . . ?
C188 C189 C184 C185 0.0 . . . . ?
C184 C183 C182 C181 179(3) . . . . ?
C184 C185 C186 C187 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_140210a             
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The investigated single crystal was a small-sized,brittle and poorly diffracting needle. Numerous datasets were collected on single  crystals from different batches, whereof the one of the highest quality is reported herein. Attempts to collect a dataset of higher quality at low temperatures failed, as the fine needles tend to crack under the N2 flow.
;
_vrf_PLAT020_140210a             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.302 Report
RESPONSE: The investigated single crystal was a small-sized,brittle and poorly diffracting needle. Numerous datasets were collected on single  crystals from different batches, whereof the one of the highest quality is reported herein. Attempts to collect a dataset of higher quality at low temperatures failed, as the fine needles tend to crack under the N2 flow.
;
_vrf_PLAT026_140210a             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        12% Check 
RESPONSE: The investigated single crystal was a small-sized,brittle and poorly diffracting needle. Numerous datasets were collected on single  crystals from different batches, whereof the one of the highest quality is reported herein. Attempts to collect a dataset of higher quality at low temperatures failed, as the fine needles tend to crack under the N2 flow.
;
_vrf_PLAT201_140210a             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        288 Report
RESPONSE: Due to severe disorder and poor diffraction, the oganic ligands were refined isotropically.
;
_vrf_PLAT910_140210a             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         66 Note  
RESPONSE: The unit cell is reasonable large and these low angle
reflections are probably missing due to the beamstop.
;
# 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_cu-5b-100k
_database_code_depnum_ccdc_archive 'CCDC 2043667'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H132 Cu6 N18'
_chemical_formula_sum            'C126 H132 Cu6 N18'
_chemical_formula_weight         2279.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   11.40930(10)
_cell_length_b                   28.89370(10)
_cell_length_c                   17.71090(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.3380(10)
_cell_angle_gamma                90
_cell_volume                     5656.66(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    77908
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      77.5250
_cell_measurement_theta_min      2.9850
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            168102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.891
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -13.00   0.50    0.57    --    0.00 -64.00 131.00   54
  2  ω      7.00  32.00   0.50    0.57    --    0.00  64.00 -92.00   50
  3  ω     27.00  52.00   0.50    2.00    --   82.70 -64.00 131.00   50
  4  ω     89.00 114.00   0.50    2.00    --   82.70  64.00 -92.00   50
  5  ω    -34.00  39.00   0.50    0.57    --    0.00  82.00 -60.00  146
  6  ω     82.00 172.00   0.50    2.00    --   82.70  82.00   0.00  180
  7  ω     56.00 131.00   0.50    2.00    --   82.70  57.00  30.00  150
  8  ω    134.00 160.00   0.50    2.00    --   82.70  57.00  30.00   52
  9  ω     75.00 171.00   0.50    2.00    --   82.70  77.00-120.00  192
 10  ω      8.00 105.00   0.50    2.00    --   82.70 -38.00 120.00  194
 11  ω     61.00 168.00   0.50    2.00    --   82.70  57.00 -30.00  214
 12  ω    -79.00 -52.00   0.50    0.57    --    0.90 -64.00 131.00   54
 13  ω    -27.00  18.00   0.50    0.57    --   -0.90  57.00   0.00   90
 14  ω    -87.00 -48.00   0.50    0.57    --   -0.90 -19.00  90.00   78
 15  ω      3.00  29.00   0.50    0.57    --   -0.90 -82.00 -30.00   52
 16  ω     54.00  80.00   0.50    0.57    --   -0.90  57.00   0.00   52
 17  ω    -88.00 -52.00   0.50    0.57    --   -0.90 -38.00 150.00   72
 18  ω    -35.00  -1.00   0.50    0.57    --   -0.90 -82.00 -30.00   68
 19  ω    -31.00  21.00   0.50    0.57    --   -0.90 -38.00 150.00  104
 20  ω    -42.00   6.00   0.50    0.57    --   -0.90 -19.00  90.00   96
 21  ω    -27.00   2.00   0.50    0.57    --    0.90  82.00 150.00   58
 22  ω     29.00  86.00   0.50    0.57    --    0.90  38.00-120.00  114
 23  ω    -31.00  76.00   0.50    0.57    --    0.90  19.00  60.00  214
 24  ω    -23.00  33.00   0.50    0.57    --    0.90 -19.00 -60.00  112
 25  ω    -18.00  34.00   0.50    0.57    --    0.90  38.00 150.00  104
 26  ω    -87.00 -52.00   0.50    0.57    --    0.90 -19.00 -60.00   70
 27  ω     -4.00  28.00   0.50    0.57    --    0.90 -64.00 131.00   64
 28  ω    -22.00  12.00   0.50    0.57    --    0.90  38.00-120.00   68
 29  ω     80.00 105.00   0.50    2.00    --  105.10  60.00 104.02   50
 30  ω     77.00 103.00   0.50    2.00    --  105.10  66.00-118.84   52
 31  ω     79.00 105.00   0.50    2.00    --  105.10  57.00  90.00   52
 32  ω    134.00 171.00   0.50    2.00    --  105.10  69.00-131.37   74
 33  ω     75.00 101.00   0.50    2.00    --  105.10  71.00  36.16   52
 34  ω     76.00 102.00   0.50    2.00    --  105.10  69.00-131.37   52
 35  ω    136.00 183.00   0.50    2.00    --  105.10  66.00-159.88   94
 36  ω     79.00 105.00   0.50    2.00    --  105.10  57.00 179.42   52
 37  ω     76.00 102.00   0.50    2.00    --  105.10  68.00-175.20   52
 38  ω     83.00 193.00   0.50    2.00    --  105.10  38.00 120.00  220
 39  ω     77.00 103.00   0.50    2.00    --  105.10  67.00 102.79   52
 40  ω     75.00 102.00   0.50    2.00    --  105.10  72.00 -41.47   54
 41  ω     79.00 105.00   0.50    2.00    --  105.10  58.00  81.01   52
 42  ω     79.00 105.00   0.50    2.00    --  105.10  57.00  30.00   52
 43  ω    157.00 183.00   0.50    2.00    --  105.10  61.00 126.01   52
 44  ω     73.00  99.00   0.50    2.00    --  105.10  75.00-124.14   52
 45  ω    148.00 175.00   0.50    2.00    --  105.10  70.00 -81.72   54
 46  ω    118.00 194.00   0.50    2.00    --  105.10  41.00 -54.71  152
 47  ω     75.00 101.00   0.50    2.00    --  105.10  70.00 -81.72   52
 48  ω     19.00  44.00   0.50    2.00    --  105.10 -82.00-150.00   50
 49  ω     82.00 108.00   0.50    2.00    --  105.10  38.00  90.00   52
 50  ω     82.00 114.00   0.50    2.00    --  105.10  41.00 -54.71   64
 51  ω     77.00 103.00   0.50    2.00    --  105.10  66.00-159.88   52
 52  ω     17.00 135.00   0.50    2.00    --  105.10 -82.00  30.00  236
 53  ω     81.00 107.00   0.50    2.00    --  105.10  47.00  59.01   52
 54  ω    136.00 189.00   0.50    2.00    --  105.10  47.00  59.01  106
 55  ω     79.00 114.00   0.50    2.00    --  105.10  57.00-120.00   70
 56  ω     78.00 104.00   0.50    2.00    --  105.10  62.00 163.79   52
 57  ω     78.00 126.00   0.50    2.00    --  105.10  62.00-161.72   96
 58  ω     79.00 106.00   0.50    2.00    --  105.10  66.00 171.32   54
 59  ω     82.00 193.00   0.50    2.00    --  105.10  38.00-180.00  222
 60  ω     79.00 105.00   0.50    2.00    --  105.10  57.00 -90.00   52
 61  ω     77.00 115.00   0.50    2.00    --  105.10  77.00 -60.00   76
 62  ω     82.00 109.00   0.50    2.00    --  105.10  82.00  30.00   54
 63  ω     81.00 107.00   0.50    2.00    --  105.10  51.00 -62.72   52
 64  ω     90.00 129.00   0.50    2.00    --  105.10 -82.00   0.00   78
 65  ω     80.00 155.00   0.50    2.00    --  105.10  30.00 -68.66  150
 66  ω     82.00 116.00   0.50    2.00    --  105.10  46.00  95.06   68
 67  ω    137.00 193.00   0.50    2.00    --  105.10  48.00   3.41  112
 68  ω     47.00  80.00   0.50    2.00    --  105.10 -82.00   0.00   66
 69  ω    142.00 171.00   0.50    2.00    --  105.10  67.00 102.79   58
 70  ω     82.00 108.00   0.50    2.00    --  105.10  38.00-120.00   52
 71  ω     82.00 144.00   0.50    2.00    --  105.10  36.00 171.87  124
 72  ω     79.00 104.00   0.50    2.00    --  105.10  60.00-138.44   50
 73  ω     78.00 104.00   0.50    2.00    --  105.10  61.00 158.86   52
 74  ω     76.00 107.00   0.50    2.00    --  105.10  69.00 -23.99   62
 75  ω     89.00 140.00   0.50    2.00    --  105.10 -82.00  90.00  102
 76  ω     81.00 128.00   0.50    2.00    --  105.10  48.00   3.41   94
 77  ω    115.00 141.00   0.50    2.00    --  105.10  38.00 150.00   52
 78  ω     82.00 107.00   0.50    2.00    --  105.10  38.00 150.00   50
 79  ω     74.00 100.00   0.50    2.00    --  105.10  73.00 117.49   52
 80  ω     73.00  98.00   0.50    2.00    --  105.10  75.00-105.91   50
 81  ω     76.00 101.00   0.50    2.00    --  105.10  69.00 -59.46   50
 82  ω    116.00 142.00   0.50    2.00    --  105.10  69.00 -23.99   52
 83  ω     79.00 105.00   0.50    2.00    --  105.10  58.00  50.53   52
 84  ω     76.00 102.00   0.50    2.00    --  105.10  77.00 120.00   52
 85  ω     74.00 100.00   0.50    2.00    --  105.10  76.00  73.92   52
 86  ω    118.00 194.00   0.50    2.00    --  105.10  76.00  73.92  152
 87  ω     78.00 104.00   0.50    2.00    --  105.10  63.00-178.22   52
 88  ω     75.00 102.00   0.50    2.00    --  105.10  71.00-148.75   54
 89  ω     20.00  85.00   0.50    2.00    --  105.10 -82.00  90.00  130
 90  ω     76.00 135.00   0.50    2.00    --  105.10 -82.00 120.00  118
 91  ω     16.00 140.00   0.50    2.00    --  105.10 -82.00 -90.00  248
 92  ω     51.00 134.00   0.50    2.00    --  105.10 -82.00-150.00  166
 93  ω     78.00 104.00   0.50    2.00    --  105.10  61.00 126.01   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0652678000
_diffrn_orient_matrix_UB_12      0.0371872000
_diffrn_orient_matrix_UB_13      -0.0367814000
_diffrn_orient_matrix_UB_21      -0.1209451000
_diffrn_orient_matrix_UB_22      0.0132803000
_diffrn_orient_matrix_UB_23      -0.0566013000
_diffrn_orient_matrix_UB_31      -0.0228789000
_diffrn_orient_matrix_UB_32      0.0358236000
_diffrn_orient_matrix_UB_33      0.0592203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                22477
_reflns_number_total             23733
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.678
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1363
_refine_ls_number_reflns         23733
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0990
_refine_ls_restrained_S_all      1.226
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2556
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C018(H01C,H01D), C01B(H01F,H01G), C01E(H01I,H01J), C022(H02A,
 H02B), C023(H02C,H02D), C028(H02E,H02F), C02F(H02H,H02I), C02G(H02J,H02K),
 C02M(H02Q,H02R), C02Q(H02V,H02W), C02T(H02Z,H), C02X(H2,HC), C02Y(H3,HD),
 C033(H03G,H03H), C036(H03L,H03M), C039(H03N,H03O), C03B(H03Q,H03R), C03H(H03V,
 H03W), C03K(H03Z,HG), C03R(H8,HL), C03S(H9,HM), C03T(H10,HN), C03Z(H16,HS)
2.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C010(H010), C012(H012), C014(H014), C017(H017), C01A(H01E),
 C01C(H01H), C01G(H01K), C01K(H01L), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01T(H01T), C01U(H01U), C025(H025), C027(H027), C02B(H02G),
 C02H(H02L), C02I(H02M), C02N(H02S), C02O(H02T), C02P(H02U), C02R(H02X),
 C02S(H02Y), C02W(H1), C02Z(H4), C030(H030), C034(H034), C037(H037), C038(H038),
  C03A(H03P), C03C(H03S), C03D(H03T), C03E(H03U), C03I(H03X), C03L(H03),
 C03O(H6), C03U(H11), C03V(H12), C03W(H13), C040(H040), C041(H041), C042(H042),
 C043(H043), C044(H044), C045(H045), C046(H046)
2.c Idealised Me refined as rotating group:
 C01R(H01M,H01R,H01S), C01W(H01V,H01W,H01X), C02L(H02N,H02O,H02P), C02V(H02,HA,
 HB), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C035(H03I,H03J,H03K),
 C03J(H03Y,HE,HF), C03M(H5,HH,HI), C03P(H7,HJ,HK), C03X(H14,HO,HP), C03Y(H15,HQ,
 HR)
;
_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
Cu01 Cu 0.49885(9) 0.71470(4) 0.38919(6) 0.0413(3) Uani 1 1 d . . . . .
Cu02 Cu 0.47915(9) 0.76899(4) 0.61216(6) 0.0444(3) Uani 1 1 d . . . . .
Cu03 Cu 0.56054(9) 0.62948(4) 0.50723(6) 0.0416(3) Uani 1 1 d . . . . .
Cu04 Cu 0.33847(9) 0.69790(4) 0.51294(6) 0.0396(2) Uani 1 1 d . . . . .
Cu05 Cu 0.64064(10) 0.78416(5) 0.48702(6) 0.0476(3) Uani 1 1 d . . . . .
Cu06 Cu 0.42219(11) 0.85344(4) 0.49229(7) 0.0489(3) Uani 1 1 d . . . . .
N007 N 0.6111(6) 0.7307(2) 0.6142(4) 0.0447(14) Uani 1 1 d . . . . .
N008 N 1.2908(6) 0.6340(2) 0.2954(4) 0.0432(13) Uani 1 1 d . . . . .
N009 N 0.3558(5) 0.8106(2) 0.6160(4) 0.0424(13) Uani 1 1 d . . . . .
N00A N 0.6813(6) 0.7394(3) 0.5626(3) 0.0436(13) Uani 1 1 d . . . . .
N00B N 1.1052(5) 0.6914(2) 0.8948(4) 0.0414(12) Uani 1 1 d . . . . .
N00C N 0.3302(6) 0.8458(3) 0.5641(4) 0.0475(14) Uani 1 1 d . . . . .
C00D C 0.3616(7) 0.5865(3) 0.6560(4) 0.0413(14) Uani 1 1 d . . . . .
N00E N -0.3278(6) 0.8615(3) 0.6906(4) 0.0463(14) Uani 1 1 d . . . . .
N00F N -0.1634(6) 0.8188(2) 0.1010(4) 0.0467(14) Uani 1 1 d . . . . .
N00G N 0.6542(6) 0.6393(2) 0.4360(4) 0.0434(13) Uani 1 1 d . . . . .
N00H N 0.4605(5) 0.6173(2) 0.5739(4) 0.0398(11) Uani 1 1 d . . . . .
N00I N 0.3663(6) 0.6453(2) 0.5752(4) 0.0383(11) Uani 1 1 d . . . . .
C00J C 1.1051(6) 0.7389(3) 0.9065(4) 0.0399(13) Uani 1 1 d . . . . .
N00K N 0.0104(7) 0.4602(2) 0.5295(5) 0.0513(15) Uani 1 1 d . . . . .
N00L N 0.6218(6) 0.6744(3) 0.3830(4) 0.0473(15) Uani 1 1 d . . . . .
N00M N 0.2960(5) 0.7454(2) 0.4398(3) 0.0393(12) Uani 1 1 d . . . . .
C00N C -0.4343(6) 0.8741(3) 0.7807(4) 0.0408(14) Uani 1 1 d . . . . .
C00O C 0.4580(7) 0.5811(3) 0.6219(4) 0.0431(15) Uani 1 1 d . . . . .
N00P N 0.5212(7) 0.8650(3) 0.4254(5) 0.0512(16) Uani 1 1 d . . . . .
C00Q C -0.2803(7) 0.8287(3) 0.1024(4) 0.0425(15) Uani 1 1 d . . . . .
C00R C 1.2224(6) 0.7567(2) 0.9115(4) 0.0351(12) Uani 1 1 d . . . . .
C00S C 0.3062(6) 0.6267(3) 0.6253(4) 0.0409(14) Uani 1 1 d . . . . .
C00T C -0.3495(6) 0.8458(3) 0.7588(4) 0.0406(14) Uani 1 1 d . . . . .
C00U C -0.1877(7) 0.4476(2) 0.4666(5) 0.0457(15) Uani 1 1 d . . . . .
N00V N 0.6170(6) 0.8356(3) 0.4231(4) 0.0488(15) Uani 1 1 d . . . . .
C00W C 1.0098(7) 0.7675(3) 0.9136(4) 0.0448(15) Uani 1 1 d . . . . .
H00W H 0.931319 0.755360 0.910330 0.054 Uiso 1 1 calc R U . . .
N00X N 0.9334(7) 1.0454(2) 0.4233(4) 0.0489(14) Uani 1 1 d . . . . .
C00Y C 1.3666(7) 0.5957(3) 0.3211(4) 0.0480(17) Uani 1 1 d . . . . .
C00Z C -0.1210(8) 0.4574(3) 0.4085(5) 0.0486(16) Uani 1 1 d . . . . .
C010 C 1.4183(7) 0.7130(3) 0.9028(4) 0.0440(15) Uani 1 1 d . . . . .
H010 H 1.469233 0.739471 0.908378 0.053 Uiso 1 1 calc R U . . .
C011 C 0.1099(8) 0.8682(3) 0.6821(5) 0.0473(17) Uani 1 1 d . . . . .
H01A H 0.103867 0.902271 0.676674 0.057 Uiso 1 1 calc R U . . .
H01B H 0.134367 0.860994 0.738495 0.057 Uiso 1 1 calc R U . . .
C012 C 1.2437(7) 0.8040(3) 0.9254(5) 0.0442(15) Uani 1 1 d . . . . .
H012 H 1.322184 0.816575 0.930262 0.053 Uiso 1 1 calc R U . . .
C013 C 1.3119(6) 0.6502(2) 0.2272(4) 0.0385(13) Uani 1 1 d . . . . .
C014 C -0.4692(7) 0.8656(3) 0.8503(5) 0.0516(18) Uani 1 1 d . . . . .
H014 H -0.527389 0.884783 0.865052 0.062 Uiso 1 1 calc R U . . .
C015 C 0.6588(6) 0.6964(3) 0.6613(4) 0.0428(15) Uani 1 1 d . . . . .
C016 C 0.2037(7) 0.7746(3) 0.4220(4) 0.0432(15) Uani 1 1 d . . . . .
C017 C -0.2970(7) 0.8082(3) 0.8050(6) 0.0542(19) Uani 1 1 d . . . . .
H017 H -0.239749 0.788530 0.790170 0.065 Uiso 1 1 calc R U . . .
C018 C 1.0776(7) 0.6259(3) 0.2987(5) 0.052(2) Uani 1 1 d . . . . .
H01C H 1.088842 0.592037 0.304537 0.063 Uiso 1 1 calc R U . . .
H01D H 1.048196 0.632947 0.242493 0.063 Uiso 1 1 calc R U . . .
C019 C 0.2825(7) 0.8142(3) 0.6656(4) 0.0450(15) Uani 1 1 d . . . . .
C01A C 1.3722(11) 0.5663(4) 0.3860(6) 0.069(3) Uani 1 1 d . . . . .
H01E H 1.318661 0.569610 0.419045 0.083 Uiso 1 1 calc R U . . .
C01B C 0.8442(7) 0.6401(3) 0.6746(5) 0.0511(18) Uani 1 1 d . . . . .
H01F H 0.879195 0.627109 0.633256 0.061 Uiso 1 1 calc R U . . .
H01G H 0.792699 0.615782 0.689095 0.061 Uiso 1 1 calc R U . . .
C01C C -0.4557(9) 0.8726(4) 0.1088(5) 0.059(2) Uani 1 1 d . . . . .
H01H H -0.493757 0.901365 0.113202 0.071 Uiso 1 1 calc R U . . .
N01D N 0.3671(5) 0.7530(2) 0.3872(3) 0.0418(12) Uani 1 1 d . . . . .
C01E C -0.0144(8) 0.8473(3) 0.6478(5) 0.052(2) Uani 1 1 d . . . . .
H01I H -0.009140 0.813188 0.653614 0.063 Uiso 1 1 calc R U . . .
H01J H -0.039459 0.854404 0.591452 0.063 Uiso 1 1 calc R U . . .
C01F C -0.1038(7) 0.4503(3) 0.5394(5) 0.0453(15) Uani 1 1 d . . . . .
C01G C 1.4638(7) 0.6690(3) 0.8948(5) 0.0501(17) Uani 1 1 d . . . . .
H01K H 1.547297 0.665064 0.897306 0.060 Uiso 1 1 calc R U . . .
C01H C -0.3492(8) 0.7874(3) 0.0921(4) 0.0442(15) Uani 1 1 d . . . . .
C01I C 1.0476(8) 1.0467(2) 0.4146(5) 0.0460(15) Uani 1 1 d . . . . .
C01J C 0.2066(7) 0.8514(3) 0.6449(4) 0.0442(16) Uani 1 1 d . . . . .
C01K C -0.3336(9) 0.8715(3) 0.1118(5) 0.0538(19) Uani 1 1 d . . . . .
H01L H -0.286741 0.899036 0.119922 0.065 Uiso 1 1 calc R U . . .
C01L C 0.2104(7) 0.8027(3) 0.3576(5) 0.0477(17) Uani 1 1 d . . . . .
C01M C 1.2962(6) 0.7174(2) 0.9023(4) 0.0370(13) Uani 1 1 d . . . . .
C01N C 1.0343(8) 0.8145(3) 0.9256(5) 0.0512(17) Uani 1 1 d . . . . .
H01N H 0.970652 0.834838 0.929463 0.061 Uiso 1 1 calc R U . . .
C01O C 1.0887(7) 1.0558(2) 0.3479(5) 0.0447(15) Uani 1 1 d . . . . .
H01O H 1.032866 1.060590 0.299012 0.054 Uiso 1 1 calc R U . . .
C01P C -0.1540(10) 0.4610(3) 0.3273(6) 0.060(2) Uani 1 1 d . . . . .
H01P H -0.235069 0.455852 0.298690 0.072 Uiso 1 1 calc R U . . .
C01Q C 1.1483(9) 0.8323(3) 0.9320(5) 0.0514(17) Uani 1 1 d . . . . .
H01Q H 1.161966 0.864444 0.941066 0.062 Uiso 1 1 calc R U . . .
C01R C 0.1083(7) 0.7745(3) 0.4671(5) 0.0448(15) Uani 1 1 d . . . . .
H01M H 0.054727 0.747803 0.451208 0.067 Uiso 1 1 calc R U . . .
H01R H 0.060957 0.803076 0.456502 0.067 Uiso 1 1 calc R U . . .
H01S H 0.146861 0.772367 0.522934 0.067 Uiso 1 1 calc R U . . .
C01S C 0.7635(6) 0.6805(3) 0.6401(4) 0.0470(17) Uani 1 1 d . . . . .
C01T C 1.2560(7) 0.6854(3) 0.1788(5) 0.0468(15) Uani 1 1 d . . . . .
H01T H 1.194631 0.703597 0.191982 0.056 Uiso 1 1 calc R U . . .
C01U C 1.3833(6) 0.6667(3) 0.0923(4) 0.0478(17) Uani 1 1 d . . . . .
H01U H 1.406147 0.672378 0.045069 0.057 Uiso 1 1 calc R U . . .
C01V C 0.7680(8) 0.6340(3) 0.3509(5) 0.0515(19) Uani 1 1 d . . . . .
C01W C 0.2946(9) 0.7808(3) 0.7316(5) 0.0544(19) Uani 1 1 d . . . . .
H01V H 0.333844 0.752458 0.719940 0.082 Uiso 1 1 calc R U . . .
H01W H 0.214135 0.773314 0.738590 0.082 Uiso 1 1 calc R U . . .
H01X H 0.343613 0.794751 0.779524 0.082 Uiso 1 1 calc R U . . .
C01X C 0.7429(7) 0.6151(3) 0.4164(5) 0.0454(16) Uani 1 1 d . . . . .
C01Y C 0.2403(8) 0.8713(3) 0.5795(5) 0.0490(18) Uani 1 1 d . . . . .
C01Z C 0.3188(7) 0.7860(3) 0.3404(5) 0.0450(16) Uani 1 1 d . . . . .
C020 C -0.2672(7) 0.7512(3) 0.0834(4) 0.0432(15) Uani 1 1 d . . . . .
C021 C 0.7743(7) 0.7085(3) 0.5798(4) 0.0437(15) Uani 1 1 d . . . . .
C022 C 0.3246(8) 0.5546(3) 0.7136(5) 0.0496(16) Uani 1 1 d . . . . .
H02A H 0.262844 0.570543 0.734806 0.059 Uiso 1 1 calc R U . . .
H02B H 0.395939 0.549124 0.757595 0.059 Uiso 1 1 calc R U . . .
C023 C 0.9841(8) 0.6417(4) 0.3413(6) 0.061(3) Uani 1 1 d . . . . .
H02C H 0.975284 0.675721 0.336849 0.073 Uiso 1 1 calc R U . . .
H02D H 1.013076 0.633924 0.397275 0.073 Uiso 1 1 calc R U . . .
C024 C -0.1528(7) 0.7720(2) 0.0909(4) 0.0401(14) Uani 1 1 d . . . . .
C025 C -0.2605(8) 0.4369(3) 0.6034(5) 0.0526(18) Uani 1 1 d . . . . .
H025 H -0.288426 0.434812 0.649589 0.063 Uiso 1 1 calc R U . . .
C026 C -0.4648(7) 0.9112(3) 0.7239(6) 0.0529(19) Uani 1 1 d . . . . .
C027 C 1.2914(7) 0.6935(3) 0.1105(5) 0.0514(18) Uani 1 1 d . . . . .
H027 H 1.253301 0.717249 0.075986 0.062 Uiso 1 1 calc R U . . .
C028 C 1.1974(8) 0.6499(3) 0.3307(5) 0.053(2) Uani 1 1 d . . . . .
H02E H 1.186501 0.683679 0.322010 0.064 Uiso 1 1 calc R U . . .
H02F H 1.223419 0.644642 0.387672 0.064 Uiso 1 1 calc R U . . .
C029 C 1.4059(6) 0.6233(2) 0.2097(4) 0.0381(13) Uani 1 1 d . . . . .
C02A C -0.3942(7) 0.9019(3) 0.6688(5) 0.0483(17) Uani 1 1 d . . . . .
C02B C 0.8407(10) 1.0267(3) 0.5354(6) 0.057(2) Uani 1 1 d . . . . .
H02G H 0.758657 1.029458 0.506996 0.068 Uiso 1 1 calc R U . . .
C02C C 0.9346(9) 1.0338(2) 0.4991(6) 0.0523(18) Uani 1 1 d . . . . .
C02D C -0.0006(9) 0.4651(3) 0.4485(5) 0.0516(18) Uani 1 1 d . . . . .
C02E C 0.6801(7) 0.8552(3) 0.3771(5) 0.0490(18) Uani 1 1 d . . . . .
C02F C -0.0677(8) 0.8533(3) 0.1086(5) 0.0532(19) Uani 1 1 d . . . . .
H02H H -0.101702 0.881595 0.079848 0.064 Uiso 1 1 calc R U . . .
H02I H -0.004196 0.841193 0.084633 0.064 Uiso 1 1 calc R U . . .
C02G C 0.8595(8) 0.6189(4) 0.3086(6) 0.058(2) Uani 1 1 d . . . . .
H02J H 0.830123 0.626959 0.252790 0.069 Uiso 1 1 calc R U . . .
H02K H 0.868469 0.584876 0.312559 0.069 Uiso 1 1 calc R U . . .
C02H C 1.4409(6) 0.6324(3) 0.1416(4) 0.0444(15) Uani 1 1 d . . . . .
H02L H 1.504273 0.615114 0.129041 0.053 Uiso 1 1 calc R U . . .
C02I C -0.4185(8) 0.8294(4) 0.8960(5) 0.055(2) Uani 1 1 d . . . . .
H02M H -0.441137 0.823445 0.943198 0.066 Uiso 1 1 calc R U . . .
C02J C 1.4403(6) 0.5898(3) 0.2713(5) 0.0448(15) Uani 1 1 d . . . . .
C02K C 1.2210(7) 0.6783(2) 0.8921(4) 0.0392(13) Uani 1 1 d . . . . .
C02L C 0.5999(7) 0.6797(3) 0.7236(5) 0.0485(17) Uani 1 1 d . . . . .
H02N H 0.631718 0.697326 0.771616 0.073 Uiso 1 1 calc R U . . .
H02O H 0.617519 0.646766 0.733537 0.073 Uiso 1 1 calc R U . . .
H02P H 0.512233 0.684232 0.706218 0.073 Uiso 1 1 calc R U . . .
C02M C 0.1308(8) 0.8390(3) 0.3208(5) 0.0508(17) Uani 1 1 d . . . . .
H02Q H 0.179288 0.867069 0.317625 0.061 Uiso 1 1 calc R U . . .
H02R H 0.074453 0.846624 0.353489 0.061 Uiso 1 1 calc R U . . .
C02N C -0.3083(7) 0.4356(3) 0.4624(5) 0.0498(16) Uani 1 1 d . . . . .
H02S H -0.364518 0.430717 0.413667 0.060 Uiso 1 1 calc R U . . .
C02O C -0.0664(9) 0.6980(3) 0.0760(5) 0.0541(19) Uani 1 1 d . . . . .
H02T H 0.001525 0.679410 0.074049 0.065 Uiso 1 1 calc R U . . .
C02P C -0.3430(7) 0.4311(3) 0.5323(6) 0.0538(18) Uani 1 1 d . . . . .
H02U H -0.424725 0.423948 0.530974 0.065 Uiso 1 1 calc R U . . .
C02Q C 0.1204(8) 0.4616(3) 0.5889(6) 0.059(2) Uani 1 1 d . . . . .
H02V H 0.185840 0.448041 0.568293 0.071 Uiso 1 1 calc R U . . .
H02W H 0.111416 0.442304 0.633262 0.071 Uiso 1 1 calc R U . . .
C02R C -0.3332(8) 0.8009(3) 0.8742(6) 0.056(2) Uani 1 1 d . . . . .
H02X H -0.298828 0.775941 0.907247 0.067 Uiso 1 1 calc R U . . .
C02S C -0.0519(8) 0.7461(3) 0.0890(4) 0.0489(16) Uani 1 1 d . . . . .
H02Y H 0.025224 0.760230 0.096399 0.059 Uiso 1 1 calc R U . . .
C02T C -0.1101(7) 0.8655(3) 0.6872(4) 0.0457(16) Uani 1 1 d . . . . .
H02Z H -0.084505 0.858790 0.743759 0.055 Uiso 1 1 calc R U . . .
H H -0.116300 0.899547 0.680764 0.055 Uiso 1 1 calc R U . . .
C02U C 0.6917(7) 0.6716(3) 0.3311(4) 0.0490(18) Uani 1 1 d . . . . .
C02V C 0.3724(7) 0.8030(3) 0.2756(5) 0.0474(17) Uani 1 1 d . . . . .
H02 H 0.459098 0.795964 0.288405 0.071 Uiso 1 1 calc R U . . .
HA H 0.360600 0.836512 0.269616 0.071 Uiso 1 1 calc R U . . .
HB H 0.332268 0.787521 0.226832 0.071 Uiso 1 1 calc R U . . .
C02W C -0.2807(8) 0.7031(3) 0.0682(5) 0.0488(17) Uani 1 1 d . . . . .
H1 H -0.357808 0.688831 0.059876 0.059 Uiso 1 1 calc R U . . .
C02X C -0.2334(8) 0.8439(3) 0.6535(5) 0.056(2) Uani 1 1 d . . . . .
H2 H -0.258332 0.850447 0.596904 0.067 Uiso 1 1 calc R U . . .
HC H -0.226982 0.809947 0.660303 0.067 Uiso 1 1 calc R U . . .
C02Y C 0.9489(7) 0.6503(3) 0.7463(5) 0.0515(17) Uani 1 1 d . . . . .
H3 H 1.001594 0.622730 0.758441 0.062 Uiso 1 1 calc R U . . .
HD H 0.998093 0.676160 0.734052 0.062 Uiso 1 1 calc R U . . .
C02Z C 1.2664(8) 0.6345(3) 0.8822(5) 0.0493(17) Uani 1 1 d . . . . .
H4 H 1.215656 0.608005 0.874960 0.059 Uiso 1 1 calc R U . . .
C030 C 1.5290(8) 0.5557(3) 0.2849(6) 0.057(2) Uani 1 1 d . . . . .
H030 H 1.581656 0.551730 0.251380 0.069 Uiso 1 1 calc R U . . .
C031 C 0.1968(8) 0.6514(3) 0.6410(6) 0.056(2) Uani 1 1 d . . . . .
H03A H 0.129048 0.629672 0.634004 0.083 Uiso 1 1 calc R U . . .
H03B H 0.174079 0.677294 0.604595 0.083 Uiso 1 1 calc R U . . .
H03C H 0.216959 0.663162 0.694604 0.083 Uiso 1 1 calc R U . . .
C032 C 0.8697(8) 0.7093(4) 0.5350(5) 0.055(2) Uani 1 1 d . . . . .
H03D H 0.833262 0.701304 0.480402 0.082 Uiso 1 1 calc R U . . .
H03E H 0.932938 0.686753 0.557385 0.082 Uiso 1 1 calc R U . . .
H03F H 0.905154 0.740304 0.537732 0.082 Uiso 1 1 calc R U . . .
C033 C 1.0026(7) 0.6612(3) 0.8939(5) 0.0488(17) Uani 1 1 d . . . . .
H03G H 0.966556 0.670141 0.937226 0.059 Uiso 1 1 calc R U . . .
H03H H 1.032015 0.629004 0.903233 0.059 Uiso 1 1 calc R U . . .
C034 C 0.0555(12) 0.4815(3) 0.3313(7) 0.071(3) Uani 1 1 d . . . . .
H034 H 0.113303 0.491088 0.303994 0.085 Uiso 1 1 calc R U . . .
C035 C 0.5518(8) 0.5440(3) 0.6332(5) 0.0511(17) Uani 1 1 d . . . . .
H03I H 0.562186 0.530253 0.685024 0.077 Uiso 1 1 calc R U . . .
H03J H 0.628736 0.557390 0.628712 0.077 Uiso 1 1 calc R U . . .
H03K H 0.526101 0.520103 0.593342 0.077 Uiso 1 1 calc R U . . .
C036 C 0.0579(8) 0.8262(3) 0.2394(5) 0.0509(17) Uani 1 1 d . . . . .
H03L H 0.113679 0.813198 0.210029 0.061 Uiso 1 1 calc R U . . .
H03M H -0.000462 0.801678 0.243839 0.061 Uiso 1 1 calc R U . . .
C037 C -0.5259(9) 0.8308(3) 0.0991(5) 0.0552(18) Uani 1 1 d . . . . .
H037 H -0.609327 0.831924 0.098432 0.066 Uiso 1 1 calc R U . . .
C038 C -0.1806(9) 0.6776(3) 0.0658(5) 0.0557(19) Uani 1 1 d . . . . .
H038 H -0.188860 0.645190 0.056992 0.067 Uiso 1 1 calc R U . . .
C039 C 0.9035(7) 0.6630(3) 0.8170(5) 0.0473(16) Uani 1 1 d . . . . .
H03N H 0.837656 0.641402 0.820688 0.057 Uiso 1 1 calc R U . . .
H03O H 0.868969 0.694557 0.809876 0.057 Uiso 1 1 calc R U . . .
C03A C 0.8700(11) 1.0155(3) 0.6133(7) 0.063(2) Uani 1 1 d . . . . .
H03P H 0.806812 1.010553 0.638673 0.076 Uiso 1 1 calc R U . . .
C03B C 0.1575(7) 0.5104(3) 0.6185(5) 0.0500(16) Uani 1 1 d . . . . .
H03Q H 0.168821 0.530005 0.574979 0.060 Uiso 1 1 calc R U . . .
H03R H 0.093079 0.524431 0.639643 0.060 Uiso 1 1 calc R U . . .
C03C C -0.1418(8) 0.4454(3) 0.6100(5) 0.0485(16) Uani 1 1 d . . . . .
H03S H -0.086076 0.447992 0.659447 0.058 Uiso 1 1 calc R U . . .
C03D C 1.3872(9) 0.6310(3) 0.8833(5) 0.0531(19) Uani 1 1 d . . . . .
H03T H 1.419163 0.601469 0.875807 0.064 Uiso 1 1 calc R U . . .
C03E C -0.0643(12) 0.4725(4) 0.2895(7) 0.071(3) Uani 1 1 d . . . . .
H03U H -0.084475 0.474221 0.234182 0.086 Uiso 1 1 calc R U . . .
C03F C 1.1288(9) 1.0387(3) 0.4870(6) 0.059(2) Uani 1 1 d . . . . .
C03G C 1.0569(9) 1.0299(3) 0.5408(6) 0.056(2) Uani 1 1 d . . . . .
C03H C 0.8237(7) 1.0535(3) 0.3590(5) 0.0488(16) Uani 1 1 d . . . . .
H03V H 0.840914 1.078425 0.325002 0.059 Uiso 1 1 calc R U . . .
H03W H 0.757251 1.064183 0.381544 0.059 Uiso 1 1 calc R U . . .
C03I C 1.4590(13) 0.5330(4) 0.3977(7) 0.085(5) Uani 1 1 d . . . . .
H03X H 1.466365 0.512527 0.440698 0.102 Uiso 1 1 calc R U . . .
C03J C 0.1912(9) 0.9121(3) 0.5326(6) 0.059(2) Uani 1 1 d . . . . .
H03Y H 0.155574 0.902539 0.478696 0.088 Uiso 1 1 calc R U . . .
HE H 0.256432 0.934327 0.533680 0.088 Uiso 1 1 calc R U . . .
HF H 0.128894 0.926532 0.554160 0.088 Uiso 1 1 calc R U . . .
C03K C 0.2741(8) 0.5081(3) 0.6815(5) 0.0495(17) Uani 1 1 d . . . . .
H03Z H 0.335684 0.492024 0.660245 0.059 Uiso 1 1 calc R U . . .
HG H 0.260277 0.489053 0.724990 0.059 Uiso 1 1 calc R U . . .
C03L C -0.4725(8) 0.7893(3) 0.0908(5) 0.0535(18) Uani 1 1 d . . . . .
H03 H -0.519169 0.761735 0.084140 0.064 Uiso 1 1 calc R U . . .
C03M C 0.4348(11) 0.9396(4) 0.3684(7) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.358365 0.926784 0.374875 0.104 Uiso 1 1 calc R U . . .
HH H 0.422677 0.952436 0.315837 0.104 Uiso 1 1 calc R U . . .
HI H 0.462377 0.964124 0.406947 0.104 Uiso 1 1 calc R U . . .
C03N C 0.6290(8) 0.8972(3) 0.3497(5) 0.052(2) Uani 1 1 d . . . . .
C03O C 1.5370(10) 0.5276(4) 0.3499(7) 0.068(3) Uani 1 1 d . . . . .
H6 H 1.597387 0.504194 0.361581 0.081 Uiso 1 1 calc R U . . .
C03P C 0.6797(9) 0.7065(4) 0.2675(5) 0.0559(19) Uani 1 1 d . . . . .
H7 H 0.748145 0.728035 0.280443 0.084 Uiso 1 1 calc R U . . .
HJ H 0.603987 0.723718 0.261898 0.084 Uiso 1 1 calc R U . . .
HK H 0.679044 0.690708 0.218466 0.084 Uiso 1 1 calc R U . . .
C03Q C 0.5274(9) 0.9024(3) 0.3800(5) 0.055(2) Uani 1 1 d . . . . .
C03R C 0.7819(9) 1.0108(3) 0.3097(6) 0.0577(19) Uani 1 1 d . . . . .
H8 H 0.850567 0.998243 0.291264 0.069 Uiso 1 1 calc R U . . .
HL H 0.717712 1.019836 0.263350 0.069 Uiso 1 1 calc R U . . .
C03S C -0.0107(8) 0.8659(3) 0.1931(6) 0.0553(19) Uani 1 1 d . . . . .
H9 H 0.045228 0.892254 0.194582 0.066 Uiso 1 1 calc R U . . .
HM H -0.075099 0.876019 0.217995 0.066 Uiso 1 1 calc R U . . .
C03T C 0.6766(9) 0.9316(3) 0.3018(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.610005 0.942666 0.258462 0.066 Uiso 1 1 calc R U . . .
HN H 0.738507 0.916859 0.279320 0.066 Uiso 1 1 calc R U . . .
C03U C 0.0899(11) 0.4768(3) 0.4100(8) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.171620 0.481152 0.438056 0.084 Uiso 1 1 calc R U . . .
C03V C 0.9890(11) 1.0112(3) 0.6559(6) 0.067(3) Uani 1 1 d . . . . .
H12 H 1.006072 1.003199 0.709514 0.080 Uiso 1 1 calc R U . . .
C03W C 1.2138(8) 1.0577(3) 0.3545(6) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.243728 1.064438 0.310244 0.069 Uiso 1 1 calc R U . . .
C03X C 0.7985(9) 0.5748(3) 0.4637(6) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.804793 0.548919 0.429157 0.086 Uiso 1 1 calc R U . . .
HO H 0.748010 0.565623 0.498623 0.086 Uiso 1 1 calc R U . . .
HP H 0.879363 0.583196 0.494639 0.086 Uiso 1 1 calc R U . . .
C03Y C 0.7888(10) 0.8323(5) 0.3627(6) 0.069(3) Uani 1 1 d . . . . .
H15 H 0.781489 0.830547 0.306500 0.104 Uiso 1 1 calc R U . . .
HQ H 0.795823 0.801029 0.384719 0.104 Uiso 1 1 calc R U . . .
HR H 0.861006 0.850264 0.387500 0.104 Uiso 1 1 calc R U . . .
C03Z C 0.7333(9) 0.9732(3) 0.3541(6) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.671326 0.986848 0.377859 0.069 Uiso 1 1 calc R U . . .
HS H 0.800195 0.961708 0.396878 0.069 Uiso 1 1 calc R U . . .
C040 C 1.0837(11) 1.0186(3) 0.6206(6) 0.065(2) Uani 1 1 d . . . . .
H040 H 1.165330 1.016032 0.649980 0.077 Uiso 1 1 calc R U . . .
C041 C -0.4716(11) 0.9724(5) 0.6047(8) 0.082(4) Uani 1 1 d . . . . .
H041 H -0.474120 0.994592 0.564705 0.099 Uiso 1 1 calc R U . . .
C042 C -0.3989(9) 0.9309(5) 0.6056(6) 0.075(3) Uani 1 1 d . . . . .
H042 H -0.357987 0.924253 0.566234 0.090 Uiso 1 1 calc R U . . .
C043 C 1.2545(10) 1.0403(5) 0.4919(7) 0.077(3) Uani 1 1 d . . . . .
H043 H 1.311142 1.034998 0.540278 0.093 Uiso 1 1 calc R U . . .
C044 C -0.5360(9) 0.9497(5) 0.7178(9) 0.085(4) Uani 1 1 d . . . . .
H044 H -0.584263 0.954632 0.753775 0.101 Uiso 1 1 calc R U . . .
C045 C -0.5378(12) 0.9812(7) 0.6597(10) 0.101(5) Uani 1 1 d . . . . .
H045 H -0.583718 1.008895 0.656883 0.122 Uiso 1 1 calc R U . . .
C046 C 1.2938(10) 1.0495(5) 0.4269(8) 0.081(4) Uani 1 1 d . . . . .
H046 H 1.378318 1.050366 0.430888 0.098 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
Cu01 Cu05 2.8738(14) . ?
Cu01 N00L 1.847(7) . ?
Cu01 N01D 1.859(7) . ?
Cu02 Cu04 2.9133(14) . ?
Cu02 N007 1.861(7) . ?
Cu02 N009 1.864(7) . ?
Cu03 N00G 1.865(6) . ?
Cu03 N00H 1.868(6) . ?
Cu04 N00I 1.858(6) . ?
Cu04 N00M 1.868(7) . ?
Cu05 N00A 1.837(7) . ?
Cu05 N00V 1.848(8) . ?
Cu06 N00C 1.852(7) . ?
Cu06 N00P 1.857(7) . ?
N007 N00A 1.379(8) . ?
N007 C015 1.324(11) . ?
N008 C00Y 1.407(11) . ?
N008 C013 1.371(10) . ?
N008 C028 1.440(10) . ?
N009 N00C 1.354(11) . ?
N009 C019 1.359(9) . ?
N00A C021 1.363(11) . ?
N00B C00J 1.388(10) . ?
N00B C02K 1.386(10) . ?
N00B C033 1.458(9) . ?
N00C C01Y 1.345(11) . ?
C00D C00O 1.388(10) . ?
C00D C00S 1.368(11) . ?
C00D C022 1.511(11) . ?
N00E C00T 1.369(10) . ?
N00E C02A 1.394(12) . ?
N00E C02X 1.483(11) . ?
N00F C00Q 1.371(11) . ?
N00F C024 1.371(10) . ?
N00F C02F 1.461(10) . ?
N00G N00L 1.370(11) . ?
N00G C01X 1.346(10) . ?
N00H N00I 1.349(9) . ?
N00H C00O 1.353(10) . ?
N00I C00S 1.360(9) . ?
C00J C00R 1.414(9) . ?
C00J C00W 1.395(11) . ?
N00K C01F 1.385(11) . ?
N00K C02D 1.416(12) . ?
N00K C02Q 1.425(12) . ?
N00L C02U 1.360(9) . ?
N00M C016 1.325(11) . ?
N00M N01D 1.396(8) . ?
C00N C00T 1.394(11) . ?
C00N C014 1.408(12) . ?
C00N C026 1.451(11) . ?
C00O C035 1.493(12) . ?
N00P N00V 1.392(11) . ?
N00P C03Q 1.360(12) . ?
C00Q C01H 1.414(10) . ?
C00Q C01K 1.406(12) . ?
C00R C012 1.400(10) . ?
C00R C01M 1.445(10) . ?
C00S C031 1.522(10) . ?
C00T C017 1.403(12) . ?
C00U C00Z 1.452(12) . ?
C00U C01F 1.404(11) . ?
C00U C02N 1.403(11) . ?
N00V C02E 1.340(10) . ?
C00W H00W 0.9500 . ?
C00W C01N 1.392(13) . ?
N00X C01I 1.350(11) . ?
N00X C02C 1.381(12) . ?
N00X C03H 1.487(12) . ?
C00Y C01A 1.418(12) . ?
C00Y C02J 1.372(13) . ?
C00Z C01P 1.398(12) . ?
C00Z C02D 1.399(13) . ?
C010 H010 0.9500 . ?
C010 C01G 1.394(12) . ?
C010 C01M 1.397(11) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C01E 1.523(11) . ?
C011 C01J 1.499(11) . ?
C012 H012 0.9500 . ?
C012 C01Q 1.388(12) . ?
C013 C01T 1.379(11) . ?
C013 C029 1.420(10) . ?
C014 H014 0.9500 . ?
C014 C02I 1.361(14) . ?
C015 C01S 1.414(10) . ?
C015 C02L 1.506(11) . ?
C016 C01L 1.416(12) . ?
C016 C01R 1.500(10) . ?
C017 H017 0.9500 . ?
C017 C02R 1.402(14) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C023 1.520(10) . ?
C018 C028 1.512(10) . ?
C019 C01J 1.371(13) . ?
C019 C01W 1.496(12) . ?
C01A H01E 0.9500 . ?
C01A C03I 1.36(2) . ?
C01B H01F 0.9900 . ?
C01B H01G 0.9900 . ?
C01B C01S 1.517(13) . ?
C01B C02Y 1.542(10) . ?
C01C H01H 0.9500 . ?
C01C C01K 1.381(14) . ?
C01C C037 1.435(14) . ?
N01D C01Z 1.295(11) . ?
C01E H01I 0.9900 . ?
C01E H01J 0.9900 . ?
C01E C02T 1.528(11) . ?
C01F C03C 1.429(12) . ?
C01G H01K 0.9500 . ?
C01G C03D 1.387(13) . ?
C01H C020 1.438(12) . ?
C01H C03L 1.403(12) . ?
C01I C01O 1.399(12) . ?
C01I C03F 1.402(13) . ?
C01J C01Y 1.430(10) . ?
C01K H01L 0.9500 . ?
C01L C01Z 1.429(11) . ?
C01L C02M 1.435(13) . ?
C01M C02K 1.404(9) . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.377(14) . ?
C01O H01O 0.9500 . ?
C01O C03W 1.404(12) . ?
C01P H01P 0.9500 . ?
C01P C03E 1.394(14) . ?
C01Q H01Q 0.9500 . ?
C01R H01M 0.9800 . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01S C021 1.369(12) . ?
C01T H01T 0.9500 . ?
C01T C027 1.387(13) . ?
C01U H01U 0.9500 . ?
C01U C027 1.404(13) . ?
C01U C02H 1.375(12) . ?
C01V C01X 1.375(13) . ?
C01V C02G 1.492(10) . ?
C01V C02U 1.383(14) . ?
C01W H01V 0.9800 . ?
C01W H01W 0.9800 . ?
C01W H01X 0.9800 . ?
C01X C03X 1.481(14) . ?
C01Y C03J 1.469(14) . ?
C01Z C02V 1.509(10) . ?
C020 C024 1.415(10) . ?
C020 C02W 1.415(11) . ?
C021 C032 1.497(11) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C03K 1.517(11) . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C023 C02G 1.543(11) . ?
C024 C02S 1.380(12) . ?
C025 H025 0.9500 . ?
C025 C02P 1.383(14) . ?
C025 C03C 1.353(13) . ?
C026 C02A 1.436(13) . ?
C026 C044 1.367(16) . ?
C027 H027 0.9500 . ?
C028 H02E 0.9900 . ?
C028 H02F 0.9900 . ?
C029 C02H 1.387(11) . ?
C029 C02J 1.438(11) . ?
C02A C042 1.389(14) . ?
C02B H02G 0.9500 . ?
C02B C02C 1.394(13) . ?
C02B C03A 1.376(15) . ?
C02C C03G 1.412(14) . ?
C02D C03U 1.412(13) . ?
C02E C03N 1.381(14) . ?
C02E C03Y 1.482(14) . ?
C02F H02H 0.9900 . ?
C02F H02I 0.9900 . ?
C02F C03S 1.520(13) . ?
C02G H02J 0.9900 . ?
C02G H02K 0.9900 . ?
C02H H02L 0.9500 . ?
C02I H02M 0.9500 . ?
C02I C02R 1.400(15) . ?
C02J C030 1.391(12) . ?
C02K C02Z 1.394(10) . ?
C02L H02N 0.9800 . ?
C02L H02O 0.9800 . ?
C02L H02P 0.9800 . ?
C02M H02Q 0.9900 . ?
C02M H02R 0.9900 . ?
C02M C036 1.522(11) . ?
C02N H02S 0.9500 . ?
C02N C02P 1.395(13) . ?
C02O H02T 0.9500 . ?
C02O C02S 1.412(12) . ?
C02O C038 1.401(14) . ?
C02P H02U 0.9500 . ?
C02Q H02V 0.9900 . ?
C02Q H02W 0.9900 . ?
C02Q C03B 1.526(12) . ?
C02R H02X 0.9500 . ?
C02S H02Y 0.9500 . ?
C02T H02Z 0.9900 . ?
C02T H 0.9900 . ?
C02T C02X 1.520(10) . ?
C02U C03P 1.492(13) . ?
C02V H02 0.9800 . ?
C02V HA 0.9800 . ?
C02V HB 0.9800 . ?
C02W H1 0.9500 . ?
C02W C038 1.369(14) . ?
C02X H2 0.9900 . ?
C02X HC 0.9900 . ?
C02Y H3 0.9900 . ?
C02Y HD 0.9900 . ?
C02Y C039 1.513(12) . ?
C02Z H4 0.9500 . ?
C02Z C03D 1.377(14) . ?
C030 H030 0.9500 . ?
C030 C03O 1.394(14) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03G 0.9900 . ?
C033 H03H 0.9900 . ?
C033 C039 1.540(10) . ?
C034 H034 0.9500 . ?
C034 C03E 1.41(2) . ?
C034 C03U 1.358(18) . ?
C035 H03I 0.9800 . ?
C035 H03J 0.9800 . ?
C035 H03K 0.9800 . ?
C036 H03L 0.9900 . ?
C036 H03M 0.9900 . ?
C036 C03S 1.509(11) . ?
C037 H037 0.9500 . ?
C037 C03L 1.368(14) . ?
C038 H038 0.9500 . ?
C039 H03N 0.9900 . ?
C039 H03O 0.9900 . ?
C03A H03P 0.9500 . ?
C03A C03V 1.386(17) . ?
C03B H03Q 0.9900 . ?
C03B H03R 0.9900 . ?
C03B C03K 1.512(12) . ?
C03C H03S 0.9500 . ?
C03D H03T 0.9500 . ?
C03E H03U 0.9500 . ?
C03F C03G 1.426(14) . ?
C03F C043 1.415(15) . ?
C03G C040 1.409(14) . ?
C03H H03V 0.9900 . ?
C03H H03W 0.9900 . ?
C03H C03R 1.516(12) . ?
C03I H03X 0.9500 . ?
C03I C03O 1.38(2) . ?
C03J H03Y 0.9800 . ?
C03J HE 0.9800 . ?
C03J HF 0.9800 . ?
C03K H03Z 0.9900 . ?
C03K HG 0.9900 . ?
C03L H03 0.9500 . ?
C03M H5 0.9800 . ?
C03M HH 0.9800 . ?
C03M HI 0.9800 . ?
C03M C03Q 1.485(16) . ?
C03N C03Q 1.401(11) . ?
C03N C03T 1.492(11) . ?
C03O H6 0.9500 . ?
C03P H7 0.9800 . ?
C03P HJ 0.9800 . ?
C03P HK 0.9800 . ?
C03R H8 0.9900 . ?
C03R HL 0.9900 . ?
C03R C03Z 1.524(12) . ?
C03S H9 0.9900 . ?
C03S HM 0.9900 . ?
C03T H10 0.9900 . ?
C03T HN 0.9900 . ?
C03T C03Z 1.557(12) . ?
C03U H11 0.9500 . ?
C03V H12 0.9500 . ?
C03V C040 1.392(16) . ?
C03W H13 0.9500 . ?
C03W C046 1.398(16) . ?
C03X H14 0.9800 . ?
C03X HO 0.9800 . ?
C03X HP 0.9800 . ?
C03Y H15 0.9800 . ?
C03Y HQ 0.9800 . ?
C03Y HR 0.9800 . ?
C03Z H16 0.9900 . ?
C03Z HS 0.9900 . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C041 C042 1.46(2) . ?
C041 C045 1.40(2) . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C043 C046 1.360(16) . ?
C044 H044 0.9500 . ?
C044 C045 1.371(18) . ?
C045 H045 0.9500 . ?
C046 H046 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
N00L Cu01 Cu05 98.8(2) . . ?
N00L Cu01 N01D 174.9(3) . . ?
N01D Cu01 Cu05 85.9(2) . . ?
N007 Cu02 Cu04 85.12(19) . . ?
N007 Cu02 N009 175.2(3) . . ?
N009 Cu02 Cu04 99.70(19) . . ?
N00G Cu03 N00H 176.5(3) . . ?
N00I Cu04 Cu02 103.39(19) . . ?
N00I Cu04 N00M 171.8(3) . . ?
N00M Cu04 Cu02 84.80(19) . . ?
N00A Cu05 Cu01 87.15(19) . . ?
N00A Cu05 N00V 170.2(3) . . ?
N00V Cu05 Cu01 102.6(2) . . ?
N00C Cu06 N00P 175.3(3) . . ?
N00A N007 Cu02 118.6(6) . . ?
C015 N007 Cu02 131.5(5) . . ?
C015 N007 N00A 109.7(7) . . ?
C00Y N008 C028 124.9(7) . . ?
C013 N008 C00Y 109.1(6) . . ?
C013 N008 C028 125.7(7) . . ?
N00C N009 Cu02 119.8(5) . . ?
N00C N009 C019 108.5(7) . . ?
C019 N009 Cu02 131.7(6) . . ?
N007 N00A Cu05 121.8(6) . . ?
C021 N00A Cu05 131.9(5) . . ?
C021 N00A N007 106.3(7) . . ?
C00J N00B C033 124.2(7) . . ?
C02K N00B C00J 108.2(6) . . ?
C02K N00B C033 127.3(7) . . ?
N009 N00C Cu06 119.5(5) . . ?
C01Y N00C Cu06 131.6(6) . . ?
C01Y N00C N009 108.8(7) . . ?
C00O C00D C022 127.5(7) . . ?
C00S C00D C00O 105.1(7) . . ?
C00S C00D C022 127.4(7) . . ?
C00T N00E C02A 108.5(7) . . ?
C00T N00E C02X 126.0(8) . . ?
C02A N00E C02X 124.7(8) . . ?
C00Q N00F C024 109.0(7) . . ?
C00Q N00F C02F 124.3(7) . . ?
C024 N00F C02F 126.7(8) . . ?
N00L N00G Cu03 118.3(5) . . ?
C01X N00G Cu03 133.5(6) . . ?
C01X N00G N00L 107.5(6) . . ?
N00I N00H Cu03 120.8(5) . . ?
N00I N00H C00O 108.2(6) . . ?
C00O N00H Cu03 130.8(5) . . ?
N00H N00I Cu04 120.0(5) . . ?
N00H N00I C00S 107.9(6) . . ?
C00S N00I Cu04 132.1(6) . . ?
N00B C00J C00R 109.4(6) . . ?
N00B C00J C00W 128.9(7) . . ?
C00W C00J C00R 121.7(7) . . ?
C01F N00K C02D 107.4(7) . . ?
C01F N00K C02Q 126.7(8) . . ?
C02D N00K C02Q 125.8(8) . . ?
N00G N00L Cu01 120.4(5) . . ?
C02U N00L Cu01 131.2(7) . . ?
C02U N00L N00G 108.4(7) . . ?
C016 N00M Cu04 133.4(5) . . ?
C016 N00M N01D 107.6(6) . . ?
N01D N00M Cu04 118.9(5) . . ?
C00T C00N C014 120.5(7) . . ?
C00T C00N C026 107.7(7) . . ?
C014 C00N C026 131.6(8) . . ?
C00D C00O C035 129.9(7) . . ?
N00H C00O C00D 109.2(7) . . ?
N00H C00O C035 120.9(7) . . ?
N00V N00P Cu06 121.0(6) . . ?
C03Q N00P Cu06 130.5(6) . . ?
C03Q N00P N00V 108.1(7) . . ?
N00F C00Q C01H 109.5(7) . . ?
N00F C00Q C01K 129.6(7) . . ?
C01K C00Q C01H 120.9(8) . . ?
C00J C00R C01M 106.1(6) . . ?
C012 C00R C00J 119.1(7) . . ?
C012 C00R C01M 134.8(7) . . ?
C00D C00S C031 130.1(7) . . ?
N00I C00S C00D 109.7(7) . . ?
N00I C00S C031 120.2(7) . . ?
N00E C00T C00N 109.9(7) . . ?
N00E C00T C017 128.9(8) . . ?
C00N C00T C017 121.2(7) . . ?
C01F C00U C00Z 106.3(7) . . ?
C01F C00U C02N 120.0(8) . . ?
C02N C00U C00Z 133.7(8) . . ?
N00P N00V Cu05 117.9(5) . . ?
C02E N00V Cu05 133.9(7) . . ?
C02E N00V N00P 107.8(8) . . ?
C00J C00W H00W 121.3 . . ?
C01N C00W C00J 117.3(7) . . ?
C01N C00W H00W 121.3 . . ?
C01I N00X C02C 109.9(8) . . ?
C01I N00X C03H 124.2(7) . . ?
C02C N00X C03H 125.9(8) . . ?
N008 C00Y C01A 129.4(10) . . ?
C02J C00Y N008 108.3(7) . . ?
C02J C00Y C01A 122.3(10) . . ?
C01P C00Z C00U 133.6(9) . . ?
C01P C00Z C02D 119.3(9) . . ?
C02D C00Z C00U 107.1(7) . . ?
C01G C010 H010 120.7 . . ?
C01G C010 C01M 118.6(7) . . ?
C01M C010 H010 120.7 . . ?
H01A C011 H01B 107.6 . . ?
C01E C011 H01A 108.7 . . ?
C01E C011 H01B 108.7 . . ?
C01J C011 H01A 108.7 . . ?
C01J C011 H01B 108.7 . . ?
C01J C011 C01E 114.2(6) . . ?
C00R C012 H012 120.6 . . ?
C01Q C012 C00R 118.9(7) . . ?
C01Q C012 H012 120.6 . . ?
N008 C013 C01T 130.1(7) . . ?
N008 C013 C029 108.1(6) . . ?
C01T C013 C029 121.8(7) . . ?
C00N C014 H014 120.5 . . ?
C02I C014 C00N 119.0(8) . . ?
C02I C014 H014 120.5 . . ?
N007 C015 C01S 108.6(7) . . ?
N007 C015 C02L 120.8(7) . . ?
C01S C015 C02L 130.5(8) . . ?
N00M C016 C01L 110.9(7) . . ?
N00M C016 C01R 120.7(7) . . ?
C01L C016 C01R 128.4(8) . . ?
C00T C017 H017 121.6 . . ?
C00T C017 C02R 116.8(8) . . ?
C02R C017 H017 121.6 . . ?
H01C C018 H01D 108.0 . . ?
C023 C018 H01C 109.5 . . ?
C023 C018 H01D 109.5 . . ?
C028 C018 H01C 109.5 . . ?
C028 C018 H01D 109.5 . . ?
C028 C018 C023 110.9(6) . . ?
N009 C019 C01J 109.7(7) . . ?
N009 C019 C01W 120.2(8) . . ?
C01J C019 C01W 130.1(7) . . ?
C00Y C01A H01E 122.1 . . ?
C03I C01A C00Y 115.7(12) . . ?
C03I C01A H01E 122.1 . . ?
H01F C01B H01G 107.3 . . ?
C01S C01B H01F 108.1 . . ?
C01S C01B H01G 108.1 . . ?
C01S C01B C02Y 116.9(8) . . ?
C02Y C01B H01F 108.1 . . ?
C02Y C01B H01G 108.1 . . ?
C01K C01C H01H 119.6 . . ?
C01K C01C C037 120.8(9) . . ?
C037 C01C H01H 119.6 . . ?
N00M N01D Cu01 119.7(5) . . ?
C01Z N01D Cu01 131.7(5) . . ?
C01Z N01D N00M 108.4(6) . . ?
C011 C01E H01I 109.1 . . ?
C011 C01E H01J 109.1 . . ?
C011 C01E C02T 112.4(6) . . ?
H01I C01E H01J 107.9 . . ?
C02T C01E H01I 109.1 . . ?
C02T C01E H01J 109.1 . . ?
N00K C01F C00U 110.2(7) . . ?
N00K C01F C03C 129.0(8) . . ?
C00U C01F C03C 120.7(7) . . ?
C010 C01G H01K 120.0 . . ?
C03D C01G C010 120.1(7) . . ?
C03D C01G H01K 120.0 . . ?
C00Q C01H C020 105.8(7) . . ?
C03L C01H C00Q 119.5(8) . . ?
C03L C01H C020 134.7(7) . . ?
N00X C01I C01O 129.5(8) . . ?
N00X C01I C03F 109.2(8) . . ?
C01O C01I C03F 121.3(8) . . ?
C019 C01J C011 128.4(7) . . ?
C019 C01J C01Y 104.7(7) . . ?
C01Y C01J C011 126.9(8) . . ?
C00Q C01K H01L 120.7 . . ?
C01C C01K C00Q 118.5(8) . . ?
C01C C01K H01L 120.7 . . ?
C016 C01L C01Z 101.7(7) . . ?
C016 C01L C02M 129.1(7) . . ?
C01Z C01L C02M 129.2(8) . . ?
C010 C01M C00R 132.8(6) . . ?
C010 C01M C02K 120.3(7) . . ?
C02K C01M C00R 106.9(6) . . ?
C00W C01N H01N 119.1 . . ?
C01Q C01N C00W 121.8(8) . . ?
C01Q C01N H01N 119.1 . . ?
C01I C01O H01O 120.6 . . ?
C01I C01O C03W 118.9(8) . . ?
C03W C01O H01O 120.6 . . ?
C00Z C01P H01P 121.0 . . ?
C03E C01P C00Z 118.0(11) . . ?
C03E C01P H01P 121.0 . . ?
C012 C01Q H01Q 119.4 . . ?
C01N C01Q C012 121.2(8) . . ?
C01N C01Q H01Q 119.4 . . ?
C016 C01R H01M 109.5 . . ?
C016 C01R H01R 109.5 . . ?
C016 C01R H01S 109.5 . . ?
H01M C01R H01R 109.5 . . ?
H01M C01R H01S 109.5 . . ?
H01R C01R H01S 109.5 . . ?
C015 C01S C01B 127.7(8) . . ?
C021 C01S C015 105.1(8) . . ?
C021 C01S C01B 127.2(7) . . ?
C013 C01T H01T 120.8 . . ?
C013 C01T C027 118.5(7) . . ?
C027 C01T H01T 120.8 . . ?
C027 C01U H01U 119.4 . . ?
C02H C01U H01U 119.4 . . ?
C02H C01U C027 121.2(7) . . ?
C01X C01V C02G 128.7(9) . . ?
C01X C01V C02U 106.1(7) . . ?
C02U C01V C02G 125.2(9) . . ?
C019 C01W H01V 109.5 . . ?
C019 C01W H01W 109.5 . . ?
C019 C01W H01X 109.5 . . ?
H01V C01W H01W 109.5 . . ?
H01V C01W H01X 109.5 . . ?
H01W C01W H01X 109.5 . . ?
N00G C01X C01V 109.7(8) . . ?
N00G C01X C03X 120.4(8) . . ?
C01V C01X C03X 129.8(7) . . ?
N00C C01Y C01J 108.3(8) . . ?
N00C C01Y C03J 121.9(7) . . ?
C01J C01Y C03J 129.8(8) . . ?
N01D C01Z C01L 111.4(7) . . ?
N01D C01Z C02V 122.5(7) . . ?
C01L C01Z C02V 126.1(8) . . ?
C024 C020 C01H 106.8(7) . . ?
C024 C020 C02W 119.4(8) . . ?
C02W C020 C01H 133.8(7) . . ?
N00A C021 C01S 110.3(7) . . ?
N00A C021 C032 119.9(8) . . ?
C01S C021 C032 129.8(8) . . ?
C00D C022 H02A 108.4 . . ?
C00D C022 H02B 108.4 . . ?
C00D C022 C03K 115.5(7) . . ?
H02A C022 H02B 107.5 . . ?
C03K C022 H02A 108.4 . . ?
C03K C022 H02B 108.4 . . ?
C018 C023 H02C 109.1 . . ?
C018 C023 H02D 109.1 . . ?
C018 C023 C02G 112.4(7) . . ?
H02C C023 H02D 107.9 . . ?
C02G C023 H02C 109.1 . . ?
C02G C023 H02D 109.1 . . ?
N00F C024 C020 108.8(7) . . ?
N00F C024 C02S 129.7(7) . . ?
C02S C024 C020 121.4(7) . . ?
C02P C025 H025 118.6 . . ?
C03C C025 H025 118.6 . . ?
C03C C025 C02P 122.7(8) . . ?
C02A C026 C00N 104.7(7) . . ?
C044 C026 C00N 133.8(10) . . ?
C044 C026 C02A 121.4(9) . . ?
C01T C027 C01U 120.2(7) . . ?
C01T C027 H027 119.9 . . ?
C01U C027 H027 119.9 . . ?
N008 C028 C018 112.8(6) . . ?
N008 C028 H02E 109.0 . . ?
N008 C028 H02F 109.0 . . ?
C018 C028 H02E 109.0 . . ?
C018 C028 H02F 109.0 . . ?
H02E C028 H02F 107.8 . . ?
C013 C029 C02J 106.4(7) . . ?
C02H C029 C013 118.7(7) . . ?
C02H C029 C02J 134.9(7) . . ?
N00E C02A C026 109.0(7) . . ?
C042 C02A N00E 129.7(10) . . ?
C042 C02A C026 121.3(10) . . ?
C02C C02B H02G 120.9 . . ?
C03A C02B H02G 120.9 . . ?
C03A C02B C02C 118.3(10) . . ?
N00X C02C C02B 131.3(9) . . ?
N00X C02C C03G 107.4(8) . . ?
C02B C02C C03G 121.3(9) . . ?
C00Z C02D N00K 109.0(7) . . ?
C00Z C02D C03U 122.5(10) . . ?
C03U C02D N00K 128.5(10) . . ?
N00V C02E C03N 110.0(8) . . ?
N00V C02E C03Y 121.0(9) . . ?
C03N C02E C03Y 129.1(8) . . ?
N00F C02F H02H 109.1 . . ?
N00F C02F H02I 109.1 . . ?
N00F C02F C03S 112.5(7) . . ?
H02H C02F H02I 107.8 . . ?
C03S C02F H02H 109.1 . . ?
C03S C02F H02I 109.1 . . ?
C01V C02G C023 112.4(7) . . ?
C01V C02G H02J 109.1 . . ?
C01V C02G H02K 109.1 . . ?
C023 C02G H02J 109.1 . . ?
C023 C02G H02K 109.1 . . ?
H02J C02G H02K 107.9 . . ?
C01U C02H C029 119.6(7) . . ?
C01U C02H H02L 120.2 . . ?
C029 C02H H02L 120.2 . . ?
C014 C02I H02M 119.7 . . ?
C014 C02I C02R 120.7(8) . . ?
C02R C02I H02M 119.7 . . ?
C00Y C02J C029 108.0(7) . . ?
C00Y C02J C030 120.9(8) . . ?
C030 C02J C029 131.1(8) . . ?
N00B C02K C01M 109.4(6) . . ?
N00B C02K C02Z 129.7(7) . . ?
C02Z C02K C01M 120.8(7) . . ?
C015 C02L H02N 109.5 . . ?
C015 C02L H02O 109.5 . . ?
C015 C02L H02P 109.5 . . ?
H02N C02L H02O 109.5 . . ?
H02N C02L H02P 109.5 . . ?
H02O C02L H02P 109.5 . . ?
C01L C02M H02Q 109.0 . . ?
C01L C02M H02R 109.0 . . ?
C01L C02M C036 112.8(8) . . ?
H02Q C02M H02R 107.8 . . ?
C036 C02M H02Q 109.0 . . ?
C036 C02M H02R 109.0 . . ?
C00U C02N H02S 121.1 . . ?
C02P C02N C00U 117.8(8) . . ?
C02P C02N H02S 121.1 . . ?
C02S C02O H02T 119.9 . . ?
C038 C02O H02T 119.9 . . ?
C038 C02O C02S 120.1(9) . . ?
C025 C02P C02N 121.2(8) . . ?
C025 C02P H02U 119.4 . . ?
C02N C02P H02U 119.4 . . ?
N00K C02Q H02V 108.9 . . ?
N00K C02Q H02W 108.9 . . ?
N00K C02Q C03B 113.5(8) . . ?
H02V C02Q H02W 107.7 . . ?
C03B C02Q H02V 108.9 . . ?
C03B C02Q H02W 108.9 . . ?
C017 C02R H02X 119.1 . . ?
C02I C02R C017 121.9(8) . . ?
C02I C02R H02X 119.1 . . ?
C024 C02S C02O 118.3(8) . . ?
C024 C02S H02Y 120.8 . . ?
C02O C02S H02Y 120.8 . . ?
C01E C02T H02Z 109.2 . . ?
C01E C02T H 109.2 . . ?
H02Z C02T H 107.9 . . ?
C02X C02T C01E 112.0(6) . . ?
C02X C02T H02Z 109.2 . . ?
C02X C02T H 109.2 . . ?
N00L C02U C01V 108.2(8) . . ?
N00L C02U C03P 120.7(9) . . ?
C01V C02U C03P 131.1(7) . . ?
C01Z C02V H02 109.5 . . ?
C01Z C02V HA 109.5 . . ?
C01Z C02V HB 109.5 . . ?
H02 C02V HA 109.5 . . ?
H02 C02V HB 109.5 . . ?
HA C02V HB 109.5 . . ?
C020 C02W H1 120.6 . . ?
C038 C02W C020 118.9(8) . . ?
C038 C02W H1 120.6 . . ?
N00E C02X C02T 112.9(6) . . ?
N00E C02X H2 109.0 . . ?
N00E C02X HC 109.0 . . ?
C02T C02X H2 109.0 . . ?
C02T C02X HC 109.0 . . ?
H2 C02X HC 107.8 . . ?
C01B C02Y H3 109.2 . . ?
C01B C02Y HD 109.2 . . ?
H3 C02Y HD 107.9 . . ?
C039 C02Y C01B 112.0(7) . . ?
C039 C02Y H3 109.2 . . ?
C039 C02Y HD 109.2 . . ?
C02K C02Z H4 121.1 . . ?
C03D C02Z C02K 117.9(8) . . ?
C03D C02Z H4 121.1 . . ?
C02J C030 H030 121.6 . . ?
C02J C030 C03O 116.9(11) . . ?
C03O C030 H030 121.6 . . ?
C00S C031 H03A 109.5 . . ?
C00S C031 H03B 109.5 . . ?
C00S C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C021 C032 H03D 109.5 . . ?
C021 C032 H03E 109.5 . . ?
C021 C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
N00B C033 H03G 108.8 . . ?
N00B C033 H03H 108.8 . . ?
N00B C033 C039 113.7(6) . . ?
H03G C033 H03H 107.7 . . ?
C039 C033 H03G 108.8 . . ?
C039 C033 H03H 108.8 . . ?
C03E C034 H034 119.4 . . ?
C03U C034 H034 119.4 . . ?
C03U C034 C03E 121.1(10) . . ?
C00O C035 H03I 109.5 . . ?
C00O C035 H03J 109.5 . . ?
C00O C035 H03K 109.5 . . ?
H03I C035 H03J 109.5 . . ?
H03I C035 H03K 109.5 . . ?
H03J C035 H03K 109.5 . . ?
C02M C036 H03L 108.6 . . ?
C02M C036 H03M 108.6 . . ?
H03L C036 H03M 107.6 . . ?
C03S C036 C02M 114.7(8) . . ?
C03S C036 H03L 108.6 . . ?
C03S C036 H03M 108.6 . . ?
C01C C037 H037 120.0 . . ?
C03L C037 C01C 120.0(9) . . ?
C03L C037 H037 120.0 . . ?
C02O C038 H038 119.1 . . ?
C02W C038 C02O 121.7(8) . . ?
C02W C038 H038 119.1 . . ?
C02Y C039 C033 113.4(7) . . ?
C02Y C039 H03N 108.9 . . ?
C02Y C039 H03O 108.9 . . ?
C033 C039 H03N 108.9 . . ?
C033 C039 H03O 108.9 . . ?
H03N C039 H03O 107.7 . . ?
C02B C03A H03P 119.0 . . ?
C02B C03A C03V 121.9(10) . . ?
C03V C03A H03P 119.0 . . ?
C02Q C03B H03Q 109.8 . . ?
C02Q C03B H03R 109.8 . . ?
H03Q C03B H03R 108.3 . . ?
C03K C03B C02Q 109.3(7) . . ?
C03K C03B H03Q 109.8 . . ?
C03K C03B H03R 109.8 . . ?
C01F C03C H03S 121.4 . . ?
C025 C03C C01F 117.3(8) . . ?
C025 C03C H03S 121.4 . . ?
C01G C03D H03T 118.8 . . ?
C02Z C03D C01G 122.3(8) . . ?
C02Z C03D H03T 118.8 . . ?
C01P C03E C034 121.6(11) . . ?
C01P C03E H03U 119.2 . . ?
C034 C03E H03U 119.2 . . ?
C01I C03F C03G 106.3(9) . . ?
C01I C03F C043 118.7(9) . . ?
C043 C03F C03G 135.0(9) . . ?
C02C C03G C03F 107.1(8) . . ?
C040 C03G C02C 119.0(9) . . ?
C040 C03G C03F 133.9(10) . . ?
N00X C03H H03V 108.9 . . ?
N00X C03H H03W 108.9 . . ?
N00X C03H C03R 113.5(7) . . ?
H03V C03H H03W 107.7 . . ?
C03R C03H H03V 108.9 . . ?
C03R C03H H03W 108.9 . . ?
C01A C03I H03X 118.6 . . ?
C01A C03I C03O 122.8(9) . . ?
C03O C03I H03X 118.6 . . ?
C01Y C03J H03Y 109.5 . . ?
C01Y C03J HE 109.5 . . ?
C01Y C03J HF 109.5 . . ?
H03Y C03J HE 109.5 . . ?
H03Y C03J HF 109.5 . . ?
HE C03J HF 109.5 . . ?
C022 C03K H03Z 108.6 . . ?
C022 C03K HG 108.6 . . ?
C03B C03K C022 114.8(7) . . ?
C03B C03K H03Z 108.6 . . ?
C03B C03K HG 108.6 . . ?
H03Z C03K HG 107.5 . . ?
C01H C03L H03 119.9 . . ?
C037 C03L C01H 120.3(8) . . ?
C037 C03L H03 119.9 . . ?
H5 C03M HH 109.5 . . ?
H5 C03M HI 109.5 . . ?
HH C03M HI 109.5 . . ?
C03Q C03M H5 109.5 . . ?
C03Q C03M HH 109.5 . . ?
C03Q C03M HI 109.5 . . ?
C02E C03N C03Q 106.0(8) . . ?
C02E C03N C03T 127.1(8) . . ?
C03Q C03N C03T 126.8(9) . . ?
C030 C03O H6 119.3 . . ?
C03I C03O C030 121.4(10) . . ?
C03I C03O H6 119.3 . . ?
C02U C03P H7 109.5 . . ?
C02U C03P HJ 109.5 . . ?
C02U C03P HK 109.5 . . ?
H7 C03P HJ 109.5 . . ?
H7 C03P HK 109.5 . . ?
HJ C03P HK 109.5 . . ?
N00P C03Q C03M 121.2(7) . . ?
N00P C03Q C03N 108.2(9) . . ?
C03N C03Q C03M 130.7(9) . . ?
C03H C03R H8 109.1 . . ?
C03H C03R HL 109.1 . . ?
C03H C03R C03Z 112.7(8) . . ?
H8 C03R HL 107.8 . . ?
C03Z C03R H8 109.1 . . ?
C03Z C03R HL 109.1 . . ?
C02F C03S H9 109.0 . . ?
C02F C03S HM 109.0 . . ?
C036 C03S C02F 113.0(8) . . ?
C036 C03S H9 109.0 . . ?
C036 C03S HM 109.0 . . ?
H9 C03S HM 107.8 . . ?
C03N C03T H10 109.8 . . ?
C03N C03T HN 109.8 . . ?
C03N C03T C03Z 109.4(7) . . ?
H10 C03T HN 108.2 . . ?
C03Z C03T H10 109.8 . . ?
C03Z C03T HN 109.8 . . ?
C02D C03U H11 121.3 . . ?
C034 C03U C02D 117.4(11) . . ?
C034 C03U H11 121.3 . . ?
C03A C03V H12 119.8 . . ?
C03A C03V C040 120.5(10) . . ?
C040 C03V H12 119.8 . . ?
C01O C03W H13 120.4 . . ?
C01O C03W C046 119.3(9) . . ?
C046 C03W H13 120.4 . . ?
C01X C03X H14 109.5 . . ?
C01X C03X HO 109.5 . . ?
C01X C03X HP 109.5 . . ?
H14 C03X HO 109.5 . . ?
H14 C03X HP 109.5 . . ?
HO C03X HP 109.5 . . ?
C02E C03Y H15 109.5 . . ?
C02E C03Y HQ 109.5 . . ?
C02E C03Y HR 109.5 . . ?
H15 C03Y HQ 109.5 . . ?
H15 C03Y HR 109.5 . . ?
HQ C03Y HR 109.5 . . ?
C03R C03Z C03T 113.3(8) . . ?
C03R C03Z H16 108.9 . . ?
C03R C03Z HS 108.9 . . ?
C03T C03Z H16 108.9 . . ?
C03T C03Z HS 108.9 . . ?
H16 C03Z HS 107.7 . . ?
C03G C040 H040 120.5 . . ?
C03V C040 C03G 119.0(11) . . ?
C03V C040 H040 120.5 . . ?
C042 C041 H041 118.4 . . ?
C045 C041 H041 118.4 . . ?
C045 C041 C042 123.2(11) . . ?
C02A C042 C041 114.5(11) . . ?
C02A C042 H042 122.8 . . ?
C041 C042 H042 122.8 . . ?
C03F C043 H043 120.1 . . ?
C046 C043 C03F 119.7(10) . . ?
C046 C043 H043 120.1 . . ?
C026 C044 H044 120.0 . . ?
C026 C044 C045 119.9(13) . . ?
C045 C044 H044 120.0 . . ?
C041 C045 H045 120.2 . . ?
C044 C045 C041 119.5(15) . . ?
C044 C045 H045 120.2 . . ?
C03W C046 H046 118.9 . . ?
C043 C046 C03W 122.1(10) . . ?
C043 C046 H046 118.9 . . ?

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
Cu01 Cu05 N00A N007 -87.7(5) . . . . ?
Cu01 Cu05 N00A C021 90.1(6) . . . . ?
Cu01 Cu05 N00V N00P 90.8(6) . . . . ?
Cu01 Cu05 N00V C02E -96.8(8) . . . . ?
Cu01 N00L C02U C01V -177.9(6) . . . . ?
Cu01 N00L C02U C03P 3.3(11) . . . . ?
Cu01 N01D C01Z C01L 174.2(5) . . . . ?
Cu01 N01D C01Z C02V -4.8(12) . . . . ?
Cu02 Cu04 N00I N00H -89.6(5) . . . . ?
Cu02 Cu04 N00I C00S 91.6(7) . . . . ?
Cu02 Cu04 N00M C016 -93.4(7) . . . . ?
Cu02 Cu04 N00M N01D 90.8(5) . . . . ?
Cu02 N007 N00A Cu05 -5.3(7) . . . . ?
Cu02 N007 N00A C021 176.4(4) . . . . ?
Cu02 N007 C015 C01S -176.5(5) . . . . ?
Cu02 N007 C015 C02L 4.8(11) . . . . ?
Cu02 N009 N00C Cu06 -2.4(7) . . . . ?
Cu02 N009 N00C C01Y -178.8(5) . . . . ?
Cu02 N009 C019 C01J 179.0(5) . . . . ?
Cu02 N009 C019 C01W 0.2(11) . . . . ?
Cu03 N00G N00L Cu01 6.6(7) . . . . ?
Cu03 N00G N00L C02U -172.3(5) . . . . ?
Cu03 N00G C01X C01V 169.9(6) . . . . ?
Cu03 N00G C01X C03X -10.5(12) . . . . ?
Cu03 N00H N00I Cu04 -2.5(7) . . . . ?
Cu03 N00H N00I C00S 176.6(5) . . . . ?
Cu03 N00H C00O C00D -176.2(5) . . . . ?
Cu03 N00H C00O C035 5.3(10) . . . . ?
Cu04 Cu02 N007 N00A 96.1(5) . . . . ?
Cu04 Cu02 N007 C015 -89.0(6) . . . . ?
Cu04 Cu02 N009 N00C -92.8(5) . . . . ?
Cu04 Cu02 N009 C019 89.8(7) . . . . ?
Cu04 N00I C00S C00D 178.5(5) . . . . ?
Cu04 N00I C00S C031 -2.9(11) . . . . ?
Cu04 N00M C016 C01L -176.4(5) . . . . ?
Cu04 N00M C016 C01R 2.4(11) . . . . ?
Cu04 N00M N01D Cu01 1.8(7) . . . . ?
Cu04 N00M N01D C01Z 177.5(5) . . . . ?
Cu05 Cu01 N00L N00G 90.6(5) . . . . ?
Cu05 Cu01 N00L C02U -90.8(7) . . . . ?
Cu05 Cu01 N01D N00M -95.0(5) . . . . ?
Cu05 Cu01 N01D C01Z 90.5(7) . . . . ?
Cu05 N00A C021 C01S -177.5(5) . . . . ?
Cu05 N00A C021 C032 3.2(10) . . . . ?
Cu05 N00V C02E C03N -172.1(6) . . . . ?
Cu05 N00V C02E C03Y 7.0(13) . . . . ?
Cu06 N00C C01Y C01J -175.8(5) . . . . ?
Cu06 N00C C01Y C03J 4.6(12) . . . . ?
Cu06 N00P N00V Cu05 1.4(8) . . . . ?
Cu06 N00P N00V C02E -172.9(5) . . . . ?
Cu06 N00P C03Q C03M -9.7(13) . . . . ?
Cu06 N00P C03Q C03N 171.1(6) . . . . ?
N007 N00A C021 C01S 0.6(8) . . . . ?
N007 N00A C021 C032 -178.7(6) . . . . ?
N007 C015 C01S C01B -176.5(7) . . . . ?
N007 C015 C01S C021 1.6(8) . . . . ?
N008 C00Y C01A C03I -177.6(8) . . . . ?
N008 C00Y C02J C029 -3.5(8) . . . . ?
N008 C00Y C02J C030 176.9(7) . . . . ?
N008 C013 C01T C027 -177.0(8) . . . . ?
N008 C013 C029 C02H 178.1(6) . . . . ?
N008 C013 C029 C02J 0.0(8) . . . . ?
N009 N00C C01Y C01J 0.0(9) . . . . ?
N009 N00C C01Y C03J -179.6(8) . . . . ?
N009 C019 C01J C011 179.1(7) . . . . ?
N009 C019 C01J C01Y -1.3(8) . . . . ?
N00A N007 C015 C01S -1.2(8) . . . . ?
N00A N007 C015 C02L -179.9(6) . . . . ?
N00B C00J C00R C012 -178.4(6) . . . . ?
N00B C00J C00R C01M 0.0(7) . . . . ?
N00B C00J C00W C01N 179.7(7) . . . . ?
N00B C02K C02Z C03D -178.7(7) . . . . ?
N00B C033 C039 C02Y 58.0(10) . . . . ?
N00C N009 C019 C01J 1.4(8) . . . . ?
N00C N009 C019 C01W -177.5(7) . . . . ?
C00D C022 C03K C03B -63.5(10) . . . . ?
N00E C00T C017 C02R 177.6(8) . . . . ?
N00E C02A C042 C041 -175.3(9) . . . . ?
N00F C00Q C01H C020 -0.5(8) . . . . ?
N00F C00Q C01H C03L -179.4(7) . . . . ?
N00F C00Q C01K C01C 178.1(8) . . . . ?
N00F C024 C02S C02O -178.7(7) . . . . ?
N00F C02F C03S C036 66.3(11) . . . . ?
N00G N00L C02U C01V 0.8(8) . . . . ?
N00G N00L C02U C03P -178.0(7) . . . . ?
N00H N00I C00S C00D -0.4(8) . . . . ?
N00H N00I C00S C031 178.2(7) . . . . ?
N00I N00H C00O C00D -1.3(8) . . . . ?
N00I N00H C00O C035 -179.7(7) . . . . ?
C00J N00B C02K C01M 0.2(8) . . . . ?
C00J N00B C02K C02Z 179.3(7) . . . . ?
C00J N00B C033 C039 78.3(10) . . . . ?
C00J C00R C012 C01Q -1.5(11) . . . . ?
C00J C00R C01M C010 -179.2(7) . . . . ?
C00J C00R C01M C02K 0.1(7) . . . . ?
C00J C00W C01N C01Q -1.4(12) . . . . ?
N00K C01F C03C C025 178.2(8) . . . . ?
N00K C02D C03U C034 -177.0(8) . . . . ?
N00K C02Q C03B C03K 179.5(8) . . . . ?
N00L N00G C01X C01V -0.2(8) . . . . ?
N00L N00G C01X C03X 179.3(7) . . . . ?
N00M C016 C01L C01Z -0.1(8) . . . . ?
N00M C016 C01L C02M -178.6(8) . . . . ?
N00M N01D C01Z C01L -0.8(8) . . . . ?
N00M N01D C01Z C02V -179.7(7) . . . . ?
C00N C00T C017 C02R -0.6(12) . . . . ?
C00N C014 C02I C02R -0.3(13) . . . . ?
C00N C026 C02A N00E 1.1(8) . . . . ?
C00N C026 C02A C042 -179.2(8) . . . . ?
C00N C026 C044 C045 173.6(13) . . . . ?
C00O C00D C00S N00I -0.3(8) . . . . ?
C00O C00D C00S C031 -178.8(8) . . . . ?
C00O C00D C022 C03K -69.0(11) . . . . ?
C00O N00H N00I Cu04 -178.0(5) . . . . ?
C00O N00H N00I C00S 1.1(8) . . . . ?
N00P N00V C02E C03N 0.8(9) . . . . ?
N00P N00V C02E C03Y 179.9(8) . . . . ?
C00Q N00F C024 C020 1.7(8) . . . . ?
C00Q N00F C024 C02S -177.0(7) . . . . ?
C00Q N00F C02F C03S 82.2(9) . . . . ?
C00Q C01H C020 C024 1.4(8) . . . . ?
C00Q C01H C020 C02W -176.8(8) . . . . ?
C00Q C01H C03L C037 0.3(13) . . . . ?
C00R C00J C00W C01N 0.2(10) . . . . ?
C00R C012 C01Q C01N 0.4(13) . . . . ?
C00R C01M C02K N00B -0.2(7) . . . . ?
C00R C01M C02K C02Z -179.4(6) . . . . ?
C00S C00D C00O N00H 1.0(8) . . . . ?
C00S C00D C00O C035 179.3(8) . . . . ?
C00S C00D C022 C03K 110.2(9) . . . . ?
C00T N00E C02A C026 -2.5(8) . . . . ?
C00T N00E C02A C042 177.9(8) . . . . ?
C00T N00E C02X C02T -83.3(10) . . . . ?
C00T C00N C014 C02I 0.4(11) . . . . ?
C00T C00N C026 C02A 0.6(8) . . . . ?
C00T C00N C026 C044 -175.7(11) . . . . ?
C00T C017 C02R C02I 0.7(13) . . . . ?
C00U C00Z C01P C03E 178.2(9) . . . . ?
C00U C00Z C02D N00K 0.4(8) . . . . ?
C00U C00Z C02D C03U -178.5(8) . . . . ?
C00U C01F C03C C025 1.6(11) . . . . ?
C00U C02N C02P C025 -1.9(13) . . . . ?
N00V N00P C03Q C03M 178.1(9) . . . . ?
N00V N00P C03Q C03N -1.1(9) . . . . ?
N00V C02E C03N C03Q -1.4(9) . . . . ?
N00V C02E C03N C03T 174.9(8) . . . . ?
C00W C00J C00R C012 1.2(10) . . . . ?
C00W C00J C00R C01M 179.5(6) . . . . ?
C00W C01N C01Q C012 1.1(13) . . . . ?
N00X C01I C01O C03W 176.6(8) . . . . ?
N00X C01I C03F C03G 2.9(9) . . . . ?
N00X C01I C03F C043 -177.7(9) . . . . ?
N00X C02C C03G C03F -1.0(9) . . . . ?
N00X C02C C03G C040 179.5(8) . . . . ?
N00X C03H C03R C03Z 68.1(10) . . . . ?
C00Y N008 C013 C01T 176.6(7) . . . . ?
C00Y N008 C013 C029 -2.2(8) . . . . ?
C00Y N008 C028 C018 -87.4(10) . . . . ?
C00Y C01A C03I C03O -0.3(14) . . . . ?
C00Y C02J C030 C03O 1.4(12) . . . . ?
C00Z C00U C01F N00K -1.3(8) . . . . ?
C00Z C00U C01F C03C 175.9(7) . . . . ?
C00Z C00U C02N C02P -176.5(8) . . . . ?
C00Z C01P C03E C034 -1.8(15) . . . . ?
C00Z C02D C03U C034 1.6(13) . . . . ?
C010 C01G C03D C02Z -2.6(13) . . . . ?
C010 C01M C02K N00B 179.2(6) . . . . ?
C010 C01M C02K C02Z 0.0(10) . . . . ?
C011 C01E C02T C02X -179.2(8) . . . . ?
C011 C01J C01Y N00C -179.6(7) . . . . ?
C011 C01J C01Y C03J -0.1(14) . . . . ?
C012 C00R C01M C010 -1.2(13) . . . . ?
C012 C00R C01M C02K 178.1(8) . . . . ?
C013 N008 C00Y C01A -176.1(8) . . . . ?
C013 N008 C00Y C02J 3.6(8) . . . . ?
C013 N008 C028 C018 85.4(10) . . . . ?
C013 C01T C027 C01U -0.9(12) . . . . ?
C013 C029 C02H C01U -0.8(11) . . . . ?
C013 C029 C02J C00Y 2.1(8) . . . . ?
C013 C029 C02J C030 -178.3(8) . . . . ?
C014 C00N C00T N00E -178.5(7) . . . . ?
C014 C00N C00T C017 0.1(11) . . . . ?
C014 C00N C026 C02A 176.4(8) . . . . ?
C014 C00N C026 C044 0.0(17) . . . . ?
C014 C02I C02R C017 -0.2(14) . . . . ?
C015 N007 N00A Cu05 178.7(5) . . . . ?
C015 N007 N00A C021 0.4(7) . . . . ?
C015 C01S C021 N00A -1.3(8) . . . . ?
C015 C01S C021 C032 177.9(7) . . . . ?
C016 N00M N01D Cu01 -175.0(5) . . . . ?
C016 N00M N01D C01Z 0.7(8) . . . . ?
C016 C01L C01Z N01D 0.6(8) . . . . ?
C016 C01L C01Z C02V 179.5(7) . . . . ?
C016 C01L C02M C036 -110.8(9) . . . . ?
C018 C023 C02G C01V 179.4(10) . . . . ?
C019 N009 N00C Cu06 175.6(5) . . . . ?
C019 N009 N00C C01Y -0.8(8) . . . . ?
C019 C01J C01Y N00C 0.8(9) . . . . ?
C019 C01J C01Y C03J -179.7(9) . . . . ?
C01A C00Y C02J C029 176.2(7) . . . . ?
C01A C00Y C02J C030 -3.4(11) . . . . ?
C01A C03I C03O C030 -1.6(16) . . . . ?
C01B C01S C021 N00A 176.8(7) . . . . ?
C01B C01S C021 C032 -4.0(13) . . . . ?
C01B C02Y C039 C033 165.3(7) . . . . ?
C01C C037 C03L C01H 0.3(14) . . . . ?
N01D N00M C016 C01L -0.3(8) . . . . ?
N01D N00M C016 C01R 178.6(6) . . . . ?
C01E C011 C01J C019 -90.4(11) . . . . ?
C01E C011 C01J C01Y 90.1(10) . . . . ?
C01E C02T C02X N00E -179.6(8) . . . . ?
C01F N00K C02D C00Z -1.2(9) . . . . ?
C01F N00K C02D C03U 177.6(8) . . . . ?
C01F N00K C02Q C03B -97.6(11) . . . . ?
C01F C00U C00Z C01P -178.0(9) . . . . ?
C01F C00U C00Z C02D 0.5(8) . . . . ?
C01F C00U C02N C02P 6.0(12) . . . . ?
C01G C010 C01M C00R 177.7(7) . . . . ?
C01G C010 C01M C02K -1.6(11) . . . . ?
C01H C00Q C01K C01C -1.5(12) . . . . ?
C01H C020 C024 N00F -1.9(8) . . . . ?
C01H C020 C024 C02S 176.9(7) . . . . ?
C01H C020 C02W C038 -178.0(8) . . . . ?
C01I N00X C02C C02B -177.6(8) . . . . ?
C01I N00X C02C C03G 2.9(9) . . . . ?
C01I N00X C03H C03R 83.2(9) . . . . ?
C01I C01O C03W C046 1.4(14) . . . . ?
C01I C03F C03G C02C -1.1(10) . . . . ?
C01I C03F C03G C040 178.2(10) . . . . ?
C01I C03F C043 C046 0.1(19) . . . . ?
C01J C011 C01E C02T -179.8(7) . . . . ?
C01K C00Q C01H C020 179.2(7) . . . . ?
C01K C00Q C01H C03L 0.3(11) . . . . ?
C01K C01C C037 C03L -1.6(14) . . . . ?
C01L C02M C036 C03S -170.0(8) . . . . ?
C01M C00R C012 C01Q -179.2(7) . . . . ?
C01M C010 C01G C03D 2.8(12) . . . . ?
C01M C02K C02Z C03D 0.3(11) . . . . ?
C01O C01I C03F C03G -178.9(7) . . . . ?
C01O C01I C03F C043 0.4(13) . . . . ?
C01O C03W C046 C043 -1(2) . . . . ?
C01P C00Z C02D N00K 179.2(7) . . . . ?
C01P C00Z C02D C03U 0.3(12) . . . . ?
C01R C016 C01L C01Z -178.9(8) . . . . ?
C01R C016 C01L C02M 2.6(14) . . . . ?
C01S C01B C02Y C039 67.2(10) . . . . ?
C01T C013 C029 C02H -0.8(10) . . . . ?
C01T C013 C029 C02J -178.8(6) . . . . ?
C01W C019 C01J C011 -2.2(13) . . . . ?
C01W C019 C01J C01Y 177.4(8) . . . . ?
C01X N00G N00L Cu01 178.5(5) . . . . ?
C01X N00G N00L C02U -0.4(8) . . . . ?
C01X C01V C02G C023 -88.4(12) . . . . ?
C01X C01V C02U N00L -0.9(9) . . . . ?
C01X C01V C02U C03P 177.7(8) . . . . ?
C01Z C01L C02M C036 71.1(11) . . . . ?
C020 C01H C03L C037 -178.2(9) . . . . ?
C020 C024 C02S C02O 2.8(11) . . . . ?
C020 C02W C038 C02O -1.6(13) . . . . ?
C022 C00D C00O N00H -179.7(7) . . . . ?
C022 C00D C00O C035 -1.4(13) . . . . ?
C022 C00D C00S N00I -179.6(7) . . . . ?
C022 C00D C00S C031 1.9(14) . . . . ?
C023 C018 C028 N008 176.4(9) . . . . ?
C024 N00F C00Q C01H -0.7(8) . . . . ?
C024 N00F C00Q C01K 179.7(7) . . . . ?
C024 N00F C02F C03S -98.1(10) . . . . ?
C024 C020 C02W C038 3.9(12) . . . . ?
C026 C00N C00T N00E -2.1(8) . . . . ?
C026 C00N C00T C017 176.4(7) . . . . ?
C026 C00N C014 C02I -174.9(8) . . . . ?
C026 C02A C042 C041 5.1(13) . . . . ?
C026 C044 C045 C041 3(2) . . . . ?
C027 C01U C02H C029 1.5(12) . . . . ?
C028 N008 C00Y C01A -2.3(13) . . . . ?
C028 N008 C00Y C02J 177.4(7) . . . . ?
C028 N008 C013 C01T 2.9(12) . . . . ?
C028 N008 C013 C029 -175.9(7) . . . . ?
C028 C018 C023 C02G 178.4(10) . . . . ?
C029 C013 C01T C027 1.6(11) . . . . ?
C029 C02J C030 C03O -178.2(8) . . . . ?
C02A N00E C00T C00N 2.9(8) . . . . ?
C02A N00E C00T C017 -175.5(8) . . . . ?
C02A N00E C02X C02T 84.8(10) . . . . ?
C02A C026 C044 C045 -2.2(19) . . . . ?
C02B C02C C03G C03F 179.5(8) . . . . ?
C02B C02C C03G C040 0.0(13) . . . . ?
C02B C03A C03V C040 0.5(15) . . . . ?
C02C N00X C01I C01O 178.3(7) . . . . ?
C02C N00X C01I C03F -3.7(9) . . . . ?
C02C N00X C03H C03R -94.3(9) . . . . ?
C02C C02B C03A C03V 0.0(13) . . . . ?
C02C C03G C040 C03V 0.5(14) . . . . ?
C02D N00K C01F C00U 1.5(9) . . . . ?
C02D N00K C01F C03C -175.3(8) . . . . ?
C02D N00K C02Q C03B 87.6(11) . . . . ?
C02D C00Z C01P C03E -0.2(13) . . . . ?
C02E C03N C03Q N00P 1.5(9) . . . . ?
C02E C03N C03Q C03M -177.6(10) . . . . ?
C02E C03N C03T C03Z -104.7(10) . . . . ?
C02F N00F C00Q C01H 179.0(7) . . . . ?
C02F N00F C00Q C01K -0.6(12) . . . . ?
C02F N00F C024 C020 -178.0(7) . . . . ?
C02F N00F C024 C02S 3.3(12) . . . . ?
C02G C01V C01X N00G 179.6(8) . . . . ?
C02G C01V C01X C03X 0.1(14) . . . . ?
C02G C01V C02U N00L -179.9(7) . . . . ?
C02G C01V C02U C03P -1.3(14) . . . . ?
C02H C01U C027 C01T -0.7(13) . . . . ?
C02H C029 C02J C00Y -175.4(8) . . . . ?
C02H C029 C02J C030 4.2(14) . . . . ?
C02J C00Y C01A C03I 2.8(12) . . . . ?
C02J C029 C02H C01U 176.5(8) . . . . ?
C02J C030 C03O C03I 1.1(15) . . . . ?
C02K N00B C00J C00R -0.1(8) . . . . ?
C02K N00B C00J C00W -179.6(7) . . . . ?
C02K N00B C033 C039 -108.5(9) . . . . ?
C02K C02Z C03D C01G 1.0(12) . . . . ?
C02L C015 C01S C01B 2.0(13) . . . . ?
C02L C015 C01S C021 -179.9(7) . . . . ?
C02M C01L C01Z N01D 179.1(8) . . . . ?
C02M C01L C01Z C02V -2.1(13) . . . . ?
C02M C036 C03S C02F 171.9(8) . . . . ?
C02N C00U C00Z C01P 4.3(15) . . . . ?
C02N C00U C00Z C02D -177.2(8) . . . . ?
C02N C00U C01F N00K 176.8(7) . . . . ?
C02N C00U C01F C03C -6.0(11) . . . . ?
C02P C025 C03C C01F 2.6(12) . . . . ?
C02Q N00K C01F C00U -174.1(8) . . . . ?
C02Q N00K C01F C03C 9.1(13) . . . . ?
C02Q N00K C02D C00Z 174.5(8) . . . . ?
C02Q N00K C02D C03U -6.7(14) . . . . ?
C02Q C03B C03K C022 177.3(8) . . . . ?
C02S C02O C038 C02W -0.1(14) . . . . ?
C02U C01V C01X N00G 0.7(9) . . . . ?
C02U C01V C01X C03X -178.8(8) . . . . ?
C02U C01V C02G C023 90.3(12) . . . . ?
C02W C020 C024 N00F 176.7(7) . . . . ?
C02W C020 C024 C02S -4.5(11) . . . . ?
C02X N00E C00T C00N 172.5(7) . . . . ?
C02X N00E C00T C017 -5.9(12) . . . . ?
C02X N00E C02A C026 -172.3(7) . . . . ?
C02X N00E C02A C042 8.1(13) . . . . ?
C02Y C01B C01S C015 -87.9(10) . . . . ?
C02Y C01B C01S C021 94.4(10) . . . . ?
C033 N00B C00J C00R 174.2(6) . . . . ?
C033 N00B C00J C00W -5.3(12) . . . . ?
C033 N00B C02K C01M -173.9(6) . . . . ?
C033 N00B C02K C02Z 5.2(12) . . . . ?
C037 C01C C01K C00Q 2.1(13) . . . . ?
C038 C02O C02S C024 -0.5(12) . . . . ?
C03A C02B C02C N00X -179.6(8) . . . . ?
C03A C02B C02C C03G -0.3(12) . . . . ?
C03A C03V C040 C03G -0.8(15) . . . . ?
C03C C025 C02P C02N -2.6(13) . . . . ?
C03E C034 C03U C02D -3.6(15) . . . . ?
C03F C01I C01O C03W -1.1(11) . . . . ?
C03F C03G C040 C03V -178.8(10) . . . . ?
C03F C043 C046 C03W 0(2) . . . . ?
C03G C03F C043 C046 179.1(13) . . . . ?
C03H N00X C01I C01O 0.5(12) . . . . ?
C03H N00X C01I C03F 178.5(7) . . . . ?
C03H N00X C02C C02B 0.1(13) . . . . ?
C03H N00X C02C C03G -179.3(7) . . . . ?
C03H C03R C03Z C03T 173.4(8) . . . . ?
C03L C01H C020 C024 -179.9(9) . . . . ?
C03L C01H C020 C02W 1.8(15) . . . . ?
C03N C03T C03Z C03R -178.6(9) . . . . ?
C03Q N00P N00V Cu05 174.4(6) . . . . ?
C03Q N00P N00V C02E 0.2(9) . . . . ?
C03Q C03N C03T C03Z 70.9(12) . . . . ?
C03T C03N C03Q N00P -174.9(8) . . . . ?
C03T C03N C03Q C03M 6.0(16) . . . . ?
C03U C034 C03E C01P 3.9(16) . . . . ?
C03Y C02E C03N C03Q 179.5(9) . . . . ?
C03Y C02E C03N C03T -4.1(14) . . . . ?
C042 C041 C045 C044 0(2) . . . . ?
C043 C03F C03G C02C 179.7(12) . . . . ?
C043 C03F C03G C040 -1(2) . . . . ?
C044 C026 C02A N00E 178.0(10) . . . . ?
C044 C026 C02A C042 -2.3(14) . . . . ?
C045 C041 C042 C02A -3.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.888

# start Validation Reply Form
_vrf_PLAT971_cu-5b-100k          
;
PROBLEM: Check Calcd Resid. Dens.  0.67A   From Cu05            4.08 eA-3  
RESPONSE:  The alert was mainly due to there is q peak that not assigned to any element. The electron density is near to the metal centres. Thus,such residual density is likely not from unaccounted atom types.
;
# 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_cu-5b-293k
_database_code_depnum_ccdc_archive 'CCDC 2043668'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H66 Cu3 N9'
_chemical_formula_sum            'C63 H66 Cu3 N9'
_chemical_formula_weight         1139.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.52641(11)
_cell_length_b                   29.1085(3)
_cell_length_c                   17.85854(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.9899(10)
_cell_angle_gamma                90
_cell_volume                     5814.11(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.7580
_cell_measurement_theta_min      3.9340
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.972
_diffrn_reflns_theta_min         3.966
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -35.00   0.50    1.50    --   -0.90 -57.00-120.00   82
  2  ω    -12.00  15.00   0.50    1.50    --   -0.90 -57.00-120.00   54
  3  ω    -33.00  39.00   0.50    1.50    --    0.90  82.00 -30.00  144
  4  ω    -31.00  37.00   0.50    1.50    --    0.90  82.00  60.00  136
  5  ω    -28.00  45.00   0.50    1.50    --    0.90  77.00 -90.00  146
  6  ω    -26.00  21.00   0.50    1.50    --    0.90  82.00-150.00   94
  7  ω    -29.00  -3.00   0.50    1.50    --    0.90  77.00  30.00   52
  8  ω     19.00  44.00   0.50    1.50    --    0.90  77.00  30.00   50
  9  ω     68.00  97.00   0.50    6.00    --  105.10 -82.00 120.00   58
 10  ω     76.00 102.00   0.50    6.00    --  105.10 -82.00 -60.00   52
 11  ω     17.00 138.00   0.50    6.00    --  105.10 -19.00-150.00  242
 12  ω     87.00 113.00   0.50    6.00    --  105.10 -82.00 -30.00   52
 13  ω     82.00 187.00   0.50    6.00    --  105.10  38.00-150.00  210
 14  ω     28.00 140.00   0.50    6.00    --  105.10 -82.00 150.00  224
 15  ω     16.00 124.00   0.50    6.00    --  105.10 -57.00 -90.00  216
 16  ω    104.00 194.00   0.50    6.00    --  105.10  38.00-180.00  180
 17  ω     49.00  76.00   0.50    6.00    --  105.10 -82.00-150.00   54
 18  ω     18.00 139.00   0.50    6.00    --  105.10 -82.00 -90.00  242
 19  ω    134.00 194.00   0.50    6.00    --  105.10  82.00-150.00  120
 20  ω     82.00 107.00   0.50    6.00    --  105.10 -82.00-150.00   50
 21  ω    141.00 192.00   0.50    6.00    --  105.10  19.00 -60.00  102
 22  ω     65.00 123.00   0.50    6.00    --  105.10 -82.00  60.00  116
 23  ω     35.00  60.00   0.50    6.00    --  105.10 -82.00  60.00   50
 24  ω    111.00 136.00   0.50    6.00    --  105.10 -82.00 120.00   50
 25  ω     16.00  72.00   0.50    6.00    --  105.10 -57.00  90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037157000
_diffrn_orient_matrix_UB_12      -0.0197926000
_diffrn_orient_matrix_UB_13      -0.0793704000
_diffrn_orient_matrix_UB_21      -0.1226481000
_diffrn_orient_matrix_UB_22      0.0218531000
_diffrn_orient_matrix_UB_23      -0.0357869000
_diffrn_orient_matrix_UB_31      0.0626980000
_diffrn_orient_matrix_UB_32      0.0439361000
_diffrn_orient_matrix_UB_33      -0.0179671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8933
_reflns_number_total             12209
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.054
_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)+(0.0968P)²+1.3283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C3AA(0.5) H3AA(0.5) H3AB(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 H32D(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5) H37C(0.5) H37D(0.5) H37A(0.5)
 H37B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) C57(0.5) H57A(0.5) H57B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3AA(H3AA,H3AB), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37C,H37D), C37(H37A,H37B), C51(H51A,H51B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
 C30(H30), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
  C48(H48), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
 C67(H67), C68(H68)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_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 0.42436(5) 0.61248(2) 0.49022(3) 0.10512(19) Uani 1 1 d . . . . .
Cu2 Cu 0.64748(4) 0.54677(2) 0.48817(3) 0.10019(18) Uani 1 1 d . . . . .
Cu3 Cu 0.48598(4) 0.52912(2) 0.60859(3) 0.10113(19) Uani 1 1 d . . . . .
N1 N 0.3322(3) 0.60313(10) 0.56089(18) 0.0996(8) Uani 1 1 d . . . . .
N2 N 0.3629(2) 0.56849(11) 0.61345(17) 0.1015(8) Uani 1 1 d . . . . .
N3 N 0.6165(2) 0.49219(11) 0.61068(16) 0.0969(7) Uani 1 1 d . . . . .
N4 N 0.6888(2) 0.50027(10) 0.56060(15) 0.0965(7) Uani 1 1 d . . . . .
N5 N 0.6217(3) 0.59855(10) 0.42652(16) 0.1007(8) Uani 1 1 d . . . . .
N6 N 0.5238(3) 0.62568(10) 0.42526(17) 0.1025(8) Uani 1 1 d . . . . .
N7 N -0.2993(2) 0.61342(10) 0.70173(16) 0.0965(7) Uani 1 1 d . . . . .
N8 N 1.1404(3) 0.43670(10) 0.89401(17) 0.1106(9) Uani 1 1 d . . . . .
N9 N 0.9628(4) 0.79197(12) 0.4582(3) 0.1318(12) Uani 1 1 d . . . . .
C1 C 0.1907(5) 0.66731(16) 0.5317(3) 0.1457(17) Uani 1 1 d . . . . .
H1A H 0.249199 0.691232 0.535755 0.219 Uiso 1 1 calc R U . . .
H1B H 0.123777 0.678563 0.549492 0.219 Uiso 1 1 calc R U . . .
H1C H 0.164096 0.657887 0.478761 0.219 Uiso 1 1 calc R U . . .
C2 C 0.2448(3) 0.62737(13) 0.5797(2) 0.1079(11) Uani 1 1 d . . . . .
C3 C 0.2184(3) 0.60826(13) 0.6446(2) 0.1050(10) Uani 1 1 d . . . . .
C3AA C 0.6555(15) 0.6917(6) 0.2873(9) 0.102(3) Uani 0.5 1 d . . P A 1
H3AA H 0.709494 0.676630 0.261067 0.123 Uiso 0.5 1 calc R U P A 1
H3AB H 0.581253 0.697832 0.249448 0.123 Uiso 0.5 1 calc R U P A 1
C4 C 0.2929(3) 0.57151(14) 0.6642(2) 0.1058(11) Uani 1 1 d . . . . .
C5 C 0.3077(4) 0.53784(19) 0.7288(3) 0.1374(15) Uani 1 1 d . . . . .
H5A H 0.373841 0.517882 0.728333 0.206 Uiso 1 1 calc R U . . .
H5B H 0.236075 0.519952 0.722652 0.206 Uiso 1 1 calc R U . . .
H5C H 0.322804 0.554033 0.777044 0.206 Uiso 1 1 calc R U . . .
C6 C 0.6103(4) 0.44294(17) 0.7218(2) 0.1219(12) Uani 1 1 d . . . . .
H6A H 0.645332 0.458810 0.768947 0.183 Uiso 1 1 calc R U . . .
H6B H 0.622852 0.410496 0.729300 0.183 Uiso 1 1 calc R U . . .
H6C H 0.526047 0.449192 0.706986 0.183 Uiso 1 1 calc R U . . .
C7 C 0.6679(3) 0.45920(14) 0.6590(2) 0.0998(9) Uani 1 1 d . . . . .
C8 C 0.7727(3) 0.44444(14) 0.6413(2) 0.1026(10) Uani 1 1 d . . . . .
C9 C 0.7813(3) 0.47174(13) 0.57877(19) 0.0964(9) Uani 1 1 d . . . . .
C10 C 0.8775(3) 0.47254(15) 0.5356(2) 0.1143(11) Uani 1 1 d . . . . .
H10A H 0.848378 0.487717 0.486935 0.171 Uiso 1 1 calc R U . . .
H10B H 0.900097 0.441630 0.526844 0.171 Uiso 1 1 calc R U . . .
H10C H 0.945721 0.488795 0.565260 0.171 Uiso 1 1 calc R U . . .
C11 C 0.7978(4) 0.59606(19) 0.3702(3) 0.1504(18) Uani 1 1 d . . . . .
H11A H 0.793834 0.563776 0.380300 0.226 Uiso 1 1 calc R U . . .
H11B H 0.866476 0.609076 0.405212 0.226 Uiso 1 1 calc R U . . .
H11C H 0.804124 0.600553 0.318101 0.226 Uiso 1 1 calc R U . . .
C12 C 0.6853(3) 0.61946(15) 0.3814(2) 0.1069(11) Uani 1 1 d . . . . .
C13 C 0.6302(4) 0.65909(14) 0.3507(2) 0.1084(11) Uani 1 1 d . . . . .
C14 C 0.5282(3) 0.66156(13) 0.3793(2) 0.1069(10) Uani 1 1 d . . . . .
C15 C 0.4317(5) 0.69711(17) 0.3649(3) 0.1459(16) Uani 1 1 d . . . . .
H15A H 0.374343 0.689736 0.394101 0.219 Uiso 1 1 calc R U . . .
H15B H 0.392831 0.697733 0.310952 0.219 Uiso 1 1 calc R U . . .
H15C H 0.466046 0.726686 0.380480 0.219 Uiso 1 1 calc R U . . .
C16 C 0.1255(4) 0.62430(15) 0.6855(3) 0.1205(13) Uani 1 1 d . . . . .
H16A H 0.154165 0.618261 0.740310 0.145 Uiso 1 1 calc R U . . .
H16B H 0.115499 0.657251 0.678853 0.145 Uiso 1 1 calc R U . . .
C17 C 0.0059(3) 0.60141(15) 0.6568(3) 0.1242(14) Uani 1 1 d . . . . .
H17A H 0.015231 0.568516 0.664661 0.149 Uiso 1 1 calc R U . . .
H17B H -0.022295 0.606881 0.601836 0.149 Uiso 1 1 calc R U . . .
C18 C -0.0876(3) 0.61898(13) 0.6978(2) 0.1096(11) Uani 1 1 d . . . . .
H18A H -0.060217 0.613230 0.752776 0.131 Uiso 1 1 calc R U . . .
H18B H -0.097001 0.651902 0.690300 0.131 Uiso 1 1 calc R U . . .
C19 C -0.2066(3) 0.59581(15) 0.6675(3) 0.1186(12) Uani 1 1 d . . . . .
H19A H -0.230978 0.599956 0.612057 0.142 Uiso 1 1 calc R U . . .
H19B H -0.197533 0.563105 0.677733 0.142 Uiso 1 1 calc R U . . .
C20 C -0.3705(3) 0.65038(13) 0.6757(2) 0.1037(10) Uani 1 1 d . . . . .
C21 C -0.3753(5) 0.6774(2) 0.6115(3) 0.157(2) Uani 1 1 d . . . . .
H21 H -0.325598 0.672205 0.578348 0.188 Uiso 1 1 calc R U . . .
C22 C -0.4603(9) 0.7136(3) 0.5989(5) 0.201(4) Uani 1 1 d . . . . .
H22 H -0.468183 0.732866 0.556462 0.241 Uiso 1 1 calc R U . . .
C23 C -0.5305(8) 0.7198(3) 0.6499(7) 0.225(4) Uani 1 1 d . . . . .
H23 H -0.584135 0.744217 0.641450 0.270 Uiso 1 1 calc R U . . .
C24 C -0.5268(5) 0.6934(2) 0.7097(4) 0.166(2) Uani 1 1 d . . . . .
H24 H -0.579565 0.698406 0.740868 0.199 Uiso 1 1 calc R U . . .
C25 C -0.4446(3) 0.65832(14) 0.7264(2) 0.1081(10) Uani 1 1 d . . . . .
C26 C -0.4129(3) 0.62599(14) 0.7862(2) 0.0996(9) Uani 1 1 d . . . . .
C27 C -0.4492(4) 0.61757(19) 0.8547(3) 0.1312(15) Uani 1 1 d . . . . .
H27 H -0.510221 0.634777 0.866730 0.157 Uiso 1 1 calc R U . . .
C28 C -0.3939(5) 0.5840(3) 0.9027(3) 0.157(2) Uani 1 1 d . . . . .
H28 H -0.415269 0.579075 0.949050 0.188 Uiso 1 1 calc R U . . .
C29 C -0.3073(5) 0.5570(2) 0.8846(3) 0.162(2) Uani 1 1 d . . . . .
H29 H -0.273057 0.533605 0.918106 0.194 Uiso 1 1 calc R U . . .
C30 C -0.2702(4) 0.56373(17) 0.8188(3) 0.1309(14) Uani 1 1 d . . . . .
H30 H -0.211038 0.545361 0.807043 0.157 Uiso 1 1 calc R U . . .
C31 C -0.3233(3) 0.59884(12) 0.76966(19) 0.0934(8) Uani 1 1 d . . . . .
C32 C 0.8542(4) 0.40772(18) 0.6787(3) 0.1327(14) Uani 1 1 d . . . . .
H32A H 0.885752 0.395521 0.637117 0.159 Uiso 0.5 1 calc R U P B 1
H32B H 0.800698 0.384193 0.689252 0.159 Uiso 0.5 1 calc R U P B 1
H32C H 0.910427 0.399789 0.648202 0.159 Uiso 0.5 1 calc R U P C 2
H32D H 0.809990 0.380411 0.686038 0.159 Uiso 0.5 1 calc R U P C 2
C33 C 0.9233(8) 0.4298(2) 0.7616(6) 0.088(2) Uani 0.5 1 d . . P D 2
H33A H 1.005660 0.434755 0.759519 0.106 Uiso 0.5 1 calc R U P D 2
H33B H 0.888694 0.459899 0.764757 0.106 Uiso 0.5 1 calc R U P D 2
C34 C 0.9254(13) 0.4128(6) 0.8142(7) 0.157(5) Uani 0.5 1 d . . P D 2
H34A H 0.893639 0.382394 0.799642 0.188 Uiso 0.5 1 calc R U P D 2
H34B H 0.866044 0.428386 0.835391 0.188 Uiso 0.5 1 calc R U P D 2
C35 C 0.9606(11) 0.4054(6) 0.7485(7) 0.145(4) Uani 0.5 1 d . . P D 1
H35A H 1.025342 0.401099 0.723195 0.174 Uiso 0.5 1 calc R U P D 1
H35B H 0.966808 0.437452 0.764093 0.174 Uiso 0.5 1 calc R U P D 1
C36 C 0.9995(6) 0.3883(2) 0.8056(6) 0.0904(17) Uani 0.5 1 d . . P D 1
H36A H 1.067824 0.371701 0.796506 0.108 Uiso 0.5 1 calc R U P D 1
H36B H 0.940985 0.364860 0.808588 0.108 Uiso 0.5 1 calc R U P D 1
C37 C 1.0428(4) 0.40466(15) 0.8892(2) 0.1285(14) Uani 1 1 d . . . . .
H37C H 1.015587 0.406753 0.936413 0.154 Uiso 0.5 1 calc R U P D 2
H37D H 1.072842 0.373761 0.886187 0.154 Uiso 0.5 1 calc R U P D 2
H37A H 0.977798 0.419527 0.905631 0.154 Uiso 0.5 1 calc R U P D 1
H37B H 1.069535 0.378622 0.922836 0.154 Uiso 0.5 1 calc R U P D 1
C38 C 1.1357(4) 0.48348(13) 0.90755(18) 0.1010(9) Uani 1 1 d . . . . .
C39 C 1.0403(4) 0.51026(16) 0.9138(2) 0.1186(12) Uani 1 1 d . . . . .
H39 H 0.964625 0.497583 0.908148 0.142 Uiso 1 1 calc R U . . .
C40 C 1.0600(5) 0.55642(18) 0.9287(3) 0.1359(15) Uani 1 1 d . . . . .
H40 H 0.996603 0.575170 0.932992 0.163 Uiso 1 1 calc R U . . .
C41 C 1.1709(6) 0.57502(17) 0.9372(3) 0.1433(17) Uani 1 1 d . . . . .
H41 H 1.181913 0.606186 0.948106 0.172 Uiso 1 1 calc R U . . .
C42 C 1.2667(5) 0.54880(16) 0.9301(2) 0.1282(14) Uani 1 1 d . . . . .
H42 H 1.341686 0.562132 0.935645 0.154 Uiso 1 1 calc R U . . .
C43 C 1.2505(4) 0.50200(13) 0.91439(18) 0.1034(10) Uani 1 1 d . . . . .
C44 C 1.3267(4) 0.46552(14) 0.9035(2) 0.1092(11) Uani 1 1 d . . . . .
C45 C 1.4472(5) 0.4617(2) 0.9044(3) 0.1364(15) Uani 1 1 d . . . . .
H45 H 1.496474 0.487438 0.912398 0.164 Uiso 1 1 calc R U . . .
C46 C 1.4929(5) 0.4188(3) 0.8933(3) 0.1540(19) Uani 1 1 d . . . . .
H46 H 1.573427 0.415961 0.893802 0.185 Uiso 1 1 calc R U . . .
C47 C 1.4213(6) 0.3806(2) 0.8814(3) 0.1551(19) Uani 1 1 d . . . . .
H47 H 1.454752 0.352334 0.874245 0.186 Uiso 1 1 calc R U . . .
C48 C 1.3030(5) 0.38265(16) 0.8799(3) 0.1310(14) Uani 1 1 d . . . . .
H48 H 1.255430 0.356450 0.871519 0.157 Uiso 1 1 calc R U . . .
C49 C 1.2550(4) 0.42553(13) 0.89147(19) 0.1069(10) Uani 1 1 d . . . . .
C51 C 0.6932(14) 0.6920(8) 0.3135(9) 0.124(5) Uani 0.5 1 d . . P A 2
H51A H 0.639956 0.703641 0.266728 0.149 Uiso 0.5 1 calc R U P A 2
H51B H 0.760456 0.677149 0.299644 0.149 Uiso 0.5 1 calc R U P A 2
C52 C 0.7113(8) 0.7378(3) 0.3215(5) 0.106(2) Uani 0.5 1 d . . P A 1
H52A H 0.726716 0.756112 0.279666 0.127 Uiso 0.5 1 calc R U P A 1
H52B H 0.652156 0.754026 0.341898 0.127 Uiso 0.5 1 calc R U P A 1
C53 C 0.7417(17) 0.7355(8) 0.3754(12) 0.234(11) Uani 0.5 1 d . . P A 2
H53A H 0.674796 0.752055 0.386485 0.281 Uiso 0.5 1 calc R U P A 2
H53B H 0.791625 0.723978 0.423485 0.281 Uiso 0.5 1 calc R U P A 2
C54 C 0.8100(10) 0.7650(5) 0.3367(7) 0.159(4) Uani 0.5 1 d . . P A 2
H54A H 0.874335 0.748021 0.323007 0.191 Uiso 0.5 1 calc R U P A 2
H54B H 0.759187 0.777971 0.290154 0.191 Uiso 0.5 1 calc R U P A 2
C55 C 0.8163(9) 0.7356(3) 0.3794(5) 0.105(2) Uani 0.5 1 d . . P A 1
H55A H 0.882830 0.727208 0.357664 0.126 Uiso 0.5 1 calc R U P A 1
H55B H 0.809126 0.712707 0.417457 0.126 Uiso 0.5 1 calc R U P A 1
C56 C 0.8565(10) 0.8002(5) 0.3912(8) 0.133(4) Uani 0.5 1 d . . P A 2
H56A H 0.791337 0.810362 0.412831 0.159 Uiso 0.5 1 calc R U P A 2
H56B H 0.876843 0.825965 0.362286 0.159 Uiso 0.5 1 calc R U P A 2
C57 C 0.840(2) 0.7898(6) 0.4220(13) 0.222(11) Uani 0.5 1 d . . P A 1
H57A H 0.818655 0.813669 0.383314 0.267 Uiso 0.5 1 calc R U P A 1
H57B H 0.792637 0.793612 0.459607 0.267 Uiso 0.5 1 calc R U P A 1
C58 C 0.9713(7) 0.78326(15) 0.5368(4) 0.149(2) Uani 1 1 d . . . . .
C59 C 0.8859(8) 0.7734(2) 0.5737(6) 0.185(3) Uani 1 1 d . . . . .
H59 H 0.806826 0.771196 0.545636 0.222 Uiso 1 1 calc R U . . .
C60 C 0.9127(12) 0.7666(3) 0.6518(8) 0.224(5) Uani 1 1 d . . . . .
H60 H 0.852417 0.761543 0.677290 0.269 Uiso 1 1 calc R U . . .
C61 C 1.0308(12) 0.7673(3) 0.6917(5) 0.215(5) Uani 1 1 d . . . . .
H61 H 1.049493 0.761049 0.744381 0.258 Uiso 1 1 calc R U . . .
C62 C 1.1258(8) 0.77720(19) 0.6557(4) 0.182(3) Uani 1 1 d . . . . .
H62 H 1.205373 0.778135 0.683080 0.219 Uiso 1 1 calc R U . . .
C63 C 1.0904(6) 0.78548(14) 0.5755(3) 0.1320(15) Uani 1 1 d . . . . .
C64 C 1.1575(5) 0.79478(12) 0.5184(3) 0.1229(13) Uani 1 1 d . . . . .
C65 C 1.2773(6) 0.8013(2) 0.5194(4) 0.161(2) Uani 1 1 d . . . . .
H65 H 1.334343 0.801162 0.566160 0.194 Uiso 1 1 calc R U . . .
C66 C 1.3119(6) 0.8079(2) 0.4523(5) 0.173(2) Uani 1 1 d . . . . .
H66 H 1.392402 0.811601 0.453228 0.208 Uiso 1 1 calc R U . . .
C67 C 1.2298(6) 0.80910(18) 0.3857(4) 0.1510(18) Uani 1 1 d . . . . .
H67 H 1.256803 0.813111 0.341069 0.181 Uiso 1 1 calc R U . . .
C68 C 1.1108(5) 0.80498(13) 0.3772(3) 0.1287(14) Uani 1 1 d . . . . .
H68 H 1.056321 0.806696 0.329421 0.154 Uiso 1 1 calc R U . . .
C69 C 1.0752(5) 0.79770(12) 0.4481(3) 0.1185(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.856(3) . ?
Cu1 N6 1.857(3) . ?
Cu2 Cu3 2.9911(7) 3_666 ?
Cu2 N4 1.853(3) . ?
Cu2 N5 1.848(3) . ?
Cu3 N2 1.842(3) . ?
Cu3 N3 1.842(3) . ?
N1 N2 1.365(4) . ?
N1 C2 1.337(4) . ?
N2 C4 1.354(4) . ?
N3 N4 1.382(3) . ?
N3 C7 1.330(5) . ?
N4 C9 1.329(4) . ?
N5 N6 1.373(4) . ?
N5 C12 1.357(4) . ?
N6 C14 1.337(5) . ?
N7 C19 1.447(4) . ?
N7 C20 1.364(5) . ?
N7 C31 1.375(4) . ?
N8 C37 1.448(5) . ?
N8 C38 1.386(5) . ?
N8 C49 1.371(5) . ?
N9 C56 1.510(15) . ?
N9 C57 1.41(2) . ?
N9 C58 1.406(7) . ?
N9 C69 1.361(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.490(6) . ?
C2 C3 1.384(5) . ?
C3 C4 1.363(6) . ?
C3 C16 1.509(4) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C13 1.558(17) . ?
C3AA C52 1.547(18) . ?
C4 C5 1.492(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.511(5) . ?
C7 C8 1.388(5) . ?
C8 C9 1.394(5) . ?
C8 C32 1.472(6) . ?
C9 C10 1.496(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.520(6) . ?
C12 C13 1.366(6) . ?
C13 C14 1.392(5) . ?
C13 C51 1.455(19) . ?
C14 C15 1.495(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.505(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.530(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.506(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.382(6) . ?
C20 C25 1.407(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.307(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(6) . ?
C25 C26 1.404(5) . ?
C26 C27 1.406(6) . ?
C26 C31 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C33 1.633(10) . ?
C32 C35 1.524(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.056(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C37 1.676(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.126(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.532(11) . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.374(6) . ?
C38 C43 1.406(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.362(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.394(6) . ?
C43 C44 1.421(6) . ?
C44 C45 1.390(6) . ?
C44 C49 1.414(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.371(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.359(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.401(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C53 1.69(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C55 1.390(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.449(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C56 1.427(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C57 1.74(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.341(9) . ?
C58 C63 1.382(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.368(13) . ?
C60 H60 0.9300 . ?
C60 C61 1.376(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.428(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.411(8) . ?
C63 C64 1.447(7) . ?
C64 C65 1.389(8) . ?
C64 C69 1.381(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.364(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.330(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.348(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.440(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N6 175.04(13) . . ?
N4 Cu2 Cu3 82.72(8) . 3_666 ?
N5 Cu2 Cu3 105.78(9) . 3_666 ?
N5 Cu2 N4 171.46(12) . . ?
N2 Cu3 Cu2 101.09(9) . 3_666 ?
N3 Cu3 Cu2 83.35(8) . 3_666 ?
N3 Cu3 N2 175.32(12) . . ?
N2 N1 Cu1 118.7(2) . . ?
C2 N1 Cu1 133.1(3) . . ?
C2 N1 N2 107.6(3) . . ?
N1 N2 Cu3 120.14(19) . . ?
C4 N2 Cu3 131.5(3) . . ?
C4 N2 N1 108.4(3) . . ?
N4 N3 Cu3 120.3(3) . . ?
C7 N3 Cu3 131.9(2) . . ?
C7 N3 N4 107.4(3) . . ?
N3 N4 Cu2 118.9(2) . . ?
C9 N4 Cu2 133.0(2) . . ?
C9 N4 N3 108.0(3) . . ?
N6 N5 Cu2 119.5(2) . . ?
C12 N5 Cu2 133.4(3) . . ?
C12 N5 N6 107.0(3) . . ?
N5 N6 Cu1 120.0(2) . . ?
C14 N6 Cu1 131.7(3) . . ?
C14 N6 N5 107.8(3) . . ?
C20 N7 C19 125.5(3) . . ?
C20 N7 C31 108.1(3) . . ?
C31 N7 C19 126.1(3) . . ?
C38 N8 C37 125.5(4) . . ?
C49 N8 C37 125.9(4) . . ?
C49 N8 C38 108.5(3) . . ?
C58 N9 C56 131.8(6) . . ?
C58 N9 C57 105.7(10) . . ?
C69 N9 C56 119.5(6) . . ?
C69 N9 C57 145.9(9) . . ?
C69 N9 C58 108.4(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.2(4) . . ?
N1 C2 C3 109.2(4) . . ?
C3 C2 C1 130.5(4) . . ?
C2 C3 C16 127.3(4) . . ?
C4 C3 C2 106.1(3) . . ?
C4 C3 C16 126.5(4) . . ?
H3AA C3AA H3AB 107.9 . . ?
C13 C3AA H3AA 109.2 . . ?
C13 C3AA H3AB 109.2 . . ?
C52 C3AA H3AA 109.2 . . ?
C52 C3AA H3AB 109.2 . . ?
C52 C3AA C13 111.9(10) . . ?
N2 C4 C3 108.6(4) . . ?
N2 C4 C5 120.0(4) . . ?
C3 C4 C5 131.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 120.0(3) . . ?
N3 C7 C8 110.6(3) . . ?
C8 C7 C6 129.4(4) . . ?
C7 C8 C9 103.9(3) . . ?
C7 C8 C32 128.1(4) . . ?
C9 C8 C32 128.0(4) . . ?
N4 C9 C8 110.1(3) . . ?
N4 C9 C10 121.0(3) . . ?
C8 C9 C10 128.8(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N5 C12 C11 118.5(4) . . ?
N5 C12 C13 110.6(3) . . ?
C13 C12 C11 130.9(4) . . ?
C12 C13 C3AA 131.0(8) . . ?
C12 C13 C14 104.3(3) . . ?
C12 C13 C51 120.2(9) . . ?
C14 C13 C3AA 123.9(8) . . ?
C14 C13 C51 133.8(10) . . ?
N6 C14 C13 110.3(4) . . ?
N6 C14 C15 120.6(3) . . ?
C13 C14 C15 129.1(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 H16A 108.9 . . ?
C3 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C3 113.4(3) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.5(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N7 C19 C18 113.0(3) . . ?
N7 C19 H19A 109.0 . . ?
N7 C19 H19B 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N7 C20 C21 129.2(5) . . ?
N7 C20 C25 108.6(3) . . ?
C21 C20 C25 122.2(5) . . ?
C20 C21 H21 121.9 . . ?
C20 C21 C22 116.2(6) . . ?
C22 C21 H21 121.9 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 118.1 . . ?
C24 C23 C22 123.9(8) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(8) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 118.4(5) . . ?
C24 C25 C26 134.6(5) . . ?
C26 C25 C20 107.0(3) . . ?
C25 C26 C27 134.4(4) . . ?
C31 C26 C25 106.9(3) . . ?
C31 C26 C27 118.6(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(5) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(5) . . ?
C31 C30 H30 121.0 . . ?
N7 C31 C26 109.3(3) . . ?
N7 C31 C30 129.3(4) . . ?
C26 C31 C30 121.4(4) . . ?
C8 C32 H32A 103.6 . . ?
C8 C32 H32B 103.6 . . ?
C8 C32 H32C 110.9 . . ?
C8 C32 H32D 110.9 . . ?
C8 C32 C33 104.1(4) . . ?
C8 C32 C35 134.5(8) . . ?
H32A C32 H32B 105.3 . . ?
H32C C32 H32D 109.0 . . ?
C33 C32 H32C 110.9 . . ?
C33 C32 H32D 110.9 . . ?
C35 C32 H32A 103.6 . . ?
C35 C32 H32B 103.6 . . ?
C32 C33 H33A 106.9 . . ?
C32 C33 H33B 106.9 . . ?
H33A C33 H33B 106.7 . . ?
C34 C33 C32 121.6(8) . . ?
C34 C33 H33A 106.9 . . ?
C34 C33 H33B 106.9 . . ?
C33 C34 H34A 105.3 . . ?
C33 C34 H34B 105.3 . . ?
C33 C34 C37 128.2(10) . . ?
H34A C34 H34B 106.0 . . ?
C37 C34 H34A 105.3 . . ?
C37 C34 H34B 105.3 . . ?
C32 C35 H35A 100.4 . . ?
C32 C35 H35B 100.4 . . ?
H35A C35 H35B 104.3 . . ?
C36 C35 C32 145.6(10) . . ?
C36 C35 H35A 100.4 . . ?
C36 C35 H35B 100.4 . . ?
C35 C36 H36A 103.4 . . ?
C35 C36 H36B 103.4 . . ?
C35 C36 C37 135.1(12) . . ?
H36A C36 H36B 105.2 . . ?
C37 C36 H36A 103.4 . . ?
C37 C36 H36B 103.4 . . ?
N8 C37 C34 114.9(5) . . ?
N8 C37 C36 108.9(4) . . ?
N8 C37 H37C 108.5 . . ?
N8 C37 H37D 108.5 . . ?
N8 C37 H37A 109.9 . . ?
N8 C37 H37B 109.9 . . ?
C34 C37 H37C 108.5 . . ?
C34 C37 H37D 108.5 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37C C37 H37D 107.5 . . ?
H37A C37 H37B 108.3 . . ?
N8 C38 C43 108.4(4) . . ?
C39 C38 N8 129.6(4) . . ?
C39 C38 C43 122.0(4) . . ?
C38 C39 H39 120.9 . . ?
C38 C39 C40 118.1(5) . . ?
C40 C39 H39 120.9 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.5(5) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(5) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 C44 107.5(3) . . ?
C42 C43 C38 118.0(4) . . ?
C42 C43 C44 134.4(4) . . ?
C45 C44 C43 135.0(4) . . ?
C45 C44 C49 118.8(5) . . ?
C49 C44 C43 106.1(4) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.9(5) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(6) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.9(5) . . ?
C49 C48 H48 121.1 . . ?
N8 C49 C44 109.4(4) . . ?
N8 C49 C48 129.4(4) . . ?
C48 C49 C44 121.3(5) . . ?
C13 C51 H51A 110.0 . . ?
C13 C51 H51B 110.0 . . ?
C13 C51 C53 108.5(11) . . ?
H51A C51 H51B 108.4 . . ?
C53 C51 H51A 110.0 . . ?
C53 C51 H51B 110.0 . . ?
C3AA C52 H52A 108.0 . . ?
C3AA C52 H52B 108.0 . . ?
H52A C52 H52B 107.2 . . ?
C55 C52 C3AA 117.3(9) . . ?
C55 C52 H52A 108.0 . . ?
C55 C52 H52B 108.0 . . ?
C51 C53 H53A 110.7 . . ?
C51 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 C51 105.4(15) . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.8 . . ?
C56 C54 C53 105.0(13) . . ?
C56 C54 H54A 110.8 . . ?
C56 C54 H54B 110.8 . . ?
C52 C55 H55A 110.2 . . ?
C52 C55 H55B 110.2 . . ?
C52 C55 C57 107.5(10) . . ?
H55A C55 H55B 108.5 . . ?
C57 C55 H55A 110.2 . . ?
C57 C55 H55B 110.2 . . ?
N9 C56 H56A 106.9 . . ?
N9 C56 H56B 106.9 . . ?
C54 C56 N9 121.7(12) . . ?
C54 C56 H56A 106.9 . . ?
C54 C56 H56B 106.9 . . ?
H56A C56 H56B 106.7 . . ?
N9 C57 C55 106.1(16) . . ?
N9 C57 H57A 110.5 . . ?
N9 C57 H57B 110.5 . . ?
C55 C57 H57A 110.5 . . ?
C55 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C59 C58 N9 130.3(8) . . ?
C59 C58 C63 121.5(7) . . ?
C63 C58 N9 108.2(5) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(10) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.6(10) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 118.7 . . ?
C60 C61 C62 122.6(9) . . ?
C62 C61 H61 118.7 . . ?
C61 C62 H62 122.3 . . ?
C63 C62 C61 115.3(8) . . ?
C63 C62 H62 122.3 . . ?
C58 C63 C62 120.5(6) . . ?
C58 C63 C64 107.0(5) . . ?
C62 C63 C64 132.4(7) . . ?
C65 C64 C63 135.7(5) . . ?
C69 C64 C63 106.6(5) . . ?
C69 C64 C65 117.7(5) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(6) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(7) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 117.2 . . ?
C66 C67 C68 125.7(6) . . ?
C68 C67 H67 117.2 . . ?
C67 C68 H68 122.8 . . ?
C67 C68 C69 114.4(5) . . ?
C69 C68 H68 122.8 . . ?
N9 C69 C64 109.9(5) . . ?
N9 C69 C68 128.1(5) . . ?
C64 C69 C68 122.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 N2 Cu3 -4.9(3) . . . . ?
Cu1 N1 N2 C4 172.9(2) . . . . ?
Cu1 N1 C2 C1 10.3(5) . . . . ?
Cu1 N1 C2 C3 -171.0(3) . . . . ?
Cu1 N6 C14 C13 171.1(3) . . . . ?
Cu1 N6 C14 C15 -9.1(6) . . . . ?
Cu2 Cu3 N2 N1 -92.7(2) 3_666 . . . ?
Cu2 Cu3 N2 C4 90.1(3) 3_666 . . . ?
Cu2 Cu3 N3 N4 97.8(2) 3_666 . . . ?
Cu2 Cu3 N3 C7 -90.4(3) 3_666 . . . ?
Cu2 N4 C9 C8 176.8(2) . . . . ?
Cu2 N4 C9 C10 -1.8(5) . . . . ?
Cu2 N5 N6 Cu1 4.2(3) . . . . ?
Cu2 N5 N6 C14 177.4(2) . . . . ?
Cu2 N5 C12 C11 6.0(5) . . . . ?
Cu2 N5 C12 C13 -176.3(3) . . . . ?
Cu3 Cu2 N4 N3 -90.2(2) 3_666 . . . ?
Cu3 Cu2 N4 C9 92.9(3) 3_666 . . . ?
Cu3 Cu2 N5 N6 88.3(2) 3_666 . . . ?
Cu3 Cu2 N5 C12 -96.3(3) 3_666 . . . ?
Cu3 N2 C4 C3 176.9(2) . . . . ?
Cu3 N2 C4 C5 -2.2(5) . . . . ?
Cu3 N3 N4 Cu2 -3.2(3) . . . . ?
Cu3 N3 N4 C9 174.4(2) . . . . ?
Cu3 N3 C7 C6 6.8(5) . . . . ?
Cu3 N3 C7 C8 -173.6(2) . . . . ?
N1 N2 C4 C3 -0.6(4) . . . . ?
N1 N2 C4 C5 -179.6(3) . . . . ?
N1 C2 C3 C4 -0.1(4) . . . . ?
N1 C2 C3 C16 -179.7(3) . . . . ?
N2 N1 C2 C1 -178.9(3) . . . . ?
N2 N1 C2 C3 -0.2(4) . . . . ?
N3 N4 C9 C8 -0.3(3) . . . . ?
N3 N4 C9 C10 -179.0(3) . . . . ?
N3 C7 C8 C9 0.7(4) . . . . ?
N3 C7 C8 C32 -177.9(4) . . . . ?
N4 N3 C7 C6 179.3(3) . . . . ?
N4 N3 C7 C8 -1.0(4) . . . . ?
N5 N6 C14 C13 -1.0(4) . . . . ?
N5 N6 C14 C15 178.8(4) . . . . ?
N5 C12 C13 C3AA -170.4(7) . . . . ?
N5 C12 C13 C14 -0.1(4) . . . . ?
N5 C12 C13 C51 167.5(7) . . . . ?
N6 N5 C12 C11 -178.3(4) . . . . ?
N6 N5 C12 C13 -0.5(4) . . . . ?
N7 C20 C21 C22 179.4(5) . . . . ?
N7 C20 C25 C24 -178.0(4) . . . . ?
N7 C20 C25 C26 2.3(4) . . . . ?
N8 C38 C39 C40 179.1(4) . . . . ?
N8 C38 C43 C42 -178.5(3) . . . . ?
N8 C38 C43 C44 0.9(4) . . . . ?
N9 C58 C59 C60 -179.1(6) . . . . ?
N9 C58 C63 C62 -178.8(4) . . . . ?
N9 C58 C63 C64 -1.4(5) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C1 C2 C3 C16 -1.2(7) . . . . ?
C2 N1 N2 Cu3 -177.3(2) . . . . ?
C2 N1 N2 C4 0.5(4) . . . . ?
C2 C3 C4 N2 0.4(4) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C2 C3 C16 C17 91.6(5) . . . . ?
C3 C16 C17 C18 -178.7(4) . . . . ?
C3AA C13 C14 N6 171.9(7) . . . . ?
C3AA C13 C14 C15 -7.9(9) . . . . ?
C3AA C52 C55 C57 -166.7(12) . . . . ?
C4 C3 C16 C17 -87.8(5) . . . . ?
C6 C7 C8 C9 -179.6(3) . . . . ?
C6 C7 C8 C32 1.8(6) . . . . ?
C7 N3 N4 Cu2 -176.8(2) . . . . ?
C7 N3 N4 C9 0.8(3) . . . . ?
C7 C8 C9 N4 -0.2(4) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C7 C8 C32 C33 -73.5(6) . . . . ?
C7 C8 C32 C35 -86.7(8) . . . . ?
C8 C32 C33 C34 126.4(16) . . . . ?
C8 C32 C35 C36 124(3) . . . . ?
C9 C8 C32 C33 108.2(5) . . . . ?
C9 C8 C32 C35 95.0(8) . . . . ?
C11 C12 C13 C3AA 7.0(9) . . . . ?
C11 C12 C13 C14 177.3(4) . . . . ?
C11 C12 C13 C51 -15.2(9) . . . . ?
C12 N5 N6 Cu1 -172.3(2) . . . . ?
C12 N5 N6 C14 1.0(4) . . . . ?
C12 C13 C14 N6 0.7(4) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C12 C13 C51 C53 -101.5(14) . . . . ?
C13 C3AA C52 C55 56.4(16) . . . . ?
C13 C51 C53 C54 176.2(14) . . . . ?
C14 C13 C51 C53 61.7(15) . . . . ?
C16 C3 C4 N2 180.0(3) . . . . ?
C16 C3 C4 C5 -1.1(7) . . . . ?
C16 C17 C18 C19 179.5(4) . . . . ?
C17 C18 C19 N7 -176.6(4) . . . . ?
C19 N7 C20 C21 3.3(6) . . . . ?
C19 N7 C20 C25 -176.7(3) . . . . ?
C19 N7 C31 C26 175.8(3) . . . . ?
C19 N7 C31 C30 -2.9(6) . . . . ?
C20 N7 C19 C18 87.1(5) . . . . ?
C20 N7 C31 C26 1.5(4) . . . . ?
C20 N7 C31 C30 -177.2(4) . . . . ?
C20 C21 C22 C23 0.4(11) . . . . ?
C20 C25 C26 C27 176.6(4) . . . . ?
C20 C25 C26 C31 -1.4(4) . . . . ?
C21 C20 C25 C24 1.9(6) . . . . ?
C21 C20 C25 C26 -177.7(3) . . . . ?
C21 C22 C23 C24 -1.8(15) . . . . ?
C22 C23 C24 C25 3.2(14) . . . . ?
C23 C24 C25 C20 -3.2(9) . . . . ?
C23 C24 C25 C26 176.3(6) . . . . ?
C24 C25 C26 C27 -2.9(8) . . . . ?
C24 C25 C26 C31 179.1(5) . . . . ?
C25 C20 C21 C22 -0.6(7) . . . . ?
C25 C26 C27 C28 -176.5(4) . . . . ?
C25 C26 C31 N7 -0.1(4) . . . . ?
C25 C26 C31 C30 178.8(3) . . . . ?
C26 C27 C28 C29 -2.6(8) . . . . ?
C27 C26 C31 N7 -178.5(3) . . . . ?
C27 C26 C31 C30 0.4(5) . . . . ?
C27 C28 C29 C30 2.1(9) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 N7 177.7(4) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C31 N7 C19 C18 -86.2(5) . . . . ?
C31 N7 C20 C21 177.6(4) . . . . ?
C31 N7 C20 C25 -2.4(4) . . . . ?
C31 C26 C27 C28 1.4(6) . . . . ?
C32 C8 C9 N4 178.4(3) . . . . ?
C32 C8 C9 C10 -3.1(6) . . . . ?
C32 C33 C34 C37 134.3(10) . . . . ?
C32 C35 C36 C37 -121(2) . . . . ?
C33 C34 C37 N8 23(2) . . . . ?
C35 C36 C37 N8 -60.6(16) . . . . ?
C37 N8 C38 C39 -5.1(6) . . . . ?
C37 N8 C38 C43 175.2(3) . . . . ?
C37 N8 C49 C44 -175.8(3) . . . . ?
C37 N8 C49 C48 3.7(6) . . . . ?
C38 N8 C37 C34 65.8(8) . . . . ?
C38 N8 C37 C36 110.6(5) . . . . ?
C38 N8 C49 C44 0.0(4) . . . . ?
C38 N8 C49 C48 179.4(4) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C38 C43 C44 C45 -178.9(4) . . . . ?
C38 C43 C44 C49 -0.9(4) . . . . ?
C39 C38 C43 C42 1.8(5) . . . . ?
C39 C38 C43 C44 -178.8(3) . . . . ?
C39 C40 C41 C42 1.1(8) . . . . ?
C40 C41 C42 C43 -0.5(7) . . . . ?
C41 C42 C43 C38 -0.8(6) . . . . ?
C41 C42 C43 C44 179.9(4) . . . . ?
C42 C43 C44 C45 0.4(7) . . . . ?
C42 C43 C44 C49 178.4(4) . . . . ?
C43 C38 C39 C40 -1.2(5) . . . . ?
C43 C44 C45 C46 178.0(4) . . . . ?
C43 C44 C49 N8 0.6(4) . . . . ?
C43 C44 C49 C48 -178.9(3) . . . . ?
C44 C45 C46 C47 0.0(8) . . . . ?
C45 C44 C49 N8 178.9(3) . . . . ?
C45 C44 C49 C48 -0.6(5) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 N8 -178.7(4) . . . . ?
C47 C48 C49 C44 0.7(6) . . . . ?
C49 N8 C37 C34 -119.2(7) . . . . ?
C49 N8 C37 C36 -74.4(5) . . . . ?
C49 N8 C38 C39 179.1(4) . . . . ?
C49 N8 C38 C43 -0.6(4) . . . . ?
C49 C44 C45 C46 0.2(6) . . . . ?
C51 C13 C14 N6 -164.3(8) . . . . ?
C51 C13 C14 C15 15.9(10) . . . . ?
C51 C53 C54 C56 -176.7(13) . . . . ?
C52 C3AA C13 C12 -108.2(13) . . . . ?
C52 C3AA C13 C14 83.2(11) . . . . ?
C52 C55 C57 N9 -158.8(10) . . . . ?
C53 C54 C56 N9 77.5(15) . . . . ?
C56 N9 C58 C59 10.5(11) . . . . ?
C56 N9 C58 C63 -170.6(8) . . . . ?
C56 N9 C69 C64 171.6(7) . . . . ?
C56 N9 C69 C68 -9.5(9) . . . . ?
C57 N9 C58 C59 1.7(11) . . . . ?
C57 N9 C58 C63 -179.4(9) . . . . ?
C57 N9 C69 C64 -179.4(15) . . . . ?
C57 N9 C69 C68 -0.5(17) . . . . ?
C58 N9 C56 C54 -101.4(10) . . . . ?
C58 N9 C57 C55 -100.2(10) . . . . ?
C58 N9 C69 C64 -2.3(4) . . . . ?
C58 N9 C69 C68 176.6(4) . . . . ?
C58 C59 C60 C61 -3.8(12) . . . . ?
C58 C63 C64 C65 179.3(5) . . . . ?
C58 C63 C64 C69 0.0(5) . . . . ?
C59 C58 C63 C62 0.2(7) . . . . ?
C59 C58 C63 C64 177.6(4) . . . . ?
C59 C60 C61 C62 3.3(14) . . . . ?
C60 C61 C62 C63 -1.1(11) . . . . ?
C61 C62 C63 C58 -0.7(7) . . . . ?
C61 C62 C63 C64 -177.3(5) . . . . ?
C62 C63 C64 C65 -3.7(9) . . . . ?
C62 C63 C64 C69 177.0(5) . . . . ?
C63 C58 C59 C60 2.1(9) . . . . ?
C63 C64 C65 C66 177.4(5) . . . . ?
C63 C64 C69 N9 1.4(4) . . . . ?
C63 C64 C69 C68 -177.6(3) . . . . ?
C64 C65 C66 C67 1.4(9) . . . . ?
C65 C64 C69 N9 -178.0(4) . . . . ?
C65 C64 C69 C68 3.0(6) . . . . ?
C65 C66 C67 C68 1.2(10) . . . . ?
C66 C67 C68 C69 -1.5(8) . . . . ?
C67 C68 C69 N9 -179.5(4) . . . . ?
C67 C68 C69 C64 -0.7(6) . . . . ?
C69 N9 C56 C54 86.3(11) . . . . ?
C69 N9 C57 C55 76.9(15) . . . . ?
C69 N9 C58 C59 -176.6(5) . . . . ?
C69 N9 C58 C63 2.3(5) . . . . ?
C69 C64 C65 C66 -3.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.080
_oxdiff_exptl_absorpt_empirical_full_min 0.953
