# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cu
_database_code_depnum_ccdc_archive 'CCDC 2047942'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C120 H156 Cu12 N24 S6), 1(C6 H5 Cl)'
_chemical_formula_sum            'C66 H83 Cl Cu6 N12 S3'
_chemical_formula_weight         1557.31
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.7137(2)
_cell_length_b                   24.2606(2)
_cell_length_c                   19.5809(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.4879(13)
_cell_angle_gamma                90
_cell_volume                     6992.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34471
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      69.7640
_cell_measurement_theta_min      3.4890
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       yellow
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.154
_diffrn_reflns_theta_min         3.512
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                20305
_reflns_number_total             26179
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         26179
_refine_ls_number_restraints     1627
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1304
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3606
_refine_ls_wR_factor_ref         0.3833
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(7)
 0.52(7)
2. 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
3. Restrained distances
 N1-C3 = C3-C4 = C4-C5 = C5-N2 = N2-N1 = N3-C16 = C16-C17 = C17-C18 = C18-N4 =
 N4-N3 = N5-C23 = C23-C24 = C24-C25 = C25-N6 = N6-N5 = N7-C36 = C36-C37 = C37-
 C38 = C38-N8 = N8-N7 = N9-C43 = C43-C44 = C44-C45 = C45-N10 = N10-N9 = N11-C56
 = C56-C57 = C57-C58 = C58-N12 = N12-N11 = N13-C63 = C63-C64 = C64-C65 = C65-
 N14 = N14-N13 = N15-C76 = C76-C77 = C77-C78 = C78-N16 = N16-N15 = N17-C83 =
 C83-C84 = C84-C85 = C85-N18 = N18-N17 = N19-C96 = C96-C97 = C97-C98 = C98-N20 =
  N20-N19 = N21-C103 = C103-C104 = C104-C105 = C105-N22 = N22-N21 = N23-C116 =
 C116-C117 = C117-C118 = C118-N24 = N24-N23
 1.35 with sigma of 0.005
 N1-C4 = C3-C5 = C4-N2 = C5-N1 = N2-C3 = N3-C17 = C16-C18 = C17-N4 = C18-N3 =
 N4-C16 = N5-C24 = C23-C25 = C24-N6 = C25-N5 = N6-C23 = N7-C37 = C36-C38 = C37-
 N8 = C38-N7 = N8-C36 = N9-C44 = C43-C45 = C44-N10 = C45-N9 = N10-C43 = N11-C57
 = C56-C58 = C57-N12 = C58-N11 = N12-C56 = N13-C64 = C63-C65 = C64-N14 = C65-
 N13 = N14-C63 = N15-C77 = C76-C78 = C77-N16 = C78-N15 = N16-C76 = N17-C84 =
 C83-C85 = C84-N18 = C85-N17 = N18-C83 = N19-C97 = C96-C98 = C97-N20 = C98-N19 =
  N20-C96 = N21-C104 = C103-C105 = C104-N22 = C105-N21 = N22-C103 = N23-C117 =
 C116-C118 = C117-N24 = C118-N23 = N24-C116
 2.18 with sigma of 0.01
 C1-C2 = C2-C3 = C5-C6 = C6-C7 = C21-C22 = C22-C23 = C25-C26 = C26-C27 = C41-
 C42 = C42-C43 = C45-C46 = C46-C47 = C14-C15 = C15-C16 = C18-C19 = C19-C20 =
 C34-C35 = C35-C36 = C38-C39 = C39-C40 = C54-C55 = C55-C56 = C58-C59 = C59-C60 =
  C4-C8 = C8-C9 = C12-C13 = C13-C17 = C24-C28 = C28-C29 = C32-C33 = C33-C37 =
 C44-C48 = C48-C49 = C52-C53 = C53-C57 = C61-C62 = C62-C63 = C65-C66 = C66-C67 =
  C81-C82 = C82-C83 = C85-C86 = C86-C87 = C101-C102 = C102-C103 = C105-C106 =
 C106-C107 = C74-C75 = C75-C76 = C78-C79 = C79-C80 = C94-C95 = C95-C96 = C98-
 C99 = C99-C100 = C114-C115 = C115-C116 = C118-C119 = C119-C120 = C64-C68 = C68-
 C69 = C72-C73 = C73-C77 = C84-C88 = C88-C89 = C92-C93 = C93-C97 = C104-C108 =
 C108-C109 = C112-C113 = C113-C117
 1.5 with sigma of 0.005
 C1-C3 = C5-C7 = C4-C9 = C12-C17 = C14-C16 = C18-C20 = C21-C23 = C25-C27 = C24-
 C29 = C32-C37 = C34-C36 = C38-C40 = C41-C43 = C45-C47 = C44-C49 = C52-C57 =
 C54-C56 = C58-C60 = C61-C63 = C65-C67 = C64-C69 = C72-C77 = C74-C76 = C78-C80 =
  C81-C83 = C85-C87 = C84-C89 = C92-C97 = C94-C96 = C98-C100 = C101-C103 = C105-
 C107 = C104-C109 = C112-C117 = C114-C116 = C118-C120
 2.45 with sigma of 0.01
 C2-N1 = C2-C4 = C6-N2 = C6-C4 = C15-N3 = C15-C17 = C19-N4 = C19-C17 = C22-N5 =
  C22-C24 = C26-N6 = C26-C24 = C35-N7 = C35-C37 = C39-N8 = C39-C37 = C42-N9 =
 C42-C44 = C46-N10 = C46-C44 = C55-N11 = C55-C57 = C59-N12 = C59-C57 = C62-N13 =
  C62-C64 = C66-N14 = C66-C64 = C75-N15 = C75-C77 = C79-N16 = C79-C77
 2.54 with sigma of 0.01
 S1-C9 = S1-C12 = S2-C29 = S2-C32 = S3-C49 = S3-C52 = S4-C69 = S4-C72 = S5-C89
 = S5-C92 = S6-C109 = S6-C112
 1.74 with sigma of 0.005
 C9-C10 = C11-C12 = C29-C30 = C31-C32 = C49-C50 = C51-C52 = C69-C70 = C71-C72 =
  C89-C90 = C91-C92 = C109-C110 = C111-C112
 1.37 with sigma of 0.005
 C10-C11 = C29-C30 = C50-C51 = C70-C71 = C89-C90 = C110-C111
 1.43 with sigma of 0.005
 S1-C10 = S1-C11 = S2-C30 = S2-C31 = S3-C50 = S3-C51 = S4-C70 = S4-C71 = S5-
 C90 = S5-C91 = S6-C110 = S6-C111
 2.58 with sigma of 0.01
 C9-C12 = C29-C32 = C49-C52 = C69-C72 = C89-C92 = C109-C112
 2.49 with sigma of 0.01
 C9-C11 = C10-C12 = C29-C31 = C30-C32 = C49-C51 = C50-C52 = C69-C71 = C70-C72 =
  C89-C91 = C90-C92 = C109-C111 = C110-C112
 2.33 with sigma of 0.01
 C121-Cl1 = C3A-Cl1A = C5B-Cl1B = C127-Cl2 = C9A-Cl2A = C11B-Cl2B
 1.75 with sigma of 0.005
 Cl1-C122 = Cl1-C126 = Cl1A-C2A = Cl1A-C4A = Cl1B-C4B = Cl1B-C6B = Cl2-C128 =
 Cl2-C132 = Cl2A-C8A = Cl2A-C10A = Cl2B-C10B = Cl2B-C12B
 2.73 with sigma of 0.01
 C1-C2
 1.53 with sigma of 0.001
 C99-C100
 1.53 with sigma of 0.001
 C38-C39
 1.53 with sigma of 0.001
 C39-C40
 1.53 with sigma of 0.001
 C2-C3
 1.53 with sigma of 0.001
 C85-C86
 1.53 with sigma of 0.0005
 C86-C87
 1.53 with sigma of 0.0005
 C74-C75
 1.53 with sigma of 0.0005
 C19-C20
 1.53 with sigma of 0.0001
 C71-C70
 1.42 with sigma of 0.0001
 C95-C96
 1.53 with sigma of 0.0001
 C14-C15
 1.53 with sigma of 0.001
 C15-C14
 1.53 with sigma of 0.0005
 C34-C35
 1.53 with sigma of 0.0001
 C94-C95
 1.53 with sigma of 0.0005
 C59-C60
 1.53 with sigma of 0.0005
 H34C-H123
 2.23 with sigma of 0.02
 H10C-H9B
 2.23 with sigma of 0.02
 C96-C95
 1.53 with sigma of 0.0005
 C101-C102
 1.53 with sigma of 0.0005
 H12C-H74B
 2.1 with sigma of 0.02
 C8-C9
 1.53 with sigma of 0.0005
 C58-C59
 1.53 with sigma of 0.0005
 C25-C26
 1.53 with sigma of 0.0005
 C6-C7
 1.53 with sigma of 0.0005
4. Restrained planarity
 S1, C8, C9, C10, C11, C12, C13
 with sigma of 0.01
 S2, C28, C29, C30, C31, C32, C33
 with sigma of 0.01
 S3, C48, C49, C50, C51, C52, C53
 with sigma of 0.01
 S4, C68, C69, C70, C71, C72, C73
 with sigma of 0.01
 S5, C88, C89, C90, C91, C92, C93
 with sigma of 0.01
 S6, C108, C109, C110, C111, C112, C113
 with sigma of 0.01
 N1, N2, C2, C3, C4, C5, C6, C8
 with sigma of 0.01
 N3, N4, C15, C16, C17, C18, C19, C13
 with sigma of 0.01
 N5, N6, C22, C23, C24, C25, C26, C28
 with sigma of 0.01
 N7, N8, C35, C36, C37, C38, C39, C33
 with sigma of 0.01
 N9, N10, C42, C43, C44, C45, C46, C48
 with sigma of 0.01
 N11, N12, C55, C56, C57, C58, C59, C53
 with sigma of 0.01
 N13, N14, C62, C63, C64, C65, C66, C68
 with sigma of 0.01
 N15, N16, C75, C76, C77, C78, C79, C73
 with sigma of 0.01
 N17, N18, C82, C83, C84, C85, C86, C88
 with sigma of 0.01
 N19, N20, C95, C96, C97, C98, C99, C93
 with sigma of 0.01
 N21, N22, C102, C103, C104, C105, C106, C108
 with sigma of 0.01
 N23, N24, C115, C116, C117, C118, C119, C113
 with sigma of 0.01
 C121, C122, C123, C124, C125, C126, Cl1, Cl1A, Cl1B
 with sigma of 0.01
 C127, C128, C129, C130, C131, C132, Cl2, Cl2A, Cl2B
 with sigma of 0.01
5. Rigid bond restraints
 C120, C119, C118
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
6. Uiso/Uaniso restraints and constraints
C120 \\sim C119 \\sim C118: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A)
\\sim Ueq, Uanis(Cl1B) \\sim Ueq, Uanis(Cl2B) \\sim Ueq, Uanis(S1) \\sim Ueq,
Uanis(S2) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(S5) \\sim
Ueq, Uanis(S6) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq,
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N12)
\\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(N15) \\sim Ueq,
Uanis(N16) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(N19)
\\sim Ueq, Uanis(N20) \\sim Ueq, Uanis(N21) \\sim Ueq, Uanis(N22) \\sim Ueq,
Uanis(N23) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B)
\\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq,
Uanis(C7B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B)
\\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C120) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C118) \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.1
Uanis(C121) = Uanis(C122) = Uanis(C123) = Uanis(C124) = Uanis(C125) =
Uanis(C126) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) =
Uanis(C6A) = Uanis(C1B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) =
Uanis(C6B)
Uanis(C127) = Uanis(C128) = Uanis(C129) = Uanis(C130) = Uanis(C131) =
Uanis(C132) = Uanis(C7A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A)
= Uanis(C12A) = Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) =
Uanis(C11B) = Uanis(C12B)
Uanis(Cl1) = Uanis(Cl1A) = Uanis(Cl1B)
Uanis(Cl2) = Uanis(Cl2A) = Uanis(Cl2B)
Uanis(C2) = Uanis(C1)
Uanis(C99) = Uanis(C100)
Uanis(C38) = Uanis(C39)
Uanis(C39) = Uanis(C40)
Uanis(C75) = Uanis(C74)
Uanis(C85) = Uanis(C86)
Uanis(C86) = Uanis(C87)
Uanis(C19) = Uanis(C20)
Uanis(C69) = Uanis(C70)
Uanis(C18) = Uanis(C19)
Uanis(C15) = Uanis(C14)
Uanis(C95) = Uanis(C94)
Uanis(C12B) = Uanis(C7B)
Uanis(C59) = Uanis(C60)
Uanis(C96) = Uanis(C95)
Uanis(C102) = Uanis(C101)
Uanis(C119) = Uanis(C120)
Uanis(C58) = Uanis(C59)
Uanis(C9) = Uanis(C8)
Uanis(C25) = Uanis(C26)
Uanis(C26) = Uanis(C27)
Uanis(C36) = Uanis(C35)
Uanis(C35) = Uanis(C34)
Uanis(C6) = Uanis(C7)
Uanis(N5) = Uanis(Cu2)
7. Others
 Fixed Sof: Cl1(0.33333) Cl2(0.33333) C121(0.33333) C122(0.33333)
 H122(0.33333) C123(0.33333) H123(0.33333) C124(0.33333) H124(0.33333)
 C125(0.33333) H125(0.33333) C126(0.33333) H126(0.33333) C127(0.33333)
 C128(0.33333) H128(0.33333) C129(0.33333) H129(0.33333) C130(0.33333)
 H130(0.33333) C131(0.33333) H131(0.33333) C132(0.33333) H132(0.33333)
 Cl1A(0.33333) Cl2A(0.33333) C1A(0.33333) H1AA(0.33333) C2A(0.33333)
 H2AA(0.33333) C3A(0.33333) C4A(0.33333) H4A(0.33333) C5A(0.33333) H5A(0.33333)
 C6A(0.33333) H6AA(0.33333) C7A(0.33333) H7AA(0.33333) C8A(0.33333)
 H8AA(0.33333) C9A(0.33333) C10A(0.33333) H10P(0.33333) C11A(0.33333)
 H11J(0.33333) C12A(0.33333) H12D(0.33333) Cl1B(0.33333) Cl2B(0.33333)
 C1B(0.33333) H1BA(0.33333) C2B(0.33333) H2BA(0.33333) C3B(0.33333)
 H3B(0.33333) C4B(0.33333) H4B(0.33333) C5B(0.33333) C6B(0.33333) H6BA(0.33333)
 C7B(0.33333) H7BA(0.33333) C8B(0.33333) H8BA(0.33333) C9B(0.33333)
 H9B(0.33333) C10B(0.33333) H10Q(0.33333) C11B(0.33333) C12B(0.33333)
 H12E(0.33333)
8.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B), C15(H15A,H15B),
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C33(H33A,H33B),
  C35(H35A,H35B), C39(H39A,H39B), C42(H42A,H42B), C46(H46A,H46B), C48(H48A,
 H48B), C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B), C62(H62A,H62B),
 C66(H66A,H66B), C68(H68A,H68B), C73(H73A,H73B), C75(H75A,H75B), C79(H79A,H79B),
  C82(H82A,H82B), C86(H86A,H86B), C88(H88A,H88B), C93(H93A,H93B), C95(H95A,
 H95B), C99(H99A,H99B), C102(H10G,H10H), C106(H10I,H10J), C108(H10N,H10O),
 C113(H11A,H11B), C115(H11F,H11G), C119(H11H,H11I)
8.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C67(H67A,H67B,H67C), C74(H74A,H74B,H74C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C87(H87A,H87B,H87C), C94(H94A,H94B,
 H94C), C101(H10D,H10E,H10F), C107(H10K,H10L,H10M), C114(H11C,H11D,H11E),
 C120(H12A,H12B,H12C)
8.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C30(H30), C31(H31), C50(H50), C51(H51), C70(H70),
 C71(H71), C90(H90), C91(H91), C110(H110), C111(H111), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C128(H128), C129(H129), C130(H130),
 C131(H131), C132(H132), C1A(H1AA), C2A(H2AA), C4A(H4A), C5A(H5A), C6A(H6AA),
 C7A(H7AA), C8A(H8AA), C10A(H10P), C11A(H11J), C12A(H12D), C1B(H1BA), C2B(H2BA),
  C3B(H3B), C4B(H4B), C6B(H6BA), C7B(H7BA), C8B(H8BA), C9B(H9B), C10B(H10Q),
 C12B(H12E)
8.d Fitted pentagon refined as free rotating group:
 C4(C3,N1,N2,C5)
8.e Fitted hexagon refined as free rotating group:
 C121(C122,C123,C124,C125,C126), C127(C128,C129,C130,C131,C132), C1A(C2A,C3A,
 C4A,C5A,C6A), C7A(C8A,C9A,C10A,C11A,C12A), C1B(C2B,C3B,C4B,C5B,C6B), C7B(C8B,
 C9B,C10B,C11B,C12B)
8.f Idealised Me refined as rotating group:
 C100(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2678(3) 0.4994(3) 0.1244(3) 0.1429(18) Uani 1 1 d . . . . .
Cu2 Cu 0.4107(4) 0.4968(3) 0.05054(18) 0.1397(17) Uani 1 1 d . . . . .
Cu3 Cu 0.3078(3) 0.3861(3) 0.0628(2) 0.1297(15) Uani 1 1 d . . . . .
Cu4 Cu 0.60628(18) 0.4561(3) 0.46416(13) 0.0774(7) Uani 1 1 d . . . . .
Cu5 Cu 0.75603(17) 0.4537(3) 0.38666(16) 0.0835(7) Uani 1 1 d . . . . .
Cu6 Cu 0.6505(2) 0.3449(3) 0.39751(17) 0.0927(8) Uani 1 1 d . . . . .
Cu7 Cu 0.74120(17) 0.4344(3) 0.61190(16) 0.0849(8) Uani 1 1 d . . . . .
Cu8 Cu 0.89051(19) 0.4306(3) 0.53454(15) 0.0859(8) Uani 1 1 d . . . . .
Cu9 Cu 0.84895(18) 0.5422(3) 0.60180(15) 0.0858(8) Uani 1 1 d . . . . .
Cu10 Cu 1.0792(4) 0.3913(3) 0.9482(2) 0.163(2) Uani 1 1 d . . . . .
Cu11 Cu 1.2307(3) 0.3875(3) 0.8751(3) 0.1430(18) Uani 1 1 d . . . . .
Cu12 Cu 1.1849(3) 0.5025(3) 0.9387(2) 0.1350(16) Uani 1 1 d . . . . .
S1 S 0.5562(5) 0.6544(3) 0.2911(3) 0.148(3) Uani 1 1 d D U . . .
S2 S 0.6740(5) 0.3367(5) 0.1034(4) 0.152(3) Uani 1 1 d D U . . .
S3 S 0.2535(4) 0.3307(4) 0.3178(4) 0.139(3) Uani 1 1 d D U . . .
S4 S 0.9492(6) 0.2332(4) 0.7037(4) 0.159(3) Uani 1 1 d D U . . .
S5 S 1.2320(5) 0.5598(4) 0.6630(5) 0.155(3) Uani 1 1 d D U . . .
S6 S 0.8025(6) 0.5673(5) 0.8762(5) 0.191(4) Uani 1 1 d D U . . .
N3 N 0.6646(5) 0.5220(5) 0.4518(4) 0.069(3) Uani 1 1 d D U . . .
N4 N 0.7236(5) 0.5218(4) 0.4154(4) 0.070(3) Uani 1 1 d D U . . .
N5 N 0.4337(9) 0.4337(5) 0.0193(6) 0.1397(17) Uani 1 1 d D U . . .
N6 N 0.3906(7) 0.3867(5) 0.0254(5) 0.095(4) Uani 1 1 d D U . . .
N7 N 0.7789(6) 0.3880(5) 0.3408(5) 0.091(4) Uani 1 1 d D U . . .
N8 N 0.7394(7) 0.3407(5) 0.3504(6) 0.099(5) Uani 1 1 d D U . . .
N9 N 0.2344(6) 0.3849(5) 0.1051(6) 0.089(4) Uani 1 1 d D U . . .
N10 N 0.2154(7) 0.4345(5) 0.1279(6) 0.106(5) Uani 1 1 d D U . . .
N11 N 0.5506(7) 0.3469(5) 0.4344(5) 0.100(5) Uani 1 1 d D U . . .
N12 N 0.5354(7) 0.3926(5) 0.4675(5) 0.086(4) Uani 1 1 d D U . . .
N13 N 0.7727(6) 0.3682(4) 0.5774(5) 0.083(4) Uani 1 1 d D U . . .
N14 N 0.8373(7) 0.3657(5) 0.5474(5) 0.081(4) Uani 1 1 d D U . . .
N15 N 1.0894(9) 0.3246(6) 0.9105(6) 0.131(7) Uani 1 1 d D U . . .
N16 N 1.1568(8) 0.3242(5) 0.8830(6) 0.111(5) Uani 1 1 d D U . . .
N17 N 0.9585(7) 0.4929(5) 0.5350(5) 0.091(4) Uani 1 1 d D U . . .
N18 N 0.9354(8) 0.5410(6) 0.5591(5) 0.088(4) Uani 1 1 d D U . . .
N19 N 1.2972(7) 0.4522(5) 0.8498(6) 0.134(7) Uani 1 1 d D U . . .
N20 N 1.2748(8) 0.4989(7) 0.8767(6) 0.121(6) Uani 1 1 d D U . . .
N21 N 0.7706(6) 0.5438(5) 0.6543(6) 0.094(5) Uani 1 1 d D U . . .
N22 N 0.7218(7) 0.4983(5) 0.6554(6) 0.099(5) Uani 1 1 d D U . . .
N23 N 1.0797(8) 0.5130(7) 0.9798(6) 0.117(6) Uani 1 1 d D U . . .
N24 N 1.0374(12) 0.4648(6) 0.9804(7) 0.146(8) Uani 1 1 d D U . . .
C1 C 0.298(2) 0.6038(14) 0.2761(13) 0.226(14) Uani 1 1 d D U . . .
H1A H 0.263276 0.616306 0.305238 0.338 Uiso 1 1 calc R . . . .
H1B H 0.283609 0.565836 0.263348 0.338 Uiso 1 1 calc R . . . .
H1C H 0.361241 0.607588 0.303265 0.338 Uiso 1 1 calc R . . . .
C2 C 0.2726(12) 0.6385(10) 0.2067(8) 0.226(14) Uani 1 1 d D U . . .
H2A H 0.208220 0.635121 0.178955 0.271 Uiso 1 1 calc R . . . .
H2B H 0.286136 0.677025 0.219018 0.271 Uiso 1 1 calc R . . . .
C4 C 0.3945(7) 0.6481(4) 0.1435(5) 0.120(7) Uani 1 1 d D U . . .
C3 C 0.3280(7) 0.6178(5) 0.1615(5) 0.103(6) Uani 1 1 d DG U . . .
N1 N 0.3215(7) 0.5646(5) 0.1298(6) 0.101(5) Uani 1 1 d DG U . . .
N2 N 0.3840(7) 0.5620(4) 0.0922(5) 0.096(4) Uani 1 1 d DG U . . .
C5 C 0.4292(6) 0.6136(5) 0.1007(5) 0.112(7) Uani 1 1 d DG U . . .
C6 C 0.4990(8) 0.6277(9) 0.0689(9) 0.176(9) Uani 1 1 d D U . . .
H6A H 0.499328 0.667302 0.061940 0.211 Uiso 1 1 calc R . . . .
H6B H 0.483741 0.610319 0.021554 0.211 Uiso 1 1 calc R . . . .
C7 C 0.5938(9) 0.6091(13) 0.1177(14) 0.176(9) Uani 1 1 d D U . . .
H7A H 0.637186 0.618885 0.095435 0.264 Uiso 1 1 calc R . . . .
H7B H 0.609598 0.626749 0.164399 0.264 Uiso 1 1 calc R . . . .
H7C H 0.594022 0.569803 0.124041 0.264 Uiso 1 1 calc R . . . .
C8 C 0.4219(9) 0.7062(5) 0.1655(6) 0.127(6) Uani 1 1 d D U . . .
H8A H 0.369789 0.726458 0.167856 0.152 Uiso 1 1 calc R . . . .
H8B H 0.441573 0.723524 0.128918 0.152 Uiso 1 1 calc R . . . .
C9 C 0.4987(6) 0.7093(5) 0.2396(4) 0.127(6) Uani 1 1 d D U . . .
C10 C 0.5325(10) 0.7574(5) 0.2753(7) 0.129(8) Uani 1 1 d D U . . .
H10 H 0.510953 0.792083 0.257032 0.155 Uiso 1 1 calc R . . . .
C11 C 0.6040(10) 0.7490(5) 0.3435(7) 0.126(7) Uani 1 1 d D U . . .
H11 H 0.633523 0.777869 0.373911 0.151 Uiso 1 1 calc R . . . .
C12 C 0.6255(6) 0.6945(4) 0.3604(4) 0.068(3) Uani 1 1 d D U . . .
C13 C 0.6957(8) 0.6702(5) 0.4264(6) 0.090(5) Uani 1 1 d D U . . .
H13A H 0.688908 0.686280 0.469489 0.108 Uiso 1 1 calc R . . . .
H13B H 0.755452 0.680220 0.426253 0.108 Uiso 1 1 calc R . . . .
C14 C 0.4821(6) 0.5907(12) 0.4494(9) 0.119(5) Uani 1 1 d D U . . .
H14A H 0.444004 0.601656 0.476148 0.179 Uiso 1 1 calc R . . . .
H14B H 0.473735 0.615680 0.409610 0.179 Uiso 1 1 calc R . . . .
H14C H 0.466018 0.554048 0.430788 0.179 Uiso 1 1 calc R . . . .
C15 C 0.5815(6) 0.5917(9) 0.5000(6) 0.119(5) Uani 1 1 d D U . . .
H15A H 0.597087 0.628556 0.519412 0.143 Uiso 1 1 calc R . . . .
H15B H 0.589366 0.566894 0.540601 0.143 Uiso 1 1 calc R . . . .
C16 C 0.6445(5) 0.5749(5) 0.4615(5) 0.077(4) Uani 1 1 d D U . . .
C17 C 0.6910(6) 0.6085(4) 0.4314(4) 0.081(5) Uani 1 1 d D U . . .
C18 C 0.7395(6) 0.5751(5) 0.4031(4) 0.197(9) Uani 1 1 d D U . . .
C19 C 0.8025(7) 0.5918(6) 0.3643(3) 0.197(9) Uani 1 1 d D U . . .
H19A H 0.843410 0.561627 0.365075 0.236 Uiso 1 1 calc R . . . .
H19B H 0.838687 0.623186 0.388627 0.236 Uiso 1 1 calc R . . . .
C20 C 0.7464(11) 0.6068(7) 0.2855(3) 0.197(9) Uani 1 1 d D U . . .
H20A H 0.786322 0.617507 0.260266 0.295 Uiso 1 1 calc R . . . .
H20B H 0.711164 0.575459 0.261594 0.295 Uiso 1 1 calc R . . . .
H20C H 0.706455 0.636832 0.285075 0.295 Uiso 1 1 calc R . . . .
C21 C 0.6587(13) 0.4498(19) 0.029(2) 0.27(3) Uani 1 1 d D U . . .
H21A H 0.699469 0.475667 0.019369 0.410 Uiso 1 1 calc R . . . .
H21B H 0.661750 0.453553 0.078452 0.410 Uiso 1 1 calc R . . . .
H21C H 0.675923 0.413002 0.021017 0.410 Uiso 1 1 calc R . . . .
C22 C 0.5637(13) 0.4609(10) -0.0215(11) 0.27(3) Uani 1 1 d D U . . .
H22A H 0.560481 0.457509 -0.071708 0.320 Uiso 1 1 calc R . . . .
H22B H 0.546272 0.498164 -0.014126 0.320 Uiso 1 1 calc R . . . .
C23 C 0.4998(8) 0.4204(6) -0.0068(6) 0.116(6) Uani 1 1 d D U . . .
C24 C 0.4979(7) 0.3652(6) -0.0168(5) 0.118(7) Uani 1 1 d D U . . .
C25 C 0.4307(8) 0.3447(4) 0.0033(6) 0.136(5) Uani 1 1 d D U . . .
C26 C 0.4021(12) 0.2843(5) 0.0007(10) 0.136(5) Uani 1 1 d D U . . .
H26A H 0.343537 0.281855 0.006748 0.163 Uiso 1 1 calc R . . . .
H26B H 0.396048 0.268737 -0.046382 0.163 Uiso 1 1 calc R . . . .
C27 C 0.4705(16) 0.2520(8) 0.0594(13) 0.136(5) Uani 1 1 d D U . . .
H27A H 0.451410 0.214215 0.056908 0.204 Uiso 1 1 calc R . . . .
H27B H 0.528316 0.253919 0.053063 0.204 Uiso 1 1 calc R . . . .
H27C H 0.475888 0.267016 0.106110 0.204 Uiso 1 1 calc R . . . .
C28 C 0.5604(8) 0.3338(7) -0.0453(7) 0.123(7) Uani 1 1 d D U . . .
H28A H 0.576866 0.357044 -0.079038 0.147 Uiso 1 1 calc R . . . .
H28B H 0.528562 0.301924 -0.072057 0.147 Uiso 1 1 calc R . . . .
C29 C 0.6455(6) 0.3149(5) 0.0137(4) 0.091(5) Uani 1 1 d D U . . .
C30 C 0.7139(10) 0.2791(7) 0.0102(8) 0.141(9) Uani 1 1 d D U . . .
H30 H 0.712780 0.262192 -0.032684 0.169 Uiso 1 1 calc R . . . .
C31 C 0.7838(10) 0.2713(7) 0.0771(8) 0.116(7) Uani 1 1 d D U . . .
H31 H 0.833635 0.248809 0.082166 0.139 Uiso 1 1 calc R . . . .
C32 C 0.7737(7) 0.2993(5) 0.1352(5) 0.121(7) Uani 1 1 d D U . . .
C33 C 0.8381(8) 0.2983(7) 0.2127(5) 0.114(6) Uani 1 1 d D U . . .
H33A H 0.893714 0.316783 0.214840 0.137 Uiso 1 1 calc R . . . .
H33B H 0.853260 0.260247 0.226822 0.137 Uiso 1 1 calc R . . . .
C34 C 0.8055(7) 0.4572(3) 0.2057(5) 0.201(10) Uani 1 1 d D U . . .
H34A H 0.840105 0.483636 0.189860 0.301 Uiso 1 1 calc R . . . .
H34B H 0.770145 0.435097 0.164997 0.301 Uiso 1 1 calc R . . . .
H34C H 0.765674 0.476163 0.225464 0.301 Uiso 1 1 calc DR . . . .
C35 C 0.8700(6) 0.4201(3) 0.2643(4) 0.201(10) Uani 1 1 d D U . . .
H35A H 0.910846 0.401454 0.244571 0.241 Uiso 1 1 calc R . . . .
H35B H 0.906370 0.442574 0.305117 0.241 Uiso 1 1 calc R . . . .
C36 C 0.8184(6) 0.3782(4) 0.2905(5) 0.201(10) Uani 1 1 d D U . . .
C37 C 0.8040(7) 0.3248(4) 0.2681(5) 0.109(6) Uani 1 1 d D U . . .
C38 C 0.7550(8) 0.3026(5) 0.3060(6) 0.189(8) Uani 1 1 d D U . . .
C39 C 0.7215(11) 0.2431(5) 0.3020(11) 0.189(8) Uani 1 1 d D U . . .
H39A H 0.763706 0.218457 0.291243 0.226 Uiso 1 1 calc R . . . .
H39B H 0.717058 0.232329 0.348367 0.226 Uiso 1 1 calc R . . . .
C40 C 0.6281(13) 0.2396(10) 0.2418(14) 0.189(8) Uani 1 1 d D U . . .
H40A H 0.605899 0.202441 0.238510 0.283 Uiso 1 1 calc R . . . .
H40B H 0.586713 0.263927 0.253077 0.283 Uiso 1 1 calc R . . . .
H40C H 0.633190 0.250105 0.196162 0.283 Uiso 1 1 calc R . . . .
C41 C 0.2776(15) 0.2591(8) 0.1637(13) 0.142(9) Uani 1 1 d D U . . .
H41A H 0.276832 0.220459 0.153114 0.213 Uiso 1 1 calc R . . . .
H41B H 0.329171 0.276013 0.156678 0.213 Uiso 1 1 calc R . . . .
H41C H 0.281532 0.264106 0.213366 0.213 Uiso 1 1 calc R . . . .
C42 C 0.1924(11) 0.2853(5) 0.1139(9) 0.118(7) Uani 1 1 d D U . . .
H42A H 0.140402 0.267668 0.120460 0.142 Uiso 1 1 calc R . . . .
H42B H 0.188074 0.279583 0.063734 0.142 Uiso 1 1 calc R . . . .
C43 C 0.1898(7) 0.3457(5) 0.1279(6) 0.118(7) Uani 1 1 d D U . . .
C44 C 0.1431(6) 0.3710(5) 0.1648(5) 0.109(6) Uani 1 1 d D U . . .
C45 C 0.1590(7) 0.4257(5) 0.1653(6) 0.111(6) Uani 1 1 d D U . . .
C46 C 0.1189(13) 0.4687(9) 0.2000(10) 0.210(17) Uani 1 1 d D U . . .
H46A H 0.113348 0.503078 0.173431 0.252 Uiso 1 1 calc R . . . .
H46B H 0.058338 0.457322 0.196584 0.252 Uiso 1 1 calc R . . . .
C47 C 0.175(2) 0.4781(15) 0.2779(11) 0.209(17) Uani 1 1 d D U . . .
H47A H 0.146812 0.505835 0.297870 0.313 Uiso 1 1 calc R . . . .
H47B H 0.179518 0.444371 0.304610 0.313 Uiso 1 1 calc R . . . .
H47C H 0.234509 0.490110 0.281465 0.313 Uiso 1 1 calc R . . . .
C48 C 0.0846(8) 0.3409(7) 0.1984(6) 0.113(6) Uani 1 1 d D U . . .
H48A H 0.030939 0.362684 0.193366 0.136 Uiso 1 1 calc R . . . .
H48B H 0.064970 0.306211 0.173188 0.136 Uiso 1 1 calc R . . . .
C49 C 0.1358(6) 0.3302(5) 0.2773(5) 0.091(5) Uani 1 1 d D U . . .
C50 C 0.0971(7) 0.3185(7) 0.3283(7) 0.141(9) Uani 1 1 d D U . . .
H50 H 0.034668 0.316265 0.317536 0.169 Uiso 1 1 calc R . . . .
C51 C 0.1622(8) 0.3099(7) 0.3996(6) 0.096(5) Uani 1 1 d D U . . .
H51 H 0.146162 0.301583 0.439834 0.116 Uiso 1 1 calc R . . . .
C52 C 0.2510(6) 0.3153(5) 0.4032(5) 0.111(6) Uani 1 1 d D U . . .
C53 C 0.3387(7) 0.3099(7) 0.4648(7) 0.113(6) Uani 1 1 d D U . . .
H53A H 0.349736 0.270946 0.474941 0.135 Uiso 1 1 calc R . . . .
H53B H 0.330704 0.326350 0.507339 0.135 Uiso 1 1 calc R . . . .
C54 C 0.5493(17) 0.2203(8) 0.4442(14) 0.157(11) Uani 1 1 d D U . . .
H54A H 0.545861 0.184055 0.423746 0.236 Uiso 1 1 calc R . . . .
H54B H 0.606695 0.236679 0.449045 0.236 Uiso 1 1 calc R . . . .
H54C H 0.543505 0.217793 0.491344 0.236 Uiso 1 1 calc R . . . .
C55 C 0.4738(13) 0.2553(5) 0.3950(8) 0.145(9) Uani 1 1 d D U . . .
H55A H 0.415392 0.239036 0.389660 0.174 Uiso 1 1 calc R . . . .
H55B H 0.478855 0.258004 0.347179 0.174 Uiso 1 1 calc R . . . .
C56 C 0.4820(7) 0.3114(4) 0.4293(5) 0.090(5) Uani 1 1 d D U . . .
C57 C 0.4232(6) 0.3342(5) 0.4579(5) 0.102(6) Uani 1 1 d D U . . .
C58 C 0.4583(8) 0.3846(5) 0.4818(6) 0.183(8) Uani 1 1 d D U . . .
C59 C 0.4188(12) 0.4274(7) 0.5197(7) 0.183(8) Uani 1 1 d D U . . .
H59A H 0.389020 0.409238 0.549418 0.219 Uiso 1 1 calc R . . . .
H59B H 0.466753 0.450730 0.551053 0.219 Uiso 1 1 calc R . . . .
C60 C 0.3502(17) 0.4620(10) 0.4603(11) 0.183(8) Uani 1 1 d D U . . .
H60A H 0.324127 0.489314 0.482527 0.274 Uiso 1 1 calc R . . . .
H60B H 0.380426 0.479796 0.431411 0.274 Uiso 1 1 calc R . . . .
H60C H 0.303028 0.438483 0.429784 0.274 Uiso 1 1 calc R . . . .
C61 C 0.7125(16) 0.3123(16) 0.7027(8) 0.174(12) Uani 1 1 d D U . . .
H61A H 0.665075 0.302418 0.720820 0.261 Uiso 1 1 calc R . . . .
H61B H 0.765570 0.290580 0.726969 0.261 Uiso 1 1 calc R . . . .
H61C H 0.726764 0.350664 0.711952 0.261 Uiso 1 1 calc R . . . .
C62 C 0.6814(8) 0.3017(8) 0.6228(7) 0.108(6) Uani 1 1 d D U . . .
H62A H 0.626943 0.323124 0.598803 0.129 Uiso 1 1 calc R . . . .
H62B H 0.665742 0.263053 0.613817 0.129 Uiso 1 1 calc R . . . .
C63 C 0.7516(6) 0.3161(5) 0.5901(5) 0.062(3) Uani 1 1 d D U . . .
C64 C 0.8029(7) 0.2802(4) 0.5674(5) 0.086(5) Uani 1 1 d D U . . .
C65 C 0.8556(6) 0.3119(5) 0.5412(5) 0.099(6) Uani 1 1 d D U . . .
C66 C 0.9242(10) 0.2917(11) 0.5095(8) 0.201(16) Uani 1 1 d D U . . .
H66A H 0.903926 0.256851 0.485028 0.242 Uiso 1 1 calc R . . . .
H66B H 0.928601 0.317992 0.473573 0.242 Uiso 1 1 calc R . . . .
C67 C 1.0157(11) 0.2844(19) 0.5670(13) 0.203(16) Uani 1 1 d D U . . .
H67A H 1.057781 0.271463 0.544914 0.305 Uiso 1 1 calc R . . . .
H67B H 1.036395 0.318969 0.590742 0.305 Uiso 1 1 calc R . . . .
H67C H 1.011740 0.257880 0.602187 0.305 Uiso 1 1 calc R . . . .
C68 C 0.8100(10) 0.2183(5) 0.5667(6) 0.108(7) Uani 1 1 d D U . . .
H68A H 0.749750 0.202767 0.554973 0.130 Uiso 1 1 calc R . . . .
H68B H 0.832392 0.207755 0.528238 0.130 Uiso 1 1 calc R . . . .
C69 C 0.8713(6) 0.1937(5) 0.6374(4) 0.146(7) Uani 1 1 d D U . . .
C70 C 0.8785(6) 0.1402(5) 0.6627(3) 0.146(7) Uani 1 1 d D U . . .
H70 H 0.842746 0.111611 0.635847 0.175 Uiso 1 1 calc R . . . .
C71 C 0.9449(6) 0.1323(5) 0.7330(3) 0.139(9) Uani 1 1 d D U . . .
H71 H 0.956583 0.098261 0.756227 0.167 Uiso 1 1 calc R . . . .
C72 C 0.9904(6) 0.1796(4) 0.7636(4) 0.093(5) Uani 1 1 d D U . . .
C73 C 1.0635(10) 0.1858(6) 0.8362(6) 0.140(8) Uani 1 1 d D U . . .
H73A H 1.117001 0.166396 0.835117 0.168 Uiso 1 1 calc R . . . .
H73B H 1.043754 0.167906 0.872366 0.168 Uiso 1 1 calc R . . . .
C74 C 0.8809(11) 0.2776(14) 0.8604(13) 0.28(2) Uani 1 1 d D U . . .
H74A H 0.830403 0.266610 0.874124 0.423 Uiso 1 1 calc R . . . .
H74B H 0.882054 0.317002 0.856945 0.423 Uiso 1 1 calc DR . . . .
H74C H 0.874834 0.261581 0.814110 0.423 Uiso 1 1 calc R . . . .
C75 C 0.9694(10) 0.2576(12) 0.9180(10) 0.28(2) Uani 1 1 d D U . . .
H75A H 0.975550 0.273358 0.965064 0.339 Uiso 1 1 calc R . . . .
H75B H 0.968311 0.217786 0.922112 0.339 Uiso 1 1 calc R . . . .
C76 C 1.0482(8) 0.2747(6) 0.8966(7) 0.139(9) Uani 1 1 d D U . . .
C77 C 1.0900(9) 0.2439(5) 0.8603(6) 0.123(8) Uani 1 1 d D U . . .
C78 C 1.1576(8) 0.2745(6) 0.8522(6) 0.120(7) Uani 1 1 d D U . . .
C79 C 1.2237(12) 0.2585(10) 0.8159(9) 0.161(11) Uani 1 1 d D U . . .
H79A H 1.275307 0.283364 0.831552 0.193 Uiso 1 1 calc R . . . .
H79B H 1.245819 0.221500 0.830827 0.193 Uiso 1 1 calc R . . . .
C80 C 1.181(2) 0.261(2) 0.7347(9) 0.227(19) Uani 1 1 d D U . . .
H80A H 1.224536 0.250162 0.713106 0.340 Uiso 1 1 calc R . . . .
H80B H 1.130243 0.235510 0.719112 0.340 Uiso 1 1 calc R . . . .
H80C H 1.159699 0.297307 0.719837 0.340 Uiso 1 1 calc R . . . .
C81 C 1.1571(19) 0.4365(15) 0.5423(15) 0.230(19) Uani 1 1 d D U . . .
H81A H 1.182168 0.406947 0.522715 0.345 Uiso 1 1 calc R . . . .
H81B H 1.200102 0.466147 0.556873 0.345 Uiso 1 1 calc R . . . .
H81C H 1.143792 0.423478 0.583755 0.345 Uiso 1 1 calc R . . . .
C82 C 1.0716(13) 0.4566(8) 0.4854(8) 0.130(8) Uani 1 1 d D U . . .
H82A H 1.028343 0.426506 0.470075 0.156 Uiso 1 1 calc R . . . .
H82B H 1.084758 0.469255 0.443142 0.156 Uiso 1 1 calc R . . . .
C83 C 1.0311(7) 0.5028(5) 0.5148(5) 0.088(5) Uani 1 1 d D U . . .
C84 C 1.0525(7) 0.5568(6) 0.5262(6) 0.123(8) Uani 1 1 d D U . . .
C85 C 0.9935(10) 0.5802(5) 0.5537(6) 0.204(10) Uani 1 1 d D U . . .
C86 C 0.989(2) 0.6404(5) 0.5754(9) 0.204(10) Uani 1 1 d D U . . .
H86A H 1.012054 0.664390 0.546286 0.245 Uiso 1 1 calc R . . . .
H86B H 0.926445 0.650746 0.567384 0.245 Uiso 1 1 calc R . . . .
C87 C 1.047(2) 0.6458(11) 0.6561(9) 0.204(10) Uani 1 1 d D U . . .
H87A H 1.045150 0.683309 0.671436 0.306 Uiso 1 1 calc R . . . .
H87B H 1.023006 0.622019 0.684350 0.306 Uiso 1 1 calc R . . . .
H87C H 1.108246 0.635604 0.663343 0.306 Uiso 1 1 calc R . . . .
C88 C 1.1277(8) 0.5873(8) 0.5119(8) 0.162(11) Uani 1 1 d D U . . .
H88A H 1.133944 0.573595 0.467354 0.194 Uiso 1 1 calc R . . . .
H88B H 1.112728 0.626155 0.505383 0.194 Uiso 1 1 calc R . . . .
C89 C 1.2158(7) 0.5800(6) 0.5741(5) 0.132(8) Uani 1 1 d D U . . .
C90 C 1.3001(10) 0.5893(8) 0.5665(8) 0.139(9) Uani 1 1 d D U . . .
H90 H 1.306863 0.600398 0.523266 0.166 Uiso 1 1 calc R . . . .
C91 C 1.3729(9) 0.5799(8) 0.6313(9) 0.132(8) Uani 1 1 d D U . . .
H91 H 1.433099 0.584475 0.634967 0.159 Uiso 1 1 calc R . . . .
C92 C 1.3489(6) 0.5637(6) 0.6890(6) 0.122(7) Uani 1 1 d D U . . .
C93 C 1.4037(10) 0.5502(8) 0.7658(7) 0.150(10) Uani 1 1 d D U . . .
H93A H 1.428551 0.584149 0.791203 0.180 Uiso 1 1 calc R . . . .
H93B H 1.454391 0.527199 0.766309 0.180 Uiso 1 1 calc R . . . .
C94 C 1.339(2) 0.4103(10) 0.7006(5) 0.187(9) Uani 1 1 d D U . . .
H94A H 1.349371 0.374795 0.683228 0.281 Uiso 1 1 calc R . . . .
H94B H 1.276268 0.420176 0.677807 0.281 Uiso 1 1 calc R . . . .
H94C H 1.376384 0.437277 0.688705 0.281 Uiso 1 1 calc R . . . .
C95 C 1.3632(9) 0.40813(13) 0.7833(5) 0.187(9) Uani 1 1 d D U . . .
H95A H 1.426523 0.398213 0.807015 0.225 Uiso 1 1 calc R . . . .
H95B H 1.325903 0.381025 0.796062 0.225 Uiso 1 1 calc R . . . .
C96 C 1.3452(7) 0.46574(14) 0.8070(5) 0.187(9) Uani 1 1 d D U . . .
C97 C 1.3525(9) 0.5213(3) 0.8069(7) 0.160(11) Uani 1 1 d D U . . .
C98 C 1.3101(10) 0.5413(5) 0.8510(8) 0.119(7) Uani 1 1 d D U . . .
C99 C 1.2872(16) 0.5949(11) 0.8786(19) 0.34(3) Uani 1 1 d D U . . .
H99A H 1.312502 0.625452 0.860036 0.411 Uiso 1 1 calc R . . . .
H99B H 1.312106 0.595815 0.931458 0.411 Uiso 1 1 calc R . . . .
C100 C 1.1836(17) 0.5994(17) 0.852(3) 0.34(3) Uani 1 1 d D U . . .
H10A H 1.160316 0.603040 0.799922 0.514 Uiso 1 1 calc GR . . . .
H10B H 1.166662 0.631044 0.873698 0.514 Uiso 1 1 calc GR . . . .
H10C H 1.158919 0.566764 0.865776 0.514 Uiso 1 1 calc DGR . . . .
C101 C 0.755(3) 0.6689(9) 0.6283(10) 0.220(13) Uani 1 1 d D U . . .
H10D H 0.779068 0.705693 0.633319 0.330 Uiso 1 1 calc R . . . .
H10E H 0.777288 0.648251 0.596176 0.330 Uiso 1 1 calc R . . . .
H10F H 0.689998 0.670268 0.608533 0.330 Uiso 1 1 calc R . . . .
C102 C 0.7856(18) 0.6410(7) 0.7031(9) 0.220(13) Uani 1 1 d D U . . .
H10G H 0.851347 0.639418 0.723738 0.264 Uiso 1 1 calc R . . . .
H10H H 0.763650 0.661538 0.736153 0.264 Uiso 1 1 calc R . . . .
C103 C 0.7463(7) 0.5839(4) 0.6919(6) 0.080(4) Uani 1 1 d D U . . .
C104 C 0.6828(7) 0.5634(5) 0.7167(5) 0.126(8) Uani 1 1 d D U . . .
C105 C 0.6679(6) 0.5106(5) 0.6938(6) 0.084(4) Uani 1 1 d D U . . .
C106 C 0.6067(10) 0.4660(7) 0.7024(9) 0.115(6) Uani 1 1 d D U . . .
H10I H 0.601914 0.437081 0.667119 0.138 Uiso 1 1 calc R . . . .
H10J H 0.546434 0.480921 0.693327 0.138 Uiso 1 1 calc R . . . .
C107 C 0.6434(17) 0.4426(12) 0.7781(11) 0.167(12) Uani 1 1 d D U . . .
H10K H 0.603647 0.414066 0.782974 0.250 Uiso 1 1 calc R . . . .
H10L H 0.702768 0.427491 0.786713 0.250 Uiso 1 1 calc R . . . .
H10M H 0.647402 0.471240 0.812867 0.250 Uiso 1 1 calc R . . . .
C108 C 0.6389(10) 0.5963(8) 0.7602(6) 0.175(13) Uani 1 1 d D U . . .
H10N H 0.631111 0.634076 0.742929 0.210 Uiso 1 1 calc R . . . .
H10O H 0.579201 0.581203 0.753032 0.210 Uiso 1 1 calc R . . . .
C109 C 0.6947(7) 0.5955(6) 0.8395(6) 0.112(6) Uani 1 1 d D U . . .
C110 C 0.6672(10) 0.6171(8) 0.8933(8) 0.164(12) Uani 1 1 d D U . . .
H110 H 0.611338 0.634136 0.884477 0.197 Uiso 1 1 calc R . . . .
C111 C 0.7342(11) 0.6105(8) 0.9643(7) 0.162(11) Uani 1 1 d D U . . .
H111 H 0.726108 0.622730 1.006640 0.194 Uiso 1 1 calc R . . . .
C112 C 0.8116(9) 0.5843(6) 0.9642(5) 0.120(7) Uani 1 1 d D U . . .
C113 C 0.8965(11) 0.5695(8) 1.0249(8) 0.154(10) Uani 1 1 d D U . . .
H11A H 0.880154 0.552706 1.063591 0.185 Uiso 1 1 calc R . . . .
H11B H 0.929513 0.603132 1.044265 0.185 Uiso 1 1 calc R . . . .
C114 C 1.036(2) 0.6407(12) 0.9285(16) 0.187(14) Uani 1 1 d D U . . .
H11C H 1.072313 0.672849 0.929258 0.281 Uiso 1 1 calc R . . . .
H11D H 1.027973 0.620140 0.884649 0.281 Uiso 1 1 calc R . . . .
H11E H 0.978387 0.651587 0.929901 0.281 Uiso 1 1 calc R . . . .
C115 C 1.0844(15) 0.6054(9) 0.9934(10) 0.141(9) Uani 1 1 d D U . . .
H11F H 1.093850 0.626489 1.037505 0.169 Uiso 1 1 calc R . . . .
H11G H 1.143462 0.595026 0.992230 0.169 Uiso 1 1 calc R . . . .
C116 C 1.0316(11) 0.5543(6) 0.9953(6) 0.113(6) Uani 1 1 d D U . . .
C117 C 0.9586(9) 0.5312(8) 1.0053(7) 0.131(8) Uani 1 1 d D U . . .
C118 C 0.9622(11) 0.4762(8) 0.9964(8) 0.199(12) Uani 1 1 d D U . . .
C119 C 0.8926(19) 0.4373(14) 1.0054(11) 0.222(11) Uani 1 1 d D U . . .
H11H H 0.921237 0.413344 1.046665 0.267 Uiso 1 1 calc R . . . .
H11I H 0.845775 0.458304 1.015488 0.267 Uiso 1 1 calc R . . . .
C120 C 0.850(2) 0.4032(15) 0.9388(19) 0.222(11) Uani 1 1 d D U . . .
H12A H 0.805997 0.378833 0.946385 0.333 Uiso 1 1 calc R . . . .
H12B H 0.820677 0.426785 0.897989 0.333 Uiso 1 1 calc R . . . .
H12C H 0.896076 0.381863 0.929139 0.333 Uiso 1 1 calc DR . . . .
Cl1 Cl 0.444(2) 0.5174(14) 0.3083(19) 0.219(8) Uani 0.3333 1 d D U P A 1
Cl2 Cl 1.1164(19) 0.3998(13) 0.6808(16) 0.194(6) Uani 0.3333 1 d D U P B 1
C121 C 0.4849(17) 0.4663(12) 0.2645(13) 0.131(6) Uani 0.3333 1 d D U P A 1
C122 C 0.5478(16) 0.4798(13) 0.2319(13) 0.131(6) Uani 0.3333 1 d DG U P A 1
H122 H 0.568356 0.515841 0.233477 0.158 Uiso 0.3333 1 calc R . P A 1
C123 C 0.5800(14) 0.4392(17) 0.1970(14) 0.131(6) Uani 0.3333 1 d G U P A 1
H123 H 0.622101 0.448210 0.175196 0.158 Uiso 0.3333 1 calc DR . P A 1
C124 C 0.5493(18) 0.3853(15) 0.1947(16) 0.131(6) Uani 0.3333 1 d G U P A 1
H124 H 0.570830 0.358181 0.171297 0.158 Uiso 0.3333 1 calc R . P A 1
C125 C 0.486(2) 0.3719(12) 0.2272(16) 0.131(6) Uani 0.3333 1 d G U P A 1
H125 H 0.465816 0.335783 0.225680 0.158 Uiso 0.3333 1 calc R . P A 1
C126 C 0.4542(18) 0.4124(13) 0.2622(15) 0.131(6) Uani 0.3333 1 d DG U P A 1
H126 H 0.412071 0.403414 0.283962 0.158 Uiso 0.3333 1 calc R . P A 1
C127 C 1.0446(15) 0.4272(11) 0.7233(11) 0.099(4) Uani 0.3333 1 d D U P B 1
C128 C 1.0492(16) 0.4831(10) 0.7401(12) 0.099(4) Uani 0.3333 1 d DG U P B 1
H128 H 1.090338 0.505606 0.728861 0.119 Uiso 0.3333 1 calc R . P B 1
C129 C 0.992(2) 0.5052(12) 0.7738(12) 0.099(4) Uani 0.3333 1 d G U P B 1
H129 H 0.995543 0.542538 0.785097 0.119 Uiso 0.3333 1 calc R . P B 1
C130 C 0.9310(17) 0.4715(16) 0.7907(12) 0.099(4) Uani 0.3333 1 d G U P B 1
H130 H 0.893020 0.486281 0.813219 0.119 Uiso 0.3333 1 calc R . P B 1
C131 C 0.9264(15) 0.4156(15) 0.7738(13) 0.099(4) Uani 0.3333 1 d G U P B 1
H131 H 0.885293 0.393091 0.785108 0.119 Uiso 0.3333 1 calc R . P B 1
C132 C 0.9832(16) 0.3935(11) 0.7401(13) 0.099(4) Uani 0.3333 1 d DG U P B 1
H132 H 0.980087 0.356158 0.728872 0.119 Uiso 0.3333 1 calc R . P B 1
Cl1A Cl 0.617(2) 0.5094(15) 0.2021(17) 0.219(8) Uani 0.3333 1 d D U P C 2
Cl2A Cl 1.054(2) 0.5594(11) 0.7636(17) 0.194(6) Uani 0.3333 1 d D U P D 2
C1A C 0.445(4) 0.454(2) 0.298(3) 0.131(6) Uani 0.3333 1 d . U P C 2
H1AA H 0.416066 0.468459 0.328545 0.158 Uiso 0.3333 1 calc R . P C 2
C2A C 0.503(4) 0.4878(17) 0.276(3) 0.131(6) Uani 0.3333 1 d DG U P C 2
H2AA H 0.512478 0.524214 0.292277 0.158 Uiso 0.3333 1 calc R . P C 2
C3A C 0.546(4) 0.4669(15) 0.231(3) 0.131(6) Uani 0.3333 1 d DG U P C 2
C4A C 0.531(4) 0.4125(15) 0.207(3) 0.131(6) Uani 0.3333 1 d DG U P C 2
H4A H 0.560251 0.398524 0.176960 0.158 Uiso 0.3333 1 calc R . P C 2
C5A C 0.474(4) 0.3791(16) 0.229(4) 0.131(6) Uani 0.3333 1 d G U P C 2
H5A H 0.463840 0.342767 0.213227 0.158 Uiso 0.3333 1 calc R . P C 2
C6A C 0.430(4) 0.400(2) 0.274(4) 0.131(6) Uani 0.3333 1 d G U P C 2
H6AA H 0.391747 0.377734 0.289020 0.158 Uiso 0.3333 1 calc R . P C 2
C7A C 1.028(3) 0.3966(11) 0.725(2) 0.099(4) Uani 0.3333 1 d . U P D 2
H7AA H 1.056396 0.369417 0.707282 0.119 Uiso 0.3333 1 calc R . P D 2
C8A C 1.061(2) 0.4502(12) 0.734(2) 0.099(4) Uani 0.3333 1 d DG U P D 2
H8AA H 1.111853 0.458927 0.722028 0.119 Uiso 0.3333 1 calc R . P D 2
C9A C 1.018(2) 0.4909(11) 0.760(3) 0.099(4) Uani 0.3333 1 d DG U P D 2
C10A C 0.942(2) 0.4779(12) 0.777(3) 0.099(4) Uani 0.3333 1 d DG U P D 2
H10P H 0.912798 0.505104 0.794374 0.119 Uiso 0.3333 1 calc R . P D 2
C11A C 0.908(2) 0.4243(14) 0.768(3) 0.099(4) Uani 0.3333 1 d G U P D 2
H11J H 0.857340 0.415594 0.779629 0.119 Uiso 0.3333 1 calc R . P D 2
C12A C 0.951(3) 0.3836(11) 0.742(3) 0.099(4) Uani 0.3333 1 d G U P D 2
H12D H 0.929138 0.347750 0.736084 0.119 Uiso 0.3333 1 calc R . P D 2
Cl1B Cl 0.478(2) 0.3294(13) 0.2157(18) 0.219(8) Uani 0.3333 1 d D U P E 3
Cl2B Cl 0.8581(18) 0.4159(14) 0.8054(16) 0.194(6) Uani 0.3333 1 d D U P F 3
C1B C 0.434(4) 0.4763(16) 0.292(4) 0.131(6) Uani 0.3333 1 d . U P E 3
H1BA H 0.395209 0.490626 0.314321 0.158 Uiso 0.3333 1 calc R . P E 3
C2B C 0.496(4) 0.5104(14) 0.277(4) 0.131(6) Uani 0.3333 1 d G U P E 3
H2BA H 0.498862 0.547560 0.288748 0.158 Uiso 0.3333 1 calc R . P E 3
C3B C 0.553(4) 0.4889(15) 0.243(4) 0.131(6) Uani 0.3333 1 d G U P E 3
H3B H 0.594800 0.511726 0.232838 0.158 Uiso 0.3333 1 calc R . P E 3
C4B C 0.549(4) 0.4333(16) 0.225(3) 0.131(6) Uani 0.3333 1 d DG U P E 3
H4B H 0.587086 0.418959 0.202498 0.158 Uiso 0.3333 1 calc R . P E 3
C5B C 0.487(4) 0.3992(14) 0.240(4) 0.131(6) Uani 0.3333 1 d DG U P E 3
C6B C 0.429(4) 0.4207(16) 0.274(4) 0.131(6) Uani 0.3333 1 d DG U P E 3
H6BA H 0.387494 0.397857 0.283980 0.158 Uiso 0.3333 1 calc R . P E 3
C7B C 1.041(3) 0.4152(16) 0.706(2) 0.099(4) Uani 0.3333 1 d . U P F 3
H7BA H 1.062775 0.390400 0.679191 0.119 Uiso 0.3333 1 calc R . P F 3
C8B C 1.071(3) 0.4696(17) 0.713(2) 0.099(4) Uani 0.3333 1 d G U P F 3
H8BA H 1.112082 0.481217 0.691353 0.119 Uiso 0.3333 1 calc R . P F 3
C9B C 1.039(3) 0.5068(13) 0.752(3) 0.099(4) Uani 0.3333 1 d G U P F 3
H9B H 1.058938 0.543166 0.757363 0.119 Uiso 0.3333 1 calc DR . P F 3
C10B C 0.978(3) 0.4895(12) 0.785(2) 0.099(4) Uani 0.3333 1 d DG U P F 3
H10Q H 0.956484 0.514298 0.811210 0.119 Uiso 0.3333 1 calc R . P F 3
C11B C 0.948(2) 0.4351(11) 0.777(2) 0.099(4) Uani 0.3333 1 d DG U P F 3
C12B C 0.980(3) 0.3979(12) 0.738(2) 0.099(4) Uani 0.3333 1 d DG U P F 3
H12E H 0.960320 0.361531 0.733040 0.119 Uiso 0.3333 1 calc R . P F 3


_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 N10 1.790(10) . ?
Cu1 N1 1.777(9) . ?
Cu2 N5 1.731(12) . ?
Cu2 N2 1.894(10) . ?
Cu3 N6 1.701(12) . ?
Cu3 N9 1.638(11) . ?
Cu4 Cu7 2.974(4) . ?
Cu4 N3 1.901(9) . ?
Cu4 N12 1.916(10) . ?
Cu5 Cu8 2.980(4) . ?
Cu5 N4 1.873(9) . ?
Cu5 N7 1.924(10) . ?
Cu6 N8 1.928(10) . ?
Cu6 N11 1.944(10) . ?
Cu7 N13 1.875(9) . ?
Cu7 N22 1.845(9) . ?
Cu8 N14 1.842(10) . ?
Cu8 N17 1.849(10) . ?
Cu9 N18 1.827(10) . ?
Cu9 N21 1.860(10) . ?
Cu10 N15 1.809(14) . ?
Cu10 N24 2.074(15) . ?
Cu11 N16 1.964(12) . ?
Cu11 N19 2.041(11) . ?
Cu12 N20 2.162(13) . ?
Cu12 N23 2.092(14) . ?
S1 C9 1.725(6) . ?
S1 C12 1.714(6) . ?
S2 C29 1.735(6) . ?
S2 C32 1.726(7) . ?
S3 C49 1.738(6) . ?
S3 C52 1.727(7) . ?
S4 C69 1.729(7) . ?
S4 C72 1.719(6) . ?
S5 C89 1.739(7) . ?
S5 C92 1.728(7) . ?
S6 C109 1.732(7) . ?
S6 C112 1.728(7) . ?
N3 N4 1.351(6) . ?
N3 C16 1.350(6) . ?
N4 C18 1.355(7) . ?
N5 N6 1.353(7) . ?
N5 C23 1.348(7) . ?
N6 C25 1.347(6) . ?
N7 N8 1.350(6) . ?
N7 C36 1.356(7) . ?
N8 C38 1.349(6) . ?
N9 N10 1.352(7) . ?
N9 C43 1.348(6) . ?
N10 C45 1.350(6) . ?
N11 N12 1.346(6) . ?
N11 C56 1.357(6) . ?
N12 C58 1.349(6) . ?
N13 N14 1.342(6) . ?
N13 C63 1.352(6) . ?
N14 C65 1.350(6) . ?
N15 N16 1.347(7) . ?
N15 C76 1.354(7) . ?
N16 C78 1.350(7) . ?
N17 N18 1.353(7) . ?
N17 C83 1.354(7) . ?
N18 C85 1.349(7) . ?
N19 N20 1.348(7) . ?
N19 C96 1.350(7) . ?
N20 C98 1.348(7) . ?
N21 N22 1.348(7) . ?
N21 C103 1.353(6) . ?
N22 C105 1.348(7) . ?
N23 N24 1.348(7) . ?
N23 C116 1.351(7) . ?
N24 C118 1.353(7) . ?
C1 C2 1.5285(14) . ?
C2 C3 1.5273(14) . ?
C4 C3 1.4200 . ?
C4 C5 1.4200 . ?
C4 C8 1.493(7) . ?
C3 N1 1.4200 . ?
N1 N2 1.4200 . ?
N2 C5 1.4200 . ?
C5 C6 1.478(6) . ?
C6 C7 1.5296(7) . ?
C8 C9 1.5296(7) . ?
C9 C10 1.368(7) . ?
C10 C11 1.428(7) . ?
C11 C12 1.377(7) . ?
C12 C13 1.496(6) . ?
C13 C17 1.504(7) . ?
C14 C15 1.5297(7) . ?
C15 C16 1.495(6) . ?
C16 C17 1.358(6) . ?
C17 C18 1.356(6) . ?
C18 C19 1.499(6) . ?
C19 C20 1.52998(15) . ?
C21 C22 1.498(7) . ?
C22 C23 1.502(6) . ?
C23 C24 1.355(6) . ?
C24 C25 1.345(6) . ?
C24 C28 1.495(7) . ?
C25 C26 1.5296(7) . ?
C26 C27 1.491(7) . ?
C28 C29 1.500(7) . ?
C29 C30 1.401(5) . ?
C30 C31 1.398(16) . ?
C31 C32 1.381(7) . ?
C32 C33 1.501(7) . ?
C33 C37 1.509(7) . ?
C34 C35 1.52998(15) . ?
C35 C36 1.498(6) . ?
C36 C37 1.363(6) . ?
C37 C38 1.355(6) . ?
C38 C39 1.5285(14) . ?
C39 C40 1.5284(14) . ?
C41 C42 1.494(7) . ?
C42 C43 1.495(6) . ?
C43 C44 1.345(6) . ?
C44 C45 1.349(6) . ?
C44 C48 1.495(7) . ?
C45 C46 1.498(6) . ?
C46 C47 1.488(7) . ?
C48 C49 1.494(7) . ?
C49 C50 1.369(7) . ?
C50 C51 1.428(7) . ?
C51 C52 1.379(7) . ?
C52 C53 1.485(7) . ?
C53 C57 1.502(7) . ?
C54 C55 1.501(7) . ?
C55 C56 1.505(6) . ?
C56 C57 1.355(6) . ?
C57 C58 1.355(6) . ?
C58 C59 1.5296(7) . ?
C59 C60 1.5297(7) . ?
C61 C62 1.490(7) . ?
C62 C63 1.497(6) . ?
C63 C64 1.362(6) . ?
C64 C65 1.356(6) . ?
C64 C68 1.505(7) . ?
C65 C66 1.501(6) . ?
C66 C67 1.495(7) . ?
C68 C69 1.506(7) . ?
C69 C70 1.381(7) . ?
C70 C71 1.42001(15) . ?
C71 C72 1.372(7) . ?
C72 C73 1.490(7) . ?
C73 C77 1.498(7) . ?
C74 C75 1.5296(7) . ?
C75 C76 1.499(6) . ?
C76 C77 1.351(7) . ?
C77 C78 1.350(7) . ?
C78 C79 1.499(6) . ?
C79 C80 1.495(7) . ?
C81 C82 1.495(7) . ?
C82 C83 1.501(7) . ?
C83 C84 1.350(7) . ?
C84 C85 1.350(7) . ?
C84 C88 1.501(7) . ?
C85 C86 1.5297(7) . ?
C86 C87 1.5296(7) . ?
C88 C89 1.501(7) . ?
C89 C90 1.401(5) . ?
C90 C91 1.397(17) . ?
C91 C92 1.368(7) . ?
C92 C93 1.486(7) . ?
C93 C97 1.496(7) . ?
C94 C95 1.5297(7) . ?
C95 C96 1.52999(15) . ?
C96 C97 1.352(7) . ?
C97 C98 1.353(7) . ?
C98 C99 1.499(7) . ?
C99 C100 1.5289(15) . ?
C101 C102 1.5297(7) . ?
C102 C103 1.501(7) . ?
C103 C104 1.349(7) . ?
C104 C105 1.351(7) . ?
C104 C108 1.499(7) . ?
C105 C106 1.495(7) . ?
C106 C107 1.501(7) . ?
C108 C109 1.494(7) . ?
C109 C110 1.375(7) . ?
C110 C111 1.429(7) . ?
C111 C112 1.373(7) . ?
C112 C113 1.488(7) . ?
C113 C117 1.490(7) . ?
C114 C115 1.498(7) . ?
C115 C116 1.499(7) . ?
C116 C117 1.351(7) . ?
C117 C118 1.350(7) . ?
C118 C119 1.500(7) . ?
C119 C120 1.491(7) . ?
Cl1 C121 1.749(6) . ?
Cl2 C127 1.751(6) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
C131 C132 1.3900 . ?
Cl1A C3A 1.749(6) . ?
Cl2A C9A 1.753(6) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
Cl1B C5B 1.754(6) . ?
Cl2B C11B 1.750(6) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 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
N1 Cu1 N10 174.6(6) . . ?
N5 Cu2 N2 174.5(6) . . ?
N9 Cu3 N6 175.5(5) . . ?
N3 Cu4 Cu7 93.5(3) . . ?
N3 Cu4 N12 173.3(4) . . ?
N12 Cu4 Cu7 92.8(3) . . ?
N4 Cu5 Cu8 92.8(3) . . ?
N4 Cu5 N7 170.4(4) . . ?
N7 Cu5 Cu8 96.5(3) . . ?
N8 Cu6 N11 173.5(5) . . ?
N13 Cu7 Cu4 89.4(3) . . ?
N22 Cu7 Cu4 97.1(3) . . ?
N22 Cu7 N13 173.4(5) . . ?
N14 Cu8 Cu5 95.3(3) . . ?
N14 Cu8 N17 171.0(5) . . ?
N17 Cu8 Cu5 93.6(3) . . ?
N18 Cu9 N21 174.2(5) . . ?
N15 Cu10 N24 167.5(7) . . ?
N16 Cu11 N19 171.1(5) . . ?
N23 Cu12 N20 168.5(5) . . ?
C12 S1 C9 94.7(4) . . ?
C32 S2 C29 94.9(4) . . ?
C52 S3 C49 93.4(4) . . ?
C72 S4 C69 95.2(4) . . ?
C92 S5 C89 92.7(4) . . ?
C112 S6 C109 92.7(4) . . ?
N4 N3 Cu4 120.9(6) . . ?
C16 N3 Cu4 129.4(6) . . ?
C16 N3 N4 108.4(6) . . ?
N3 N4 Cu5 118.1(6) . . ?
N3 N4 C18 107.0(6) . . ?
C18 N4 Cu5 134.5(6) . . ?
N6 N5 Cu2 122.8(9) . . ?
C23 N5 Cu2 129.0(9) . . ?
C23 N5 N6 107.9(7) . . ?
N5 N6 Cu3 121.8(8) . . ?
C25 N6 Cu3 130.2(8) . . ?
C25 N6 N5 107.8(6) . . ?
N8 N7 Cu5 118.0(7) . . ?
N8 N7 C36 107.6(6) . . ?
C36 N7 Cu5 133.7(7) . . ?
N7 N8 Cu6 117.9(8) . . ?
C38 N8 Cu6 132.1(7) . . ?
C38 N8 N7 107.3(6) . . ?
N10 N9 Cu3 115.4(7) . . ?
C43 N9 Cu3 136.1(8) . . ?
C43 N9 N10 108.4(6) . . ?
N9 N10 Cu1 127.7(8) . . ?
C45 N10 Cu1 123.9(8) . . ?
C45 N10 N9 107.7(6) . . ?
N12 N11 Cu6 120.2(7) . . ?
N12 N11 C56 106.7(6) . . ?
C56 N11 Cu6 132.9(7) . . ?
N11 N12 Cu4 116.2(7) . . ?
N11 N12 C58 107.8(6) . . ?
C58 N12 Cu4 134.2(7) . . ?
N14 N13 Cu7 122.1(6) . . ?
N14 N13 C63 108.1(6) . . ?
C63 N13 Cu7 128.5(7) . . ?
N13 N14 Cu8 118.1(7) . . ?
N13 N14 C65 107.5(6) . . ?
C65 N14 Cu8 133.9(7) . . ?
N16 N15 Cu10 111.3(9) . . ?
N16 N15 C76 107.5(7) . . ?
C76 N15 Cu10 141.0(10) . . ?
N15 N16 Cu11 126.5(9) . . ?
N15 N16 C78 108.5(7) . . ?
C78 N16 Cu11 124.4(9) . . ?
N18 N17 Cu8 118.7(8) . . ?
N18 N17 C83 107.8(6) . . ?
C83 N17 Cu8 133.4(9) . . ?
N17 N18 Cu9 120.5(9) . . ?
C85 N18 Cu9 131.0(10) . . ?
C85 N18 N17 108.0(6) . . ?
N20 N19 Cu11 109.0(10) . . ?
N20 N19 C96 108.5(7) . . ?
C96 N19 Cu11 141.6(10) . . ?
N19 N20 Cu12 124.4(10) . . ?
C98 N20 Cu12 127.9(10) . . ?
C98 N20 N19 107.3(7) . . ?
N22 N21 Cu9 118.8(7) . . ?
N22 N21 C103 108.0(6) . . ?
C103 N21 Cu9 133.1(8) . . ?
N21 N22 Cu7 119.6(7) . . ?
C105 N22 Cu7 132.9(8) . . ?
C105 N22 N21 107.4(6) . . ?
N24 N23 Cu12 110.9(12) . . ?
N24 N23 C116 108.9(7) . . ?
C116 N23 Cu12 139.2(11) . . ?
N23 N24 Cu10 122.3(13) . . ?
N23 N24 C118 107.3(7) . . ?
C118 N24 Cu10 129.9(12) . . ?
C3 C2 C1 108.3(8) . . ?
C3 C4 C8 125.5(10) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C8 126.5(10) . . ?
C4 C3 C2 126.3(8) . . ?
N1 C3 C2 125.7(8) . . ?
N1 C3 C4 108.0 . . ?
C3 N1 Cu1 142.6(7) . . ?
N2 N1 Cu1 109.3(7) . . ?
N2 N1 C3 108.0 . . ?
N1 N2 Cu2 123.9(7) . . ?
N1 N2 C5 108.0 . . ?
C5 N2 Cu2 127.6(7) . . ?
C4 C5 N2 108.0 . . ?
C4 C5 C6 127.3(8) . . ?
N2 C5 C6 124.7(8) . . ?
C5 C6 C7 111.9(8) . . ?
C4 C8 C9 111.9(7) . . ?
C8 C9 S1 126.4(8) . . ?
C10 C9 S1 109.3(5) . . ?
C10 C9 C8 124.3(8) . . ?
C9 C10 C11 113.2(7) . . ?
C12 C11 C10 114.1(7) . . ?
C11 C12 S1 108.8(5) . . ?
C11 C12 C13 129.1(8) . . ?
C13 C12 S1 122.1(6) . . ?
C12 C13 C17 114.2(6) . . ?
C16 C15 C14 112.1(7) . . ?
N3 C16 C15 123.9(9) . . ?
N3 C16 C17 108.7(6) . . ?
C17 C16 C15 127.4(9) . . ?
C16 C17 C13 132.2(10) . . ?
C18 C17 C13 121.3(10) . . ?
C18 C17 C16 106.5(6) . . ?
N4 C18 C17 109.3(6) . . ?
N4 C18 C19 122.9(8) . . ?
C17 C18 C19 127.7(8) . . ?
C18 C19 C20 109.0(7) . . ?
C21 C22 C23 109.6(10) . . ?
N5 C23 C22 124.9(10) . . ?
N5 C23 C24 108.2(6) . . ?
C24 C23 C22 127.0(10) . . ?
C23 C24 C28 125.0(12) . . ?
C25 C24 C23 107.6(6) . . ?
C25 C24 C28 127.4(12) . . ?
N6 C25 C26 124.9(9) . . ?
C24 C25 N6 108.6(6) . . ?
C24 C25 C26 126.5(9) . . ?
C27 C26 C25 110.8(8) . . ?
C24 C28 C29 113.2(7) . . ?
C28 C29 S2 122.1(8) . . ?
C30 C29 S2 107.9(6) . . ?
C30 C29 C28 130.1(9) . . ?
C31 C30 C29 113.8(8) . . ?
C32 C31 C30 115.1(7) . . ?
C31 C32 S2 108.2(6) . . ?
C31 C32 C33 126.4(10) . . ?
C33 C32 S2 125.3(8) . . ?
C32 C33 C37 115.9(7) . . ?
C36 C35 C34 111.1(6) . . ?
N7 C36 C35 124.7(8) . . ?
N7 C36 C37 109.5(6) . . ?
C37 C36 C35 125.7(9) . . ?
C36 C37 C33 125.1(11) . . ?
C38 C37 C33 129.6(11) . . ?
C38 C37 C36 105.3(6) . . ?
N8 C38 C37 110.3(6) . . ?
N8 C38 C39 122.8(9) . . ?
C37 C38 C39 126.8(9) . . ?
C40 C39 C38 108.3(8) . . ?
C41 C42 C43 111.9(9) . . ?
N9 C43 C42 125.5(9) . . ?
C44 C43 N9 107.6(6) . . ?
C44 C43 C42 127.0(9) . . ?
C43 C44 C45 108.6(6) . . ?
C43 C44 C48 123.3(11) . . ?
C45 C44 C48 128.2(11) . . ?
N10 C45 C46 126.6(10) . . ?
C44 C45 N10 107.8(6) . . ?
C44 C45 C46 125.6(10) . . ?
C47 C46 C45 112.3(10) . . ?
C49 C48 C44 110.4(7) . . ?
C48 C49 S3 124.9(8) . . ?
C50 C49 S3 110.0(6) . . ?
C50 C49 C48 125.0(8) . . ?
C49 C50 C51 113.2(7) . . ?
C52 C51 C50 113.7(7) . . ?
C51 C52 S3 109.7(5) . . ?
C51 C52 C53 131.9(9) . . ?
C53 C52 S3 118.5(8) . . ?
C52 C53 C57 119.3(7) . . ?
C54 C55 C56 107.5(9) . . ?
N11 C56 C55 123.3(9) . . ?
C57 C56 N11 110.5(6) . . ?
C57 C56 C55 126.2(9) . . ?
C56 C57 C53 129.0(11) . . ?
C58 C57 C53 126.1(11) . . ?
C58 C57 C56 104.9(6) . . ?
N12 C58 C57 110.2(6) . . ?
N12 C58 C59 123.4(9) . . ?
C57 C58 C59 126.5(9) . . ?
C60 C59 C58 107.5(8) . . ?
C61 C62 C63 112.9(9) . . ?
N13 C63 C62 124.1(8) . . ?
N13 C63 C64 109.1(6) . . ?
C64 C63 C62 126.8(8) . . ?
C63 C64 C68 134.1(10) . . ?
C65 C64 C63 105.7(6) . . ?
C65 C64 C68 120.3(10) . . ?
N14 C65 C64 109.7(6) . . ?
N14 C65 C66 123.9(10) . . ?
C64 C65 C66 126.4(10) . . ?
C67 C66 C65 111.7(10) . . ?
C69 C68 C64 114.3(7) . . ?
C68 C69 S4 121.8(8) . . ?
C70 C69 S4 107.8(5) . . ?
C70 C69 C68 130.4(8) . . ?
C69 C70 C71 114.4(6) . . ?
C72 C71 C70 113.9(6) . . ?
C71 C72 S4 108.7(5) . . ?
C71 C72 C73 127.6(7) . . ?
C73 C72 S4 123.6(7) . . ?
C72 C73 C77 115.7(7) . . ?
C76 C75 C74 109.4(9) . . ?
N15 C76 C75 125.1(10) . . ?
C77 C76 N15 108.3(6) . . ?
C77 C76 C75 126.6(10) . . ?
C76 C77 C73 123.6(13) . . ?
C78 C77 C73 128.6(13) . . ?
C78 C77 C76 107.8(6) . . ?
N16 C78 C79 124.0(9) . . ?
C77 C78 N16 107.9(6) . . ?
C77 C78 C79 128.2(10) . . ?
C80 C79 C78 111.4(10) . . ?
C81 C82 C83 110.4(10) . . ?
N17 C83 C82 119.6(12) . . ?
C84 C83 N17 108.0(6) . . ?
C84 C83 C82 132.4(13) . . ?
C83 C84 C88 127.8(14) . . ?
C85 C84 C83 107.9(6) . . ?
C85 C84 C88 124.2(15) . . ?
N18 C85 C84 108.2(6) . . ?
N18 C85 C86 123.6(19) . . ?
C84 C85 C86 128.2(19) . . ?
C87 C86 C85 107.5(8) . . ?
C89 C88 C84 110.8(8) . . ?
C88 C89 S5 127.9(9) . . ?
C90 C89 S5 109.8(6) . . ?
C90 C89 C88 122.3(11) . . ?
C91 C90 C89 112.4(8) . . ?
C92 C91 C90 114.9(8) . . ?
C91 C92 S5 110.2(7) . . ?
C91 C92 C93 132.0(10) . . ?
C93 C92 S5 117.8(9) . . ?
C92 C93 C97 114.6(9) . . ?
C94 C95 C96 106.6(8) . . ?
N19 C96 C95 99.7(9) . . ?
N19 C96 C97 108.1(6) . . ?
C97 C96 C95 152.3(9) . . ?
C96 C97 C93 122.0(13) . . ?
C96 C97 C98 107.2(6) . . ?
C98 C97 C93 130.7(13) . . ?
N20 C98 C97 108.9(7) . . ?
N20 C98 C99 110(2) . . ?
C97 C98 C99 141(2) . . ?
C98 C99 C100 107.5(10) . . ?
C103 C102 C101 107.1(9) . . ?
N21 C103 C102 124.3(15) . . ?
C104 C103 N21 108.4(6) . . ?
C104 C103 C102 127.3(15) . . ?
C103 C104 C105 107.1(6) . . ?
C103 C104 C108 123.7(12) . . ?
C105 C104 C108 129.2(12) . . ?
N22 C105 C104 109.0(6) . . ?
N22 C105 C106 117.2(12) . . ?
C104 C105 C106 133.8(12) . . ?
C105 C106 C107 110.2(9) . . ?
C109 C108 C104 111.4(8) . . ?
C108 C109 S6 124.7(8) . . ?
C110 C109 S6 111.0(6) . . ?
C110 C109 C108 124.3(9) . . ?
C109 C110 C111 112.3(7) . . ?
C112 C111 C110 113.7(7) . . ?
C111 C112 S6 110.4(6) . . ?
C111 C112 C113 131.1(10) . . ?
C113 C112 S6 118.5(9) . . ?
C112 C113 C117 115.4(9) . . ?
C114 C115 C116 112.1(10) . . ?
N23 C116 C115 104.4(18) . . ?
C117 C116 N23 107.3(7) . . ?
C117 C116 C115 148.3(18) . . ?
C116 C117 C113 116.5(17) . . ?
C118 C117 C113 135.2(17) . . ?
C118 C117 C116 108.3(7) . . ?
N24 C118 C119 129(2) . . ?
C117 C118 N24 108.2(7) . . ?
C117 C118 C119 123(2) . . ?
C120 C119 C118 111.7(11) . . ?
C122 C121 Cl1 119.9(8) . . ?
C122 C121 C126 120.0 . . ?
C126 C121 Cl1 120.1(8) . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C128 C127 Cl2 119.6(7) . . ?
C128 C127 C132 120.0 . . ?
C132 C127 Cl2 120.4(7) . . ?
C129 C128 C127 120.0 . . ?
C130 C129 C128 120.0 . . ?
C129 C130 C131 120.0 . . ?
C132 C131 C130 120.0 . . ?
C131 C132 C127 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A Cl1A 119.9(8) . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A Cl1A 120.1(8) . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C8A C9A Cl2A 119.6(8) . . ?
C10A C9A Cl2A 120.2(7) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B Cl1B 120.3(8) . . ?
C6B C5B Cl1B 119.6(8) . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C10B C11B Cl2B 119.8(8) . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B Cl2B 119.4(8) . . ?
C11B C12B C7B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(7)
2 0.52(7)
# start Validation Reply Form
_vrf_PLAT084_cu                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE:The diffraction of cu was very weak, and data was not good enough.
;
_vrf_PLAT230_cu                  
;
PROBLEM: Hirshfeld Test Diff for    N4       --C18      .        9.1 s.u.  
RESPONSE: This problem between disordered fragments are to be expected.
;
_vrf_PLAT234_cu                  
;
PROBLEM: Large Hirshfeld Difference C2       --C3       .       0.28 Ang.  
RESPONSE: This problem between disordered fragments are to be expected.
;
_vrf_PLAT241_cu                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C2 Check 
RESPONSE:This problem between disordered fragments are to be expected.
;
_vrf_PLAT242_cu                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C12 Check 
RESPONSE: This problem between disordered fragments are to be expected.
;
_vrf_PLAT341_cu                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02023 Ang.  
RESPONSE: The diffraction of cu was very weak, and data was not good enough.
;
# 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_px
_database_code_depnum_ccdc_archive 'CCDC 2047945'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 I, C60 H78 Cu6 N12 S3, C2 H3 N'
_chemical_formula_sum            'C68 H86 Cu6 I N13 S3'
_chemical_formula_weight         1689.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.43563(13)
_cell_length_b                   14.93623(14)
_cell_length_c                   24.1947(2)
_cell_angle_alpha                84.4826(8)
_cell_angle_beta                 80.7247(9)
_cell_angle_gamma                77.5571(9)
_cell_volume                     3627.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3170
_cell_measurement_theta_min      3.4430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39707
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.204
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11859
_reflns_number_total             13902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.667
_refine_diff_density_min         -3.428
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.1118
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3200P)²+2.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3380
_refine_ls_wR_factor_ref         0.3533
_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
 C5-C7
 2.5 with sigma of 0.05
 C6-C7
 1.53 with sigma of 0.005
 C21-C22
 1.53 with sigma of 0.005
 H21A_$1-H40B
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C63, C62, C61, C66, C65, C64, I1, H66, H62, H65, H63, H64
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
I1 \\sim C61 \\sim C66 \\sim C62 \\sim C65 \\sim H66 \\sim C63 \\sim H62 \\sim
C64 \\sim H65 \\sim H63 \\sim H64: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(I1) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, :
with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C64) = Uanis(C65) = Uanis(C66)
Uanis(C21) = Uanis(C22) = Uanis(C26) = Uanis(C27)
Uanis(C7) = Uanis(C6) = Uanis(C2) = Uanis(C1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B), C15(H15A,H15B),
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C33(H33A,H33B),
  C35(H35A,H35B), C39(H39A,H39B), C42(H42A,H42B), C46(H46A,H46B), C48(H48A,
 H48B), C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C66(H66), C62(H62), C10(H10), C11(H11),
 C30(H30), C31(H31), C50(H50), C51(H51)
5.c Fitted hexagon refined as free rotating group:
 C63(C64,C65,C66,C61,C62)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C60(H60A,
 H60B,H60C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.46260(8) 0.63357(6) 0.26083(5) 0.1277(4) Uani 1 1 d . U . . .
C63 C -0.4002(8) 0.9001(6) 0.1994(3) 0.1131(13) Uani 1 1 d . U . . .
H63 H -0.378058 0.928434 0.164252 0.136 Uiso 1 1 calc R U . . .
C64 C -0.4211(9) 0.9491(5) 0.2472(4) 0.1131(13) Uani 1 1 d G U . . .
H64 H -0.412870 1.010190 0.244005 0.136 Uiso 1 1 calc R U . . .
C65 C -0.4542(9) 0.9067(6) 0.2997(3) 0.1131(13) Uani 1 1 d G U . . .
H65 H -0.468152 0.939458 0.331642 0.136 Uiso 1 1 calc R U . . .
C66 C -0.4665(8) 0.8153(6) 0.3044(3) 0.1131(13) Uani 1 1 d G U . . .
H66 H -0.488620 0.786971 0.339527 0.136 Uiso 1 1 calc R U . . .
C61 C -0.4456(9) 0.7663(5) 0.2566(4) 0.1131(13) Uani 1 1 d G U . . .
C62 C -0.4125(9) 0.8087(6) 0.2041(3) 0.1131(13) Uani 1 1 d G U . . .
H62 H -0.398527 0.775944 0.172137 0.136 Uiso 1 1 calc R U . . .
Cu1 Cu -0.05784(9) 0.84550(5) 0.19600(4) 0.0521(3) Uani 1 1 d . . . . .
Cu2 Cu -0.13150(9) 0.85038(5) 0.32928(4) 0.0521(3) Uani 1 1 d . . . . .
Cu3 Cu -0.13430(8) 0.66970(6) 0.27060(3) 0.0497(3) Uani 1 1 d . . . . .
Cu4 Cu -0.72585(10) 0.95986(5) 0.18300(4) 0.0537(3) Uani 1 1 d . . . . .
Cu5 Cu -0.79142(10) 0.96223(5) 0.31244(4) 0.0546(3) Uani 1 1 d . . . . .
Cu6 Cu -0.80244(8) 0.77901(5) 0.25489(3) 0.0481(3) Uani 1 1 d . . . . .
S1 S -0.35922(17) 0.66067(16) 0.07380(8) 0.0758(6) Uani 1 1 d . . . . .
S2 S -0.39447(17) 1.20257(9) 0.22873(8) 0.0623(4) Uani 1 1 d . . . . .
S3 S -0.5464(2) 0.63837(16) 0.45697(6) 0.0759(5) Uani 1 1 d . . . . .
N1 N -0.0676(5) 0.9543(3) 0.2293(2) 0.0496(10) Uani 1 1 d . . . . .
N2 N -0.1042(5) 0.9564(3) 0.2866(2) 0.0511(10) Uani 1 1 d . . . . .
N3 N -0.1756(5) 0.7488(3) 0.3733(2) 0.0508(10) Uani 1 1 d . . . . .
N4 N -0.1779(5) 0.6712(3) 0.3477(2) 0.0522(10) Uani 1 1 d . . . . .
N5 N -0.0954(5) 0.6650(3) 0.1938(2) 0.0504(10) Uani 1 1 d . . . . .
N6 N -0.0672(5) 0.7417(3) 0.1613(2) 0.0529(10) Uani 1 1 d . . . . .
N7 N -0.7335(6) 1.0686(3) 0.2151(2) 0.0531(11) Uani 1 1 d . . . . .
N8 N -0.7557(5) 1.0690(3) 0.2723(2) 0.0491(10) Uani 1 1 d . . . . .
N9 N -0.8172(6) 0.8557(4) 0.3560(2) 0.0604(13) Uani 1 1 d . . . . .
N10 N -0.8314(5) 0.7804(3) 0.3326(2) 0.0525(10) Uani 1 1 d . . . . .
N11 N -0.7489(5) 0.7761(3) 0.17762(19) 0.0467(9) Uani 1 1 d . . . . .
N12 N -0.7089(5) 0.8515(3) 0.1486(2) 0.0534(10) Uani 1 1 d . . . . .
C1 C -0.855(2) 1.2309(10) 0.3677(5) 0.142(3) Uani 1 1 d . . . . .
H1A H -0.881523 1.274000 0.337597 0.214 Uiso 1 1 calc GR . . . .
H1B H -0.832093 1.262774 0.396204 0.214 Uiso 1 1 calc GR . . . .
H1C H -0.926137 1.200885 0.383402 0.214 Uiso 1 1 calc GR . . . .
C2 C -0.747(2) 1.1669(10) 0.3477(5) 0.142(3) Uani 1 1 d . . . . .
H2A H -0.748984 1.109957 0.370391 0.171 Uiso 1 1 calc R . . . .
H2B H -0.667834 1.187278 0.353081 0.171 Uiso 1 1 calc R . . . .
C3 C -0.7332(7) 1.1464(4) 0.2871(3) 0.0541(12) Uani 1 1 d . . . . .
C4 C -0.6981(6) 1.2015(3) 0.2394(3) 0.0510(12) Uani 1 1 d . . . . .
C5 C -0.7023(8) 1.1496(4) 0.1949(3) 0.0625(16) Uani 1 1 d D . . . .
C6 C -0.6851(16) 1.1711(11) 0.1347(5) 0.142(3) Uani 1 1 d D . . . .
H6A H -0.732442 1.233347 0.127075 0.171 Uiso 1 1 calc R . . . .
H6B H -0.724430 1.130072 0.117092 0.171 Uiso 1 1 calc R . . . .
C7 C -0.5402(16) 1.1627(10) 0.1084(5) 0.142(3) Uani 1 1 d D . . . .
H7A H -0.503535 1.208352 0.122187 0.214 Uiso 1 1 calc GR . . . .
H7B H -0.534929 1.171696 0.068324 0.214 Uiso 1 1 calc GR . . . .
H7C H -0.491169 1.102642 0.118090 0.214 Uiso 1 1 calc GR . . . .
C8 C -0.6603(7) 1.2934(4) 0.2359(3) 0.0623(15) Uani 1 1 d . . . . .
H8A H -0.723560 1.331968 0.262108 0.075 Uiso 1 1 calc R . . . .
H8B H -0.668275 1.321781 0.198502 0.075 Uiso 1 1 calc R . . . .
C9 C -0.5228(7) 1.2924(3) 0.2480(2) 0.0535(13) Uani 1 1 d . . . . .
C10 C -0.4784(8) 1.3550(4) 0.2726(3) 0.0667(16) Uani 1 1 d . . . . .
H10 H -0.533256 1.407756 0.287069 0.080 Uiso 1 1 calc R . . . .
C11 C -0.3385(8) 1.3320(4) 0.2742(3) 0.0657(16) Uani 1 1 d . . . . .
H11 H -0.293185 1.368712 0.289338 0.079 Uiso 1 1 calc R . . . .
C12 C -0.2792(7) 1.2518(4) 0.2517(3) 0.0554(13) Uani 1 1 d . . . . .
C13 C -0.1343(8) 1.2050(4) 0.2456(4) 0.0670(17) Uani 1 1 d . . . . .
H13A H -0.093605 1.224502 0.274505 0.080 Uiso 1 1 calc R . . . .
H13B H -0.090170 1.224639 0.209502 0.080 Uiso 1 1 calc R . . . .
C14 C -0.3249(14) 1.0888(10) 0.3771(5) 0.115(4) Uani 1 1 d . . . . .
H14A H -0.366153 1.139689 0.354347 0.172 Uiso 1 1 calc GR . . . .
H14B H -0.345246 1.102852 0.415815 0.172 Uiso 1 1 calc GR . . . .
H14C H -0.357621 1.035110 0.372234 0.172 Uiso 1 1 calc GR . . . .
C15 C -0.1718(12) 1.0703(6) 0.3591(3) 0.087(3) Uani 1 1 d . . . . .
H15A H -0.139704 1.125026 0.363724 0.105 Uiso 1 1 calc R . . . .
H15B H -0.130535 1.021141 0.383627 0.105 Uiso 1 1 calc R . . . .
C16 C -0.1307(6) 1.0446(3) 0.2996(3) 0.0518(12) Uani 1 1 d . . . . .
C17 C -0.1131(6) 1.1013(3) 0.2501(3) 0.0519(12) Uani 1 1 d . . . . .
C18 C -0.0735(6) 1.0404(4) 0.2080(3) 0.0518(12) Uani 1 1 d . . . . .
C19 C -0.0373(11) 1.0594(7) 0.1450(4) 0.084(2) Uani 1 1 d . . . . .
H19A H -0.001408 1.114837 0.138528 0.101 Uiso 1 1 calc R . . . .
H19B H 0.031624 1.009052 0.130560 0.101 Uiso 1 1 calc R . . . .
C20 C -0.1508(13) 1.0704(12) 0.1138(4) 0.118(4) Uani 1 1 d . . . . .
H20A H -0.125559 1.091382 0.075641 0.177 Uiso 1 1 calc GR . . . .
H20B H -0.223818 1.114463 0.130993 0.177 Uiso 1 1 calc GR . . . .
H20C H -0.176882 1.012380 0.114437 0.177 Uiso 1 1 calc GR . . . .
C21 C -0.6493(11) 0.9107(7) 0.4516(5) 0.1051(16) Uani 1 1 d D . . . .
H21A H -0.649058 0.962879 0.471854 0.158 Uiso 1 1 calc DGR . . . .
H21B H -0.601942 0.916936 0.414476 0.158 Uiso 1 1 calc GR . . . .
H21C H -0.607061 0.855689 0.470848 0.158 Uiso 1 1 calc GR . . . .
C22 C -0.7913(11) 0.9052(7) 0.4480(5) 0.1051(16) Uani 1 1 d D . . . .
H22A H -0.834521 0.892734 0.485735 0.126 Uiso 1 1 calc R . . . .
H22B H -0.836488 0.965234 0.434704 0.126 Uiso 1 1 calc R . . . .
C23 C -0.8119(10) 0.8357(5) 0.4116(3) 0.076(2) Uani 1 1 d . . . . .
C24 C -0.8251(7) 0.7459(4) 0.4244(3) 0.0614(15) Uani 1 1 d . . . . .
C25 C -0.8342(5) 0.7135(4) 0.3739(3) 0.0517(12) Uani 1 1 d . . . . .
C26 C -0.8544(15) 0.6189(7) 0.3630(5) 0.1051(16) Uani 1 1 d . . . . .
H26A H -0.929029 0.605283 0.389539 0.126 Uiso 1 1 calc R . . . .
H26B H -0.878844 0.622242 0.325765 0.126 Uiso 1 1 calc R . . . .
C27 C -0.7418(14) 0.5417(7) 0.3670(5) 0.1051(16) Uani 1 1 d . . . . .
H27A H -0.670393 0.549988 0.337796 0.158 Uiso 1 1 calc GR . . . .
H27B H -0.768431 0.485391 0.362825 0.158 Uiso 1 1 calc GR . . . .
H27C H -0.712708 0.539261 0.402873 0.158 Uiso 1 1 calc GR . . . .
C28 C -0.8241(9) 0.6950(5) 0.4810(3) 0.080(2) Uani 1 1 d . . . . .
H28A H -0.850318 0.636987 0.479264 0.096 Uiso 1 1 calc R . . . .
H28B H -0.889496 0.730578 0.508002 0.096 Uiso 1 1 calc R . . . .
C29 C -0.6900(8) 0.6762(5) 0.5016(2) 0.0646(16) Uani 1 1 d . . . . .
C30 C -0.6599(11) 0.6866(6) 0.5533(3) 0.084(3) Uani 1 1 d . . . . .
H30 H -0.723738 0.707509 0.583210 0.100 Uiso 1 1 calc R . . . .
C31 C -0.5245(12) 0.6629(7) 0.5570(3) 0.085(3) Uani 1 1 d . . . . .
H31 H -0.489880 0.665957 0.589661 0.102 Uiso 1 1 calc R . . . .
C32 C -0.4473(9) 0.6345(5) 0.5077(3) 0.0707(18) Uani 1 1 d . . . . .
C33 C -0.3006(10) 0.6056(7) 0.4943(3) 0.083(2) Uani 1 1 d . . . . .
H33A H -0.260064 0.623338 0.523803 0.099 Uiso 1 1 calc R . . . .
H33B H -0.277506 0.539196 0.493853 0.099 Uiso 1 1 calc R . . . .
C34 C -0.0948(12) 0.4498(7) 0.3713(7) 0.109(4) Uani 1 1 d . . . . .
H34A H -0.037207 0.461743 0.337563 0.164 Uiso 1 1 calc GR . . . .
H34B H -0.110317 0.388530 0.372207 0.164 Uiso 1 1 calc GR . . . .
H34C H -0.054122 0.455712 0.403298 0.164 Uiso 1 1 calc GR . . . .
C35 C -0.2251(11) 0.5178(6) 0.3729(4) 0.083(2) Uani 1 1 d . . . . .
H35A H -0.254016 0.522926 0.336333 0.099 Uiso 1 1 calc R . . . .
H35B H -0.291165 0.494423 0.399962 0.099 Uiso 1 1 calc R . . . .
C36 C -0.2181(7) 0.6102(4) 0.3877(3) 0.0595(14) Uani 1 1 d . . . . .
C37 C -0.2440(7) 0.6467(5) 0.4388(3) 0.0633(15) Uani 1 1 d . . . . .
C38 C -0.2167(8) 0.7352(5) 0.4284(3) 0.0647(16) Uani 1 1 d . . . . .
C39 C -0.2309(14) 0.8103(7) 0.4680(4) 0.098(3) Uani 1 1 d . . . . .
H39A H -0.203040 0.781947 0.503033 0.118 Uiso 1 1 calc R . . . .
H39B H -0.169908 0.849835 0.452082 0.118 Uiso 1 1 calc R . . . .
C40 C -0.3578(17) 0.8659(12) 0.4803(8) 0.137(5) Uani 1 1 d . . . . .
H40A H -0.374156 0.910762 0.449702 0.206 Uiso 1 1 calc GR . . . .
H40B H -0.362464 0.896590 0.513881 0.206 Uiso 1 1 calc DGR . . . .
H40C H -0.423327 0.828393 0.485705 0.206 Uiso 1 1 calc GR . . . .
C41 C 0.0067(14) 0.4419(8) 0.1919(8) 0.127(5) Uani 1 1 d . . . . .
H41A H 0.050808 0.418556 0.156665 0.190 Uiso 1 1 calc GR . . . .
H41B H -0.012449 0.391847 0.217638 0.190 Uiso 1 1 calc GR . . . .
H41C H 0.062891 0.473456 0.207001 0.190 Uiso 1 1 calc GR . . . .
C42 C -0.1209(9) 0.5076(5) 0.1830(4) 0.0733(19) Uani 1 1 d . . . . .
H42A H -0.164424 0.481993 0.157627 0.088 Uiso 1 1 calc R . . . .
H42B H -0.179060 0.513497 0.218640 0.088 Uiso 1 1 calc R . . . .
C43 C -0.1020(6) 0.6013(4) 0.1596(3) 0.0529(12) Uani 1 1 d . . . . .
C44 C -0.0801(6) 0.6370(4) 0.1036(3) 0.0550(13) Uani 1 1 d . . . . .
C45 C -0.0567(7) 0.7237(5) 0.1070(3) 0.0611(14) Uani 1 1 d . . . . .
C46 C -0.0175(13) 0.7916(7) 0.0609(4) 0.095(3) Uani 1 1 d . . . . .
H46A H 0.019486 0.836022 0.076724 0.114 Uiso 1 1 calc R . . . .
H46B H 0.051491 0.759409 0.033758 0.114 Uiso 1 1 calc R . . . .
C47 C -0.1275(17) 0.8407(11) 0.0320(7) 0.129(5) Uani 1 1 d . . . . .
H47A H -0.094865 0.880014 0.001666 0.193 Uiso 1 1 calc GR . . . .
H47B H -0.192820 0.877094 0.057903 0.193 Uiso 1 1 calc GR . . . .
H47C H -0.166848 0.797184 0.017412 0.193 Uiso 1 1 calc GR . . . .
C48 C -0.0875(7) 0.5887(6) 0.0517(3) 0.0674(17) Uani 1 1 d . . . . .
H48A H -0.030191 0.611294 0.020284 0.081 Uiso 1 1 calc R . . . .
H48B H -0.052679 0.523573 0.058217 0.081 Uiso 1 1 calc R . . . .
C49 C -0.2199(7) 0.6003(4) 0.0359(2) 0.0567(13) Uani 1 1 d . . . . .
C50 C -0.2576(9) 0.5652(8) -0.0072(4) 0.095(3) Uani 1 1 d . . . . .
H50 H -0.197931 0.530188 -0.033614 0.114 Uiso 1 1 calc R . . . .
C51 C -0.3954(10) 0.5868(8) -0.0083(4) 0.100(3) Uani 1 1 d . . . . .
H51 H -0.435427 0.563424 -0.033772 0.120 Uiso 1 1 calc R . . . .
C52 C -0.4632(7) 0.6432(4) 0.0303(2) 0.0568(13) Uani 1 1 d . . . . .
C53 C -0.6094(7) 0.6819(5) 0.0390(3) 0.0641(16) Uani 1 1 d . . . . .
H53A H -0.655644 0.631631 0.040969 0.077 Uiso 1 1 calc R . . . .
H53B H -0.631310 0.721905 0.006342 0.077 Uiso 1 1 calc R . . . .
C54 C -0.6443(11) 0.5347(6) 0.1592(6) 0.100(3) Uani 1 1 d . . . . .
H54A H -0.600099 0.530838 0.121191 0.149 Uiso 1 1 calc GR . . . .
H54B H -0.678882 0.480155 0.170645 0.149 Uiso 1 1 calc GR . . . .
H54C H -0.582401 0.540291 0.183352 0.149 Uiso 1 1 calc GR . . . .
C55 C -0.7545(8) 0.6160(5) 0.1626(4) 0.0714(18) Uani 1 1 d . . . . .
H55A H -0.795839 0.619801 0.201467 0.086 Uiso 1 1 calc R . . . .
H55B H -0.820348 0.606032 0.141092 0.086 Uiso 1 1 calc R . . . .
C56 C -0.7193(5) 0.7061(4) 0.1426(3) 0.0501(12) Uani 1 1 d . . . . .
C57 C -0.6619(6) 0.7362(4) 0.0916(2) 0.0513(12) Uani 1 1 d . . . . .
C58 C -0.6543(8) 0.8253(4) 0.0969(3) 0.0613(15) Uani 1 1 d . . . . .
C59 C -0.5909(12) 0.8924(6) 0.0555(3) 0.092(3) Uani 1 1 d . . . . .
H59A H -0.560374 0.934672 0.075944 0.110 Uiso 1 1 calc R . . . .
H59B H -0.514779 0.858951 0.032071 0.110 Uiso 1 1 calc R . . . .
C60 C -0.6891(19) 0.9449(15) 0.0197(8) 0.165(8) Uani 1 1 d . . . . .
H60A H -0.652405 0.939302 -0.019139 0.248 Uiso 1 1 calc GR . . . .
H60B H -0.709529 1.008440 0.027874 0.248 Uiso 1 1 calc GR . . . .
H60C H -0.768673 0.920609 0.027273 0.248 Uiso 1 1 calc GR . . . .
N13 N -0.0945(15) 0.3107(11) 0.0810(6) 0.143(5) Uani 1 1 d . . . . .
C67 C -0.3395(12) 0.3807(9) 0.1112(5) 0.097(3) Uani 1 1 d . . . . .
H67A H -0.370803 0.428455 0.084201 0.146 Uiso 1 1 calc GR . . . .
H67B H -0.348899 0.405988 0.147045 0.146 Uiso 1 1 calc GR . . . .
H67C H -0.390517 0.333672 0.114364 0.146 Uiso 1 1 calc GR . . . .
C68 C -0.1986(15) 0.3410(7) 0.0930(4) 0.095(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C61 2.020(6) . ?
C63 C64 1.3900 . ?
C63 C62 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C61 1.3900 . ?
C61 C62 1.3900 . ?
Cu1 N1 1.858(5) . ?
Cu1 N6 1.859(5) . ?
Cu2 N2 1.855(5) . ?
Cu2 N3 1.865(5) . ?
Cu3 N4 1.848(5) . ?
Cu3 N5 1.842(5) . ?
Cu4 N7 1.848(5) . ?
Cu4 N12 1.852(5) . ?
Cu5 N8 1.863(5) . ?
Cu5 N9 1.868(5) . ?
Cu6 N10 1.857(5) . ?
Cu6 N11 1.865(5) . ?
S1 C49 1.713(6) . ?
S1 C52 1.702(6) . ?
S2 C9 1.720(6) . ?
S2 C12 1.723(6) . ?
S3 C29 1.720(7) . ?
S3 C32 1.718(8) . ?
N1 N2 1.378(7) . ?
N1 C18 1.332(7) . ?
N2 C16 1.345(7) . ?
N3 N4 1.372(7) . ?
N3 C38 1.344(9) . ?
N4 C36 1.345(8) . ?
N5 N6 1.384(7) . ?
N5 C43 1.339(7) . ?
N6 C45 1.349(8) . ?
N7 N8 1.365(7) . ?
N7 C5 1.347(7) . ?
N8 C3 1.319(7) . ?
N9 N10 1.352(8) . ?
N9 C23 1.357(9) . ?
N10 C25 1.346(7) . ?
N11 N12 1.375(7) . ?
N11 C56 1.361(7) . ?
N12 C58 1.348(8) . ?
C1 C2 1.37(2) . ?
C2 C3 1.505(14) . ?
C3 C4 1.396(8) . ?
C4 C5 1.396(8) . ?
C4 C8 1.500(7) . ?
C5 C6 1.452(14) . ?
C6 C7 1.526(5) . ?
C8 C9 1.506(10) . ?
C9 C10 1.351(9) . ?
C10 C11 1.432(11) . ?
C11 C12 1.346(8) . ?
C12 C13 1.513(10) . ?
C13 C17 1.513(7) . ?
C14 C15 1.558(19) . ?
C15 C16 1.496(10) . ?
C16 C17 1.408(8) . ?
C17 C18 1.384(9) . ?
C18 C19 1.524(10) . ?
C19 C20 1.478(17) . ?
C21 C22 1.519(5) . ?
C22 C23 1.495(14) . ?
C23 C24 1.377(10) . ?
C24 C25 1.380(10) . ?
C24 C28 1.502(9) . ?
C25 C26 1.525(12) . ?
C26 C27 1.467(18) . ?
C28 C29 1.522(13) . ?
C29 C30 1.368(12) . ?
C30 C31 1.395(15) . ?
C31 C32 1.375(12) . ?
C32 C33 1.489(14) . ?
C33 C37 1.507(9) . ?
C34 C35 1.509(15) . ?
C35 C36 1.479(10) . ?
C36 C37 1.363(10) . ?
C37 C38 1.402(10) . ?
C38 C39 1.513(11) . ?
C39 C40 1.406(19) . ?
C41 C42 1.506(16) . ?
C42 C43 1.499(9) . ?
C43 C44 1.411(9) . ?
C44 C45 1.380(9) . ?
C44 C48 1.527(8) . ?
C45 C46 1.501(12) . ?
C46 C47 1.464(18) . ?
C48 C49 1.463(10) . ?
C49 C50 1.358(9) . ?
C50 C51 1.408(14) . ?
C51 C52 1.327(9) . ?
C52 C53 1.498(10) . ?
C53 C57 1.536(7) . ?
C54 C55 1.481(11) . ?
C55 C56 1.486(9) . ?
C56 C57 1.364(9) . ?
C57 C58 1.369(8) . ?
C58 C59 1.524(10) . ?
C59 C60 1.493(18) . ?
N13 C68 1.086(17) . ?
C67 C68 1.475(19) . ?

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
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C61 C66 C65 120.0 . . ?
C66 C61 I1 121.8(5) . . ?
C66 C61 C62 120.0 . . ?
C62 C61 I1 118.2(5) . . ?
C61 C62 C63 120.0 . . ?
N1 Cu1 N6 173.7(2) . . ?
N2 Cu2 N3 174.7(2) . . ?
N5 Cu3 N4 177.7(2) . . ?
N7 Cu4 N12 176.8(3) . . ?
N8 Cu5 N9 175.6(3) . . ?
N10 Cu6 N11 172.2(2) . . ?
C52 S1 C49 94.3(3) . . ?
C9 S2 C12 93.0(3) . . ?
C32 S3 C29 93.2(4) . . ?
N2 N1 Cu1 118.4(4) . . ?
C18 N1 Cu1 131.9(4) . . ?
C18 N1 N2 108.0(5) . . ?
N1 N2 Cu2 120.1(4) . . ?
C16 N2 Cu2 131.3(4) . . ?
C16 N2 N1 107.9(4) . . ?
N4 N3 Cu2 119.2(4) . . ?
C38 N3 Cu2 132.7(5) . . ?
C38 N3 N4 108.0(5) . . ?
N3 N4 Cu3 118.9(4) . . ?
C36 N4 Cu3 133.3(4) . . ?
C36 N4 N3 107.7(5) . . ?
N6 N5 Cu3 119.5(3) . . ?
C43 N5 Cu3 131.5(4) . . ?
C43 N5 N6 108.5(5) . . ?
N5 N6 Cu1 119.6(4) . . ?
C45 N6 Cu1 132.7(5) . . ?
C45 N6 N5 107.6(5) . . ?
N8 N7 Cu4 118.2(4) . . ?
C5 N7 Cu4 133.6(4) . . ?
C5 N7 N8 107.4(4) . . ?
N7 N8 Cu5 117.3(3) . . ?
C3 N8 Cu5 133.4(4) . . ?
C3 N8 N7 108.9(5) . . ?
N10 N9 Cu5 121.5(4) . . ?
N10 N9 C23 109.3(5) . . ?
C23 N9 Cu5 128.9(5) . . ?
N9 N10 Cu6 118.4(4) . . ?
C25 N10 Cu6 132.7(4) . . ?
C25 N10 N9 106.8(5) . . ?
N12 N11 Cu6 118.9(3) . . ?
C56 N11 Cu6 131.9(4) . . ?
C56 N11 N12 108.3(5) . . ?
N11 N12 Cu4 121.4(4) . . ?
C58 N12 Cu4 132.2(4) . . ?
C58 N12 N11 106.3(5) . . ?
C1 C2 C3 117.0(15) . . ?
N8 C3 C2 121.8(8) . . ?
N8 C3 C4 110.1(5) . . ?
C4 C3 C2 128.1(8) . . ?
C3 C4 C8 128.8(6) . . ?
C5 C4 C3 103.7(5) . . ?
C5 C4 C8 127.4(6) . . ?
N7 C5 C4 109.7(5) . . ?
N7 C5 C6 119.1(8) . . ?
C4 C5 C6 131.1(8) . . ?
C5 C6 C7 113.5(11) . . ?
C4 C8 C9 115.8(5) . . ?
C8 C9 S2 120.2(4) . . ?
C10 C9 S2 110.2(5) . . ?
C10 C9 C8 129.6(6) . . ?
C9 C10 C11 113.3(6) . . ?
C12 C11 C10 113.2(6) . . ?
C11 C12 S2 110.3(5) . . ?
C11 C12 C13 128.7(6) . . ?
C13 C12 S2 121.0(4) . . ?
C12 C13 C17 113.1(5) . . ?
C16 C15 C14 113.1(8) . . ?
N2 C16 C15 121.2(6) . . ?
N2 C16 C17 109.3(5) . . ?
C17 C16 C15 129.5(5) . . ?
C16 C17 C13 126.7(6) . . ?
C18 C17 C13 129.1(6) . . ?
C18 C17 C16 104.2(5) . . ?
N1 C18 C17 110.6(5) . . ?
N1 C18 C19 119.7(6) . . ?
C17 C18 C19 129.6(6) . . ?
C20 C19 C18 113.3(8) . . ?
C23 C22 C21 117.4(9) . . ?
N9 C23 C22 121.2(7) . . ?
N9 C23 C24 108.4(7) . . ?
C24 C23 C22 130.4(8) . . ?
C23 C24 C25 105.0(5) . . ?
C23 C24 C28 126.5(7) . . ?
C25 C24 C28 128.4(6) . . ?
N10 C25 C24 110.4(5) . . ?
N10 C25 C26 121.3(7) . . ?
C24 C25 C26 128.1(7) . . ?
C27 C26 C25 116.9(11) . . ?
C24 C28 C29 113.7(6) . . ?
C28 C29 S3 120.7(5) . . ?
C30 C29 S3 109.7(7) . . ?
C30 C29 C28 129.7(7) . . ?
C29 C30 C31 113.9(7) . . ?
C32 C31 C30 113.6(8) . . ?
C31 C32 S3 109.6(7) . . ?
C31 C32 C33 130.0(8) . . ?
C33 C32 S3 120.4(6) . . ?
C37 C33 C32 113.6(6) . . ?
C36 C35 C34 113.5(8) . . ?
N4 C36 C35 120.1(7) . . ?
N4 C36 C37 110.2(6) . . ?
C37 C36 C35 129.7(7) . . ?
C36 C37 C33 128.3(7) . . ?
C36 C37 C38 105.2(6) . . ?
C38 C37 C33 126.4(7) . . ?
N3 C38 C37 108.9(6) . . ?
N3 C38 C39 120.9(7) . . ?
C37 C38 C39 130.2(7) . . ?
C40 C39 C38 116.9(11) . . ?
C43 C42 C41 113.6(7) . . ?
N5 C43 C42 120.5(6) . . ?
N5 C43 C44 108.8(5) . . ?
C44 C43 C42 130.6(6) . . ?
C43 C44 C48 125.6(6) . . ?
C45 C44 C43 105.3(5) . . ?
C45 C44 C48 129.1(7) . . ?
N6 C45 C44 109.8(6) . . ?
N6 C45 C46 120.6(7) . . ?
C44 C45 C46 129.5(7) . . ?
C47 C46 C45 113.6(11) . . ?
C49 C48 C44 115.6(5) . . ?
C48 C49 S1 122.8(4) . . ?
C50 C49 S1 108.0(6) . . ?
C50 C49 C48 129.1(6) . . ?
C49 C50 C51 113.8(6) . . ?
C52 C51 C50 114.3(7) . . ?
C51 C52 S1 109.2(6) . . ?
C51 C52 C53 127.6(6) . . ?
C53 C52 S1 123.1(4) . . ?
C52 C53 C57 115.5(5) . . ?
C54 C55 C56 116.5(7) . . ?
N11 C56 C55 120.0(6) . . ?
N11 C56 C57 108.8(5) . . ?
C57 C56 C55 131.1(5) . . ?
C56 C57 C53 128.1(6) . . ?
C56 C57 C58 105.9(5) . . ?
C58 C57 C53 125.9(6) . . ?
N12 C58 C57 110.6(6) . . ?
N12 C58 C59 119.0(6) . . ?
C57 C58 C59 130.3(6) . . ?
C60 C59 C58 110.0(11) . . ?
N13 C68 C67 178.0(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.056 0.100 0.484 8.5 1.5 ?
2 0.000 0.500 0.500 22.2 3.5 ?
3 -0.056 0.900 0.516 8.5 1.4 ?

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

data_Ph-Br
_database_code_depnum_ccdc_archive 'CCDC 2047943'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2017-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.13(C6 H5 Br), 0.13(C60 H78 Cu6 N12 S3), 0.13(C2 H3 N)'
_chemical_formula_sum            'C8.50 H10.75 Br0.12 Cu0.75 N1.62 S0.38'
_chemical_formula_weight         205.35
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3623(2)
_cell_length_b                   14.9893(2)
_cell_length_c                   24.1990(3)
_cell_angle_alpha                84.4870(10)
_cell_angle_beta                 80.5070(10)
_cell_angle_gamma                77.7830(10)
_cell_volume                     3615.95(10)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    28941
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.6250
_cell_measurement_theta_min      2.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42062
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.737
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12612
_reflns_number_total             14195
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.289
_refine_diff_density_min         -2.574
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         14195
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.090
_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)+(0.1666P)²+5.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.2722
_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
 C46-C47
 1.6 with sigma of 0.05
 C16-C15
 1.6 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C42) = Uanis(C46) = Uanis(C47)
Uanis(C15) = Uanis(C16) = Uanis(C19) = Uanis(C20)
Uanis(C21) = Uanis(C22) = Uanis(C26) = Uanis(C27)
Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C64) = Uanis(C65) = Uanis(C66)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B), C16(H16A,H16B),
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C33(H33A,H33B),
  C35(H35A,H35B), C39(H39A,H39B), C42(H42A,H42B), C46(H46A,H46B), C48(H48A,
 H48B), C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B)
4.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C65(H65), C64(H64), C63(H63), C62(H62), C10(H10), C11(H11),
 C30(H30), C31(H31), C50(H50), C51(H51)
4.c Fitted hexagon refined as free rotating group:
 C66(C65,C64,C63,C62,C61)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C60(H60A,
 H60B,H60C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.53832(14) 0.14050(11) 0.26277(10) 0.1706(7) Uani 1 1 d . . . . .
C66 C 0.5849(6) 0.3056(6) 0.2043(3) 0.142(2) Uani 1 1 d . . . . .
H66 H 0.597905 0.273628 0.172082 0.170 Uiso 1 1 calc R . . . .
C65 C 0.5983(6) 0.3964(6) 0.2001(3) 0.142(2) Uani 1 1 d G . . . .
H65 H 0.620326 0.425224 0.165021 0.170 Uiso 1 1 calc R . . . .
C64 C 0.5789(6) 0.4442(4) 0.2482(4) 0.142(2) Uani 1 1 d G . . . .
H64 H 0.587851 0.504960 0.245366 0.170 Uiso 1 1 calc R . . . .
C63 C 0.5460(6) 0.4011(6) 0.3006(3) 0.142(2) Uani 1 1 d G . . . .
H63 H 0.532954 0.433101 0.332772 0.170 Uiso 1 1 calc R . . . .
C62 C 0.5325(6) 0.3103(6) 0.3048(3) 0.142(2) Uani 1 1 d G . . . .
H62 H 0.510531 0.281505 0.339834 0.170 Uiso 1 1 calc R . . . .
C61 C 0.5520(6) 0.2625(4) 0.2567(4) 0.142(2) Uani 1 1 d G . . . .
Cu1 Cu 0.87093(8) 0.34971(5) 0.32940(3) 0.0573(2) Uani 1 1 d . . . . .
Cu2 Cu 0.86553(7) 0.17081(5) 0.27032(3) 0.0550(2) Uani 1 1 d . . . . .
Cu3 Cu 0.94415(7) 0.34500(5) 0.19550(3) 0.0560(2) Uani 1 1 d . . . . .
Cu4 Cu 0.20810(9) 0.46038(5) 0.31357(3) 0.0595(2) Uani 1 1 d . . . . .
Cu5 Cu 0.19773(7) 0.27753(5) 0.25628(3) 0.0531(2) Uani 1 1 d . . . . .
Cu6 Cu 0.27324(9) 0.45776(5) 0.18346(3) 0.0582(2) Uani 1 1 d . . . . .
S1 S 0.45339(18) 0.13749(14) 0.45804(6) 0.0789(4) Uani 1 1 d . . . . .
S2 S 0.63932(15) 0.15856(14) 0.07441(7) 0.0815(5) Uani 1 1 d . . . . .
S3 S 0.60523(15) 0.70040(8) 0.22932(7) 0.0664(4) Uani 1 1 d . . . . .
N1 N 0.8284(5) 0.2479(3) 0.37315(18) 0.0569(10) Uani 1 1 d . . . . .
N2 N 0.8237(5) 0.1720(3) 0.34744(19) 0.0575(10) Uani 1 1 d . . . . .
N3 N 0.9032(4) 0.1666(3) 0.19331(19) 0.0551(9) Uani 1 1 d . . . . .
N4 N 0.9347(4) 0.2415(3) 0.16065(19) 0.0548(9) Uani 1 1 d . . . . .
N5 N 0.9327(4) 0.4533(3) 0.22931(19) 0.0548(9) Uani 1 1 d . . . . .
N6 N 0.8959(4) 0.4556(3) 0.28625(19) 0.0550(9) Uani 1 1 d . . . . .
N7 N 0.1815(5) 0.3549(3) 0.35764(19) 0.0643(11) Uani 1 1 d . . . . .
N8 N 0.1708(4) 0.2780(3) 0.33409(18) 0.0551(9) Uani 1 1 d . . . . .
N9 N 0.2509(4) 0.2741(3) 0.17911(18) 0.0507(8) Uani 1 1 d . . . . .
N10 N 0.2896(5) 0.3496(3) 0.14917(18) 0.0571(10) Uani 1 1 d . . . . .
N11 N 0.2656(5) 0.5663(3) 0.21569(18) 0.0574(10) Uani 1 1 d . . . . .
N12 N 0.2447(4) 0.5662(3) 0.27269(18) 0.0532(9) Uani 1 1 d . . . . .
C1 C 0.9050(11) -0.0498(5) 0.3675(5) 0.118(3) Uani 1 1 d . . . . .
H1A H 0.964309 -0.033086 0.335133 0.177 Uiso 1 1 calc GR . . . .
H1B H 0.889847 -0.109943 0.364147 0.177 Uiso 1 1 calc GR . . . .
H1C H 0.944322 -0.049456 0.400683 0.177 Uiso 1 1 calc GR . . . .
C2 C 0.7718(8) 0.0189(5) 0.3714(3) 0.0838(19) Uani 1 1 d . . . . .
H2A H 0.740015 0.025884 0.335373 0.101 Uiso 1 1 calc R . . . .
H2B H 0.706423 -0.005066 0.398939 0.101 Uiso 1 1 calc R . . . .
C3 C 0.7823(6) 0.1097(4) 0.3872(3) 0.0630(13) Uani 1 1 d . . . . .
C4 C 0.7597(6) 0.1464(4) 0.4389(2) 0.0666(14) Uani 1 1 d . . . . .
C5 C 0.7887(7) 0.2327(4) 0.4286(2) 0.0669(14) Uani 1 1 d . . . . .
C6 C 0.7808(11) 0.3072(6) 0.4682(3) 0.100(3) Uani 1 1 d . . . . .
H6A H 0.807268 0.278708 0.503400 0.120 Uiso 1 1 calc R . . . .
H6B H 0.844334 0.345174 0.452056 0.120 Uiso 1 1 calc R . . . .
C7 C 0.6473(14) 0.3665(8) 0.4801(6) 0.149(5) Uani 1 1 d . . . . .
H7A H 0.612789 0.386138 0.445517 0.224 Uiso 1 1 calc GR . . . .
H7B H 0.654155 0.418943 0.498449 0.224 Uiso 1 1 calc GR . . . .
H7C H 0.588224 0.332894 0.504046 0.224 Uiso 1 1 calc GR . . . .
C8 C 0.7022(8) 0.1034(6) 0.4944(3) 0.086(2) Uani 1 1 d . . . . .
H8A H 0.723511 0.037423 0.492758 0.103 Uiso 1 1 calc R . . . .
H8B H 0.744523 0.118840 0.524057 0.103 Uiso 1 1 calc R . . . .
C9 C 0.5531(7) 0.1339(4) 0.5087(2) 0.0723(15) Uani 1 1 d . . . . .
C10 C 0.4783(9) 0.1620(5) 0.5575(3) 0.0822(19) Uani 1 1 d . . . . .
H10 H 0.513686 0.165511 0.589940 0.099 Uiso 1 1 calc R . . . .
C11 C 0.3404(9) 0.1855(5) 0.5538(3) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.276111 0.205827 0.583897 0.100 Uiso 1 1 calc R . . . .
C12 C 0.3103(7) 0.1761(4) 0.5035(2) 0.0693(15) Uani 1 1 d . . . . .
C13 C 0.1749(7) 0.1942(5) 0.4828(3) 0.0789(18) Uani 1 1 d . . . . .
H13A H 0.148479 0.136133 0.481503 0.095 Uiso 1 1 calc R . . . .
H13B H 0.108932 0.229765 0.509735 0.095 Uiso 1 1 calc R . . . .
C14 C 0.1739(6) 0.2442(4) 0.4258(2) 0.0643(13) Uani 1 1 d . . . . .
C15 C 0.3135(12) 0.4103(6) 0.4552(4) 0.1155(16) Uani 1 1 d D . . . .
H15A H 0.357674 0.351948 0.469722 0.173 Uiso 1 1 calc GR . . . .
H15B H 0.313566 0.456387 0.480105 0.173 Uiso 1 1 calc GR . . . .
H15C H 0.359725 0.424910 0.418793 0.173 Uiso 1 1 calc GR . . . .
C16 C 0.1913(12) 0.4069(6) 0.4511(4) 0.1155(16) Uani 1 1 d D . . . .
H16A H 0.146692 0.466260 0.436997 0.139 Uiso 1 1 calc R . . . .
H16B H 0.144464 0.393531 0.488090 0.139 Uiso 1 1 calc R . . . .
C17 C 0.1844(8) 0.3352(4) 0.4125(3) 0.0766(17) Uani 1 1 d . . . . .
C18 C 0.1658(5) 0.2109(3) 0.3755(2) 0.0566(11) Uani 1 1 d . . . . .
C19 C 0.1476(12) 0.1194(6) 0.3651(5) 0.1155(16) Uani 1 1 d . . . . .
H19A H 0.080234 0.102006 0.394644 0.139 Uiso 1 1 calc R . . . .
H19B H 0.112285 0.123983 0.330028 0.139 Uiso 1 1 calc R . . . .
C20 C 0.2663(12) 0.0449(6) 0.3623(4) 0.1155(16) Uani 1 1 d . . . . .
H20A H 0.319992 0.048881 0.326163 0.173 Uiso 1 1 calc GR . . . .
H20B H 0.238770 -0.012984 0.367881 0.173 Uiso 1 1 calc GR . . . .
H20C H 0.317532 0.050225 0.391029 0.173 Uiso 1 1 calc GR . . . .
C21 C 0.3613(10) 0.0366(5) 0.1647(4) 0.1038(13) Uani 1 1 d . . . . .
H21A H 0.419883 0.037292 0.129618 0.156 Uiso 1 1 calc GR . . . .
H21B H 0.329201 -0.019665 0.170401 0.156 Uiso 1 1 calc GR . . . .
H21C H 0.409063 0.041491 0.194738 0.156 Uiso 1 1 calc GR . . . .
C22 C 0.2469(10) 0.1146(5) 0.1639(4) 0.1038(13) Uani 1 1 d . . . . .
H22A H 0.188045 0.101320 0.139833 0.125 Uiso 1 1 calc R . . . .
H22B H 0.197316 0.119165 0.201536 0.125 Uiso 1 1 calc R . . . .
C23 C 0.2808(5) 0.2043(3) 0.1445(2) 0.0519(10) Uani 1 1 d . . . . .
C24 C 0.3387(5) 0.2334(3) 0.0924(2) 0.0547(11) Uani 1 1 d . . . . .
C25 C 0.3441(7) 0.3251(4) 0.0976(2) 0.0658(14) Uani 1 1 d . . . . .
C26 C 0.4065(10) 0.3916(6) 0.0545(4) 0.1038(13) Uani 1 1 d . . . . .
H26A H 0.437207 0.434829 0.073983 0.125 Uiso 1 1 calc R . . . .
H26B H 0.483336 0.357610 0.031430 0.125 Uiso 1 1 calc R . . . .
C27 C 0.3117(10) 0.4414(5) 0.0185(4) 0.1038(13) Uani 1 1 d . . . . .
H27A H 0.351646 0.485921 -0.005685 0.156 Uiso 1 1 calc GR . . . .
H27B H 0.232872 0.471667 0.041331 0.156 Uiso 1 1 calc GR . . . .
H27C H 0.288340 0.399301 -0.003822 0.156 Uiso 1 1 calc GR . . . .
C28 C 0.3871(6) 0.1804(4) 0.0404(3) 0.0689(15) Uani 1 1 d . . . . .
H28A H 0.340451 0.130073 0.043145 0.083 Uiso 1 1 calc R . . . .
H28B H 0.363165 0.220170 0.008050 0.083 Uiso 1 1 calc R . . . .
C29 C 0.5345(6) 0.1426(4) 0.0304(2) 0.0597(12) Uani 1 1 d . . . . .
C30 C 0.6054(8) 0.0911(7) -0.0104(3) 0.108(3) Uani 1 1 d . . . . .
H30 H 0.567088 0.073478 -0.038661 0.130 Uiso 1 1 calc R . . . .
C31 C 0.7424(8) 0.0656(7) -0.0072(3) 0.107(3) Uani 1 1 d . . . . .
H31 H 0.802376 0.027970 -0.032288 0.129 Uiso 1 1 calc R . . . .
C32 C 0.7784(6) 0.1006(4) 0.0354(2) 0.0605(12) Uani 1 1 d . . . . .
C33 C 0.9155(6) 0.0886(5) 0.0523(3) 0.0694(15) Uani 1 1 d . . . . .
H33A H 0.950551 0.023824 0.058806 0.083 Uiso 1 1 calc R . . . .
H33B H 0.974270 0.111569 0.021242 0.083 Uiso 1 1 calc R . . . .
C34 C 0.9994(11) -0.0576(5) 0.1915(5) 0.118(3) Uani 1 1 d . . . . .
H34A H 1.053100 -0.071244 0.155918 0.177 Uiso 1 1 calc GR . . . .
H34B H 0.977002 -0.112752 0.210462 0.177 Uiso 1 1 calc GR . . . .
H34C H 1.048407 -0.031570 0.214004 0.177 Uiso 1 1 calc GR . . . .
C35 C 0.8718(7) 0.0105(5) 0.1823(3) 0.0814(18) Uani 1 1 d . . . . .
H35A H 0.827269 -0.014050 0.156722 0.098 Uiso 1 1 calc R . . . .
H35B H 0.812696 0.017067 0.217785 0.098 Uiso 1 1 calc R . . . .
C36 C 0.8944(5) 0.1025(4) 0.1591(2) 0.0574(12) Uani 1 1 d . . . . .
C37 C 0.9189(5) 0.1362(4) 0.1038(2) 0.0577(12) Uani 1 1 d . . . . .
C38 C 0.9452(5) 0.2233(4) 0.1060(2) 0.0592(12) Uani 1 1 d . . . . .
C39 C 0.9849(8) 0.2913(5) 0.0597(3) 0.0851(19) Uani 1 1 d . . . . .
H39A H 1.019821 0.336796 0.075447 0.102 Uiso 1 1 calc R . . . .
H39B H 1.055694 0.259875 0.032720 0.102 Uiso 1 1 calc R . . . .
C40 C 0.8711(11) 0.3384(8) 0.0300(5) 0.124(3) Uani 1 1 d . . . . .
H40A H 0.898000 0.386678 0.004696 0.186 Uiso 1 1 calc GR . . . .
H40B H 0.796779 0.363528 0.057063 0.186 Uiso 1 1 calc GR . . . .
H40C H 0.845472 0.295151 0.009296 0.186 Uiso 1 1 calc GR . . . .
C41 C 0.1302(15) 0.7220(9) 0.3691(5) 0.151(3) Uani 1 1 d . . . . .
H41A H 0.079370 0.741439 0.338797 0.227 Uiso 1 1 calc GR . . . .
H41B H 0.146970 0.774604 0.384304 0.227 Uiso 1 1 calc GR . . . .
H41C H 0.080883 0.688584 0.397895 0.227 Uiso 1 1 calc GR . . . .
C42 C 0.2553(16) 0.6642(9) 0.3486(5) 0.151(3) Uani 1 1 d . . . . .
H42A H 0.264689 0.606545 0.370980 0.181 Uiso 1 1 calc R . . . .
H42B H 0.327794 0.693143 0.353170 0.181 Uiso 1 1 calc R . . . .
C43 C 0.2666(6) 0.6453(3) 0.2877(2) 0.0586(12) Uani 1 1 d . . . . .
C44 C 0.2998(5) 0.6991(3) 0.2396(2) 0.0537(11) Uani 1 1 d . . . . .
C45 C 0.2992(7) 0.6473(3) 0.1953(2) 0.0667(14) Uani 1 1 d . . . . .
C46 C 0.3030(16) 0.6735(9) 0.1338(5) 0.151(3) Uani 1 1 d D . . . .
H46A H 0.257757 0.635320 0.116762 0.181 Uiso 1 1 calc R . . . .
H46B H 0.259136 0.736883 0.127976 0.181 Uiso 1 1 calc R . . . .
C47 C 0.4285(15) 0.6619(9) 0.1117(5) 0.151(3) Uani 1 1 d D . . . .
H47A H 0.435267 0.675168 0.071848 0.227 Uiso 1 1 calc GR . . . .
H47B H 0.471668 0.599657 0.119360 0.227 Uiso 1 1 calc GR . . . .
H47C H 0.471016 0.702214 0.127633 0.227 Uiso 1 1 calc GR . . . .
C48 C 0.3373(6) 0.7924(3) 0.2361(3) 0.0642(13) Uani 1 1 d . . . . .
H48A H 0.329575 0.820775 0.198681 0.077 Uiso 1 1 calc R . . . .
H48B H 0.273594 0.830491 0.262430 0.077 Uiso 1 1 calc R . . . .
C49 C 0.4761(6) 0.7905(3) 0.2482(2) 0.0567(11) Uani 1 1 d . . . . .
C50 C 0.5230(6) 0.8539(4) 0.2710(3) 0.0663(14) Uani 1 1 d . . . . .
H50 H 0.468804 0.907610 0.284139 0.080 Uiso 1 1 calc R . . . .
C51 C 0.6606(7) 0.8315(4) 0.2732(3) 0.0698(15) Uani 1 1 d . . . . .
H51 H 0.705681 0.868837 0.287950 0.084 Uiso 1 1 calc R . . . .
C52 C 0.7227(6) 0.7492(3) 0.2514(2) 0.0589(12) Uani 1 1 d . . . . .
C53 C 0.8661(6) 0.7029(3) 0.2454(3) 0.0703(15) Uani 1 1 d . . . . .
H53A H 0.907183 0.722864 0.274053 0.084 Uiso 1 1 calc R . . . .
H53B H 0.910792 0.722051 0.209135 0.084 Uiso 1 1 calc R . . . .
C54 C 0.6757(10) 0.5876(7) 0.3765(4) 0.110(3) Uani 1 1 d . . . . .
H54A H 0.634556 0.638351 0.353792 0.165 Uiso 1 1 calc GR . . . .
H54B H 0.654938 0.601562 0.415255 0.165 Uiso 1 1 calc GR . . . .
H54C H 0.642705 0.534175 0.371567 0.165 Uiso 1 1 calc GR . . . .
C55 C 0.8217(9) 0.5705(5) 0.3594(3) 0.0849(19) Uani 1 1 d . . . . .
H55A H 0.862455 0.522010 0.384374 0.102 Uiso 1 1 calc R . . . .
H55B H 0.853572 0.625212 0.364207 0.102 Uiso 1 1 calc R . . . .
C56 C 0.8682(6) 0.5441(3) 0.2998(2) 0.0579(12) Uani 1 1 d . . . . .
C57 C 0.8877(5) 0.6000(3) 0.2504(2) 0.0572(12) Uani 1 1 d . . . . .
C58 C 0.9278(5) 0.5404(3) 0.2071(2) 0.0570(12) Uani 1 1 d . . . . .
C59 C 0.9622(8) 0.5595(5) 0.1455(3) 0.0808(17) Uani 1 1 d . . . . .
H59A H 1.034511 0.511127 0.131093 0.097 Uiso 1 1 calc R . . . .
H59B H 0.994694 0.616293 0.139128 0.097 Uiso 1 1 calc R . . . .
C60 C 0.8490(10) 0.5667(8) 0.1131(4) 0.116(3) Uani 1 1 d . . . . .
H60A H 0.874689 0.588640 0.075116 0.174 Uiso 1 1 calc GR . . . .
H60B H 0.772640 0.608520 0.130126 0.174 Uiso 1 1 calc GR . . . .
H60C H 0.827134 0.507565 0.113204 0.174 Uiso 1 1 calc GR . . . .
N13 N 0.9112(12) -0.1880(8) 0.0830(5) 0.157(4) Uani 1 1 d . . . . .
C67 C 0.6634(10) -0.1221(7) 0.1109(4) 0.109(3) Uani 1 1 d . . . . .
H67A H 0.609547 -0.149017 0.091163 0.163 Uiso 1 1 calc GR . . . .
H67B H 0.648821 -0.057347 0.101729 0.163 Uiso 1 1 calc GR . . . .
H67C H 0.639379 -0.133457 0.150562 0.163 Uiso 1 1 calc GR . . . .
C68 C 0.8025(12) -0.1619(6) 0.0945(4) 0.102(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C61 1.854(7) . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C66 C61 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C61 1.3900 . ?
Cu1 N1 1.861(4) . ?
Cu1 N6 1.855(4) . ?
Cu2 N2 1.846(5) . ?
Cu2 N3 1.844(4) . ?
Cu3 N4 1.863(4) . ?
Cu3 N5 1.860(4) . ?
Cu4 N7 1.864(4) . ?
Cu4 N12 1.862(4) . ?
Cu5 N8 1.858(4) . ?
Cu5 N9 1.860(4) . ?
Cu6 N10 1.854(4) . ?
Cu6 N11 1.852(4) . ?
S1 C9 1.720(7) . ?
S1 C12 1.722(6) . ?
S2 C29 1.707(5) . ?
S2 C32 1.704(5) . ?
S3 C49 1.725(5) . ?
S3 C52 1.722(5) . ?
N1 N2 1.362(6) . ?
N1 C5 1.350(7) . ?
N2 C3 1.358(7) . ?
N3 N4 1.375(6) . ?
N3 C36 1.353(6) . ?
N4 C38 1.358(7) . ?
N5 N6 1.369(6) . ?
N5 C58 1.358(6) . ?
N6 C56 1.356(6) . ?
N7 N8 1.367(6) . ?
N7 C17 1.336(8) . ?
N8 C18 1.353(6) . ?
N9 N10 1.381(6) . ?
N9 C23 1.356(6) . ?
N10 C25 1.333(7) . ?
N11 N12 1.360(6) . ?
N11 C45 1.359(7) . ?
N12 C43 1.347(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.533(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.479(9) . ?
C3 C4 1.380(9) . ?
C4 C5 1.380(8) . ?
C4 C8 1.517(8) . ?
C5 C6 1.521(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.477(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(10) . ?
C9 C10 1.352(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.333(9) . ?
C12 C13 1.528(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.507(8) . ?
C14 C17 1.395(8) . ?
C14 C18 1.381(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.298(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.510(11) . ?
C18 C19 1.473(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.473(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.480(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.475(9) . ?
C23 C24 1.376(8) . ?
C24 C25 1.406(7) . ?
C24 C28 1.512(7) . ?
C25 C26 1.533(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.458(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.500(8) . ?
C29 C30 1.332(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.403(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.339(8) . ?
C32 C33 1.512(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C37 1.503(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.523(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.489(8) . ?
C36 C37 1.386(8) . ?
C37 C38 1.397(8) . ?
C38 C39 1.506(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.494(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.440(18) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(13) . ?
C43 C44 1.388(7) . ?
C44 C45 1.384(8) . ?
C44 C48 1.521(6) . ?
C45 C46 1.498(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.304(18) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.509(8) . ?
C49 C50 1.352(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.402(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(7) . ?
C52 C53 1.491(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C57 1.507(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.475(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.507(9) . ?
C56 C57 1.404(8) . ?
C57 C58 1.396(8) . ?
C58 C59 1.488(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.496(11) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N13 C68 1.109(13) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C68 1.443(14) . ?

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
C65 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C61 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C66 C61 Br1 120.2(5) . . ?
C62 C61 Br1 119.8(5) . . ?
C62 C61 C66 120.0 . . ?
N6 Cu1 N1 174.5(2) . . ?
N3 Cu2 N2 177.86(19) . . ?
N5 Cu3 N4 173.29(19) . . ?
N12 Cu4 N7 175.7(2) . . ?
N8 Cu5 N9 171.73(19) . . ?
N11 Cu6 N10 177.0(2) . . ?
C9 S1 C12 92.4(3) . . ?
C32 S2 C29 93.9(3) . . ?
C52 S3 C49 93.5(3) . . ?
N2 N1 Cu1 119.1(3) . . ?
C5 N1 Cu1 133.0(4) . . ?
C5 N1 N2 107.6(4) . . ?
N1 N2 Cu2 119.3(3) . . ?
C3 N2 Cu2 132.2(4) . . ?
C3 N2 N1 108.4(5) . . ?
N4 N3 Cu2 120.1(3) . . ?
C36 N3 Cu2 131.1(4) . . ?
C36 N3 N4 108.5(4) . . ?
N3 N4 Cu3 119.0(3) . . ?
C38 N4 Cu3 132.9(4) . . ?
C38 N4 N3 107.9(4) . . ?
N6 N5 Cu3 119.0(3) . . ?
C58 N5 Cu3 131.1(4) . . ?
C58 N5 N6 108.4(4) . . ?
N5 N6 Cu1 120.2(3) . . ?
C56 N6 Cu1 130.8(4) . . ?
C56 N6 N5 108.4(4) . . ?
N8 N7 Cu4 121.3(3) . . ?
C17 N7 Cu4 129.8(4) . . ?
C17 N7 N8 108.5(4) . . ?
N7 N8 Cu5 118.2(3) . . ?
C18 N8 Cu5 132.9(4) . . ?
C18 N8 N7 107.7(4) . . ?
N10 N9 Cu5 119.2(3) . . ?
C23 N9 Cu5 131.9(4) . . ?
C23 N9 N10 108.0(4) . . ?
N9 N10 Cu6 120.9(3) . . ?
C25 N10 Cu6 131.3(4) . . ?
C25 N10 N9 107.6(4) . . ?
N12 N11 Cu6 118.0(3) . . ?
C45 N11 Cu6 133.3(4) . . ?
C45 N11 N12 107.5(4) . . ?
N11 N12 Cu4 118.1(3) . . ?
C43 N12 Cu4 132.9(4) . . ?
C43 N12 N11 108.8(4) . . ?
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 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.8(6) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
N2 C3 C2 120.2(6) . . ?
N2 C3 C4 108.7(5) . . ?
C4 C3 C2 131.1(5) . . ?
C3 C4 C5 105.7(5) . . ?
C3 C4 C8 126.5(6) . . ?
C5 C4 C8 127.6(6) . . ?
N1 C5 C4 109.6(5) . . ?
N1 C5 C6 119.6(6) . . ?
C4 C5 C6 130.8(6) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.4(9) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 108.9 . . ?
C4 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C4 113.4(5) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 S1 119.6(5) . . ?
C10 C9 S1 110.5(6) . . ?
C10 C9 C8 130.0(7) . . ?
C9 C10 H10 123.7 . . ?
C9 C10 C11 112.6(6) . . ?
C11 C10 H10 123.7 . . ?
C10 C11 H11 122.8 . . ?
C12 C11 C10 114.4(6) . . ?
C12 C11 H11 122.8 . . ?
C11 C12 S1 110.2(6) . . ?
C11 C12 C13 130.2(6) . . ?
C13 C12 S1 119.6(4) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(5) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C17 C14 C13 126.5(6) . . ?
C18 C14 C13 128.5(5) . . ?
C18 C14 C17 105.0(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.1(9) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
N7 C17 C14 109.4(6) . . ?
N7 C17 C16 121.6(6) . . ?
C14 C17 C16 129.0(6) . . ?
N8 C18 C14 109.5(5) . . ?
N8 C18 C19 122.1(6) . . ?
C14 C18 C19 128.4(6) . . ?
C18 C19 H19A 108.0 . . ?
C18 C19 H19B 108.0 . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 C18 117.2(9) . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C21 115.8(8) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
N9 C23 C22 120.9(6) . . ?
N9 C23 C24 109.5(4) . . ?
C24 C23 C22 129.5(6) . . ?
C23 C24 C25 104.8(4) . . ?
C23 C24 C28 128.7(5) . . ?
C25 C24 C28 126.5(5) . . ?
N10 C25 C24 109.9(5) . . ?
N10 C25 C26 121.2(6) . . ?
C24 C25 C26 128.8(6) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 111.8(8) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 108.5 . . ?
C24 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C24 114.9(4) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C28 C29 S2 122.4(4) . . ?
C30 C29 S2 108.6(5) . . ?
C30 C29 C28 128.9(5) . . ?
C29 C30 H30 122.6 . . ?
C29 C30 C31 114.7(6) . . ?
C31 C30 H30 122.6 . . ?
C30 C31 H31 123.3 . . ?
C32 C31 C30 113.5(6) . . ?
C32 C31 H31 123.3 . . ?
C31 C32 S2 109.1(5) . . ?
C31 C32 C33 128.9(5) . . ?
C33 C32 S2 121.9(4) . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C37 C33 C32 114.6(4) . . ?
C37 C33 H33A 108.6 . . ?
C37 C33 H33B 108.6 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.9(6) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
N3 C36 C35 121.0(5) . . ?
N3 C36 C37 108.9(5) . . ?
C37 C36 C35 130.0(5) . . ?
C36 C37 C33 126.7(5) . . ?
C36 C37 C38 106.0(5) . . ?
C38 C37 C33 127.3(6) . . ?
N4 C38 C37 108.6(5) . . ?
N4 C38 C39 120.5(5) . . ?
C37 C38 C39 130.8(6) . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 112.7(7) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 C43 112.8(12) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
N12 C43 C42 121.2(7) . . ?
N12 C43 C44 109.0(5) . . ?
C44 C43 C42 129.8(7) . . ?
C43 C44 C48 127.5(5) . . ?
C45 C44 C43 105.3(4) . . ?
C45 C44 C48 127.1(5) . . ?
N11 C45 C44 109.3(5) . . ?
N11 C45 C46 118.9(7) . . ?
C44 C45 C46 130.6(7) . . ?
C45 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 C45 106.9(13) . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
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 . . ?
C44 C48 H48A 108.6 . . ?
C44 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C44 114.6(4) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C48 C49 S3 120.7(4) . . ?
C50 C49 S3 109.6(4) . . ?
C50 C49 C48 129.6(5) . . ?
C49 C50 H50 122.9 . . ?
C49 C50 C51 114.2(5) . . ?
C51 C50 H50 122.9 . . ?
C50 C51 H51 123.1 . . ?
C52 C51 C50 113.8(5) . . ?
C52 C51 H51 123.1 . . ?
C51 C52 S3 108.9(5) . . ?
C51 C52 C53 129.8(5) . . ?
C53 C52 S3 121.3(4) . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C52 C53 C57 113.7(4) . . ?
H53A C53 H53B 107.7 . . ?
C57 C53 H53A 108.8 . . ?
C57 C53 H53B 108.8 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C54 C55 H55A 108.6 . . ?
C54 C55 H55B 108.6 . . ?
C54 C55 C56 114.8(6) . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
N6 C56 C55 121.8(5) . . ?
N6 C56 C57 108.7(5) . . ?
C57 C56 C55 129.4(5) . . ?
C56 C57 C53 127.0(5) . . ?
C58 C57 C53 127.5(5) . . ?
C58 C57 C56 105.5(4) . . ?
N5 C58 C57 108.9(5) . . ?
N5 C58 C59 120.7(5) . . ?
C57 C58 C59 130.5(5) . . ?
C58 C59 H59A 108.6 . . ?
C58 C59 H59B 108.6 . . ?
C58 C59 C60 114.5(6) . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
N13 C68 C67 175.8(12) . . ?

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

data_20200713-zzyphf298k
_database_code_depnum_ccdc_archive 'CCDC 2047944'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H78 Cu6 N12 S3, 1(F), 0.667(C6 H6), 0.333(C6 H3)'
_chemical_formula_sum            'C66 H83 Cu6 F N12 S3'
_chemical_formula_weight         1540.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S F Cu'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   19.5281(9)
_cell_length_b                   24.2127(9)
_cell_length_c                   15.6768(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.713(5)
_cell_angle_gamma                90
_cell_volume                     6933.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8852
_cell_measurement_temperature    297.9(9)
_cell_measurement_theta_max      77.1490
_cell_measurement_theta_min      2.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46949
_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            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40704
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.998
_diffrn_reflns_theta_min         3.524
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.9(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  33.00   0.50    1.50    --   -0.90 -82.00-180.00  142
  2  ω    -12.00  39.00   0.50    1.50    --    0.90  82.00 -30.00  102
  3  ω    -25.00   0.00   0.50    1.50    --    0.90  82.00 150.00   50
  4  ω    -10.00  27.00   0.50    1.50    --    0.90  82.00-180.00   74
  5  ω    -31.00  10.00   0.50    1.50    --    0.90  82.00 120.00   82
  6  ω     -1.00  25.00   0.50    1.50    --    0.90  57.00 150.00   52
  7  ω     29.00 102.00   0.50    6.00    --  105.10 -82.00 120.00  146
  8  ω     83.00 109.00   0.50    6.00    --  105.10 -82.00-180.00   52
  9  ω     24.00 115.00   0.50    6.00    --  105.10 -57.00 150.00  182
 10  ω    144.00 194.00   0.50    6.00    --  105.10  57.00 -90.00  100
 11  ω     89.00 129.00   0.50    6.00    --  105.10  57.00 -90.00   80
 12  ω     97.00 123.00   0.50    6.00    --  105.10 -82.00  90.00   52
 13  ω     84.00 147.00   0.50    6.00    --  105.10  82.00 -90.00  126
 14  ω     33.00 136.00   0.50    6.00    --  105.10 -77.00 150.00  206
 15  ω     16.00 128.00   0.50    6.00    --  105.10 -19.00 -60.00  224
;
_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      0.0199748000
_diffrn_orient_matrix_UB_12      -0.0611490000
_diffrn_orient_matrix_UB_13      0.0226231000
_diffrn_orient_matrix_UB_21      -0.0795742000
_diffrn_orient_matrix_UB_22      -0.0166743000
_diffrn_orient_matrix_UB_23      -0.0551064000
_diffrn_orient_matrix_UB_31      0.0196795000
_diffrn_orient_matrix_UB_32      -0.0053174000
_diffrn_orient_matrix_UB_33      -0.0865379000
_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                6963
_reflns_number_total             14169
_reflns_odcompleteness_completeness 99.62
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         14169
_refine_ls_number_restraints     589
_refine_ls_R_factor_all          0.1730
_refine_ls_R_factor_gt           0.1047
_refine_ls_restrained_S_all      1.130
_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)+(0.1849P)²+5.8168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3197
_refine_ls_wR_factor_ref         0.3711
_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
 C42-C41
 1.4 with sigma of 0.02
 C36-C39
 1.4 with sigma of 0.02
 C6-C7
 1.4 with sigma of 0.02
 C5-C6
 1.4 with sigma of 0.02
 C43-C42
 1.4 with sigma of 0.02
 C39-C40
 1.4 with sigma of 0.02
 C59-C58
 1.4 with sigma of 0.02
 C59-C60
 1.4 with sigma of 0.02
 C59A-C60A
 1.4 with sigma of 0.02
 C6A-C7A
 1.4 with sigma of 0.02
 C59A-C58
 1.4 with sigma of 0.02
 C1A-C1B
 1.4 with sigma of 0.02
 C5-C6A
 1.4 with sigma of 0.02
 C40A-C39A
 1.4 with sigma of 0.02
 C36-C40A
 1.4 with sigma of 0.02
 C1A-C43
 1.4 with sigma of 0.02
 C17-C16
 1.44 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 S1, C48, C50, C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(C49B) \\sim Ueq, Uanis(C65B)
\\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(C62B) \\sim Ueq,
Uanis(F7) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C65A)
\\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C62A) \\sim Ueq:
with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C12) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(S1) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C60A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C1A(0.5) H1Aa(0.5) H1Ab(0.5) C1B(0.5) H1Ba(0.5) H1Bb(0.5)
 H1Bc(0.5) C6(0.5) H6a(0.5) H6b(0.5) C6A(0.5) H6Aa(0.5) H6Ab(0.5) C7(0.5)
 H7a(0.5) H7b(0.5) H7c(0.5) C7A(0.5) H7Aa(0.5) H7Ab(0.5) H7Ac(0.5) C39(0.5)
 H39a(0.5) H39b(0.5) C39A(0.5) H39c(0.5) H39d(0.5) H39e(0.5) C40(0.5) H40a(0.5)
 H40b(0.5) H40c(0.5) C40A(0.5) H40d(0.5) H40e(0.5) C41(0.5) H41a(0.5) H41b(0.5)
 H41c(0.5) C42(0.5) H42a(0.5) H42b(0.5) C59(0.5) H59a(0.5) H59b(0.5) C59A(0.5)
 H59c(0.5) H59d(0.5) C60(0.5) H60a(0.5) H60b(0.5) H60c(0.5) C60A(0.5) H60d(0.5)
 H60e(0.5) H60f(0.5) F3(0.33333) F6(0.33333) F7(0.33333) C63(0.33333)
 H63(0.33333) C49(0.33333) H49(0.33333) C61(0.33333) H61(0.33333) C62(0.33333)
 H62(0.33333) C64(0.33333) H64(0.33333) C65(0.33333) H65(0.33333) C63A(0.33333)
 H63A(0.33333) C49A(0.33333) H49A(0.33333) C61A(0.33333) H61A(0.33333)
 C62A(0.33333) H62A(0.33333) C64A(0.33333) H64A(0.33333) C65A(0.33333)
 H65A(0.33333) C63B(0.33334) H63B(0.33334) C49B(0.33334) C61B(0.33334)
 H61B(0.33334) C62B(0.33334) C64B(0.33334) H64B(0.33334) C65B(0.33334)
6.a Secondary CH2 refined with riding coordinates:
 C99(H99a,H99b), C1A(H1Aa,H1Ab), C2(H2a,H2b), C6(H6a,H6b), C6A(H6Aa,H6Ab),
 C8(H8a,H8b), C13(H13a,H13b), C16(H16a,H16b), C19(H19a,H19b), C22(H22a,H22b),
 C26(H26a,H26b), C28(H28a,H28b), C33(H33a,H33b), C37(H37a,H37b), C39(H39a,H39b),
  C40A(H40d,H40e), C42(H42a,H42b), C46(H46a,H46b), C53(H53a,H53b), C56(H56a,
 H56b), C59(H59a,H59b), C59A(H59c,H59d)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C30(H30), C31(H31), C50(H50), C51(H51), C63(H63),
 C49(H49), C61(H61), C62(H62), C64(H64), C65(H65), C63A(H63A), C49A(H49A),
 C61A(H61A), C62A(H62A), C64A(H64A), C65A(H65A), C63B(H63B), C61B(H61B),
 C64B(H64B)
6.c Fitted hexagon refined as free rotating group:
 C63(C49,C61,C62,C64,C65), C63A(C49A,C61A,C62A,C64A,C65A), C63B(C49B,C61B,C62B,
 C64B,C65B)
6.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C1B(H1Ba,H1Bb,H1Bc), C7(H7a,H7b,H7c), C7A(H7Aa,H7Ab,H7Ac),
 C17(H17a,H17b,H17c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C27(H27a,H27b,
 H27c), C38(H38a,H38b,H38c), C39A(H39c,H39d,H39e), C40(H40a,H40b,H40c),
 C41(H41a,H41b,H41c), C47(H47a,H47b,H47c), C57(H57a,H57b,H57c), C60(H60a,H60b,
 H60c), C60A(H60d,H60e,H60f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.62434(10) 0.55584(5) 0.51611(10) 0.1463(5) Uani 1 1 d . U . . .
Cu2 Cu 0.54963(8) 0.55344(7) 0.66268(14) 0.1483(5) Uani 1 1 d . U . . .
Cu3 Cu 0.56308(8) 0.44175(6) 0.56223(11) 0.1369(4) Uani 1 1 d . U . . .
Cu4 Cu 0.96502(6) 0.51363(5) 0.85844(8) 0.0962(3) Uani 1 1 d . U . . .
Cu5 Cu 0.88731(7) 0.51016(5) 1.00755(7) 0.0982(3) Uani 1 1 d . U . . .
Cu6 Cu 0.89965(7) 0.40144(5) 0.90231(8) 0.1040(3) Uani 1 1 d . U . . .
S1 S 0.6142(2) 0.3840(2) 0.9375(3) 0.1979(13) Uani 1 1 d . U . . .
S2 S 0.8296(3) 0.38576(16) 0.5108(2) 0.1732(10) Uani 1 1 d . U . . .
S3 S 0.79150(17) 0.71194(9) 0.8020(2) 0.1646(13) Uani 1 1 d . U . . .
N1 N 0.6209(5) 0.6211(3) 0.5806(6) 0.1325(8) Uani 1 1 d . U . . .
N2 N 0.5887(4) 0.6177(4) 0.6425(8) 0.1475(8) Uani 1 1 d . U . . .
N3 N 0.5175(5) 0.4878(4) 0.6950(8) 0.1540(8) Uani 1 1 d . U . . .
N4 N 0.5243(4) 0.4396(4) 0.6521(8) 0.1490(7) Uani 1 1 d . U . . .
N5 N 0.6131(6) 0.4425(3) 0.4805(5) 0.1461(6) Uani 1 1 d . U . . .
N6 N 0.6386(6) 0.4913(3) 0.4639(5) 0.1522(7) Uani 1 1 d . U . . .
N7 N 0.9516(3) 0.5781(3) 0.9128(4) 0.0899(7) Uani 1 1 d . U . . .
N8 N 0.9182(4) 0.5767(3) 0.9746(4) 0.0949(7) Uani 1 1 d . U . . .
N9 N 0.8457(4) 0.4453(3) 1.0299(4) 0.1036(6) Uani 1 1 d . U . . .
N10 N 0.8506(4) 0.3992(3) 0.9846(5) 0.1070(6) Uani 1 1 d . U . . .
N11 N 0.9388(4) 0.4035(3) 0.8107(5) 0.1151(7) Uani 1 1 d . U . . .
N12 N 0.9667(4) 0.4499(3) 0.7908(5) 0.1013(7) Uani 1 1 d . U . . .
C99 C 0.4654(10) 0.3858(8) 0.8285(14) 0.2234(8) Uani 1 1 d . U . . .
H99A H 0.429564 0.407276 0.844117 0.268 Uiso 1 1 calc R . . . .
H99B H 0.440674 0.352976 0.797071 0.268 Uiso 1 1 calc R . . . .
C1 C 0.7667(12) 0.6753(10) 0.5454(15) 0.279(8) Uani 1 1 d . U . . .
H1A H 0.778205 0.636739 0.554322 0.418 Uiso 1 1 calc GR . . . .
H1B H 0.792046 0.695070 0.600711 0.418 Uiso 1 1 calc GR . . . .
H1C H 0.781594 0.689167 0.497270 0.418 Uiso 1 1 calc GR . . . .
C1A C 0.4900(19) 0.5110(15) 0.832(2) 0.1961(8) Uani 0.5 1 d D U P A 2
H1AA H 0.452754 0.538247 0.802892 0.235 Uiso 0.5 1 calc R . P A 2
H1AB H 0.471544 0.488621 0.870880 0.235 Uiso 0.5 1 calc R . P A 2
C1B C 0.5527(17) 0.5393(16) 0.889(2) 0.1960(19) Uani 0.5 1 d D U P A 2
H1BA H 0.542910 0.554991 0.940115 0.294 Uiso 0.5 1 calc GR . P A 2
H1BB H 0.564974 0.568224 0.855383 0.294 Uiso 0.5 1 calc GR . P A 2
H1BC H 0.592981 0.513948 0.911400 0.294 Uiso 0.5 1 calc GR . P A 2
C2 C 0.6900(10) 0.6828(5) 0.5216(11) 0.1899(11) Uani 1 1 d . U . . .
H2A H 0.679974 0.721269 0.504270 0.228 Uiso 1 1 calc R . . . .
H2B H 0.666669 0.661234 0.466798 0.228 Uiso 1 1 calc R . . . .
C3 C 0.6524(7) 0.6706(4) 0.5818(7) 0.1320(7) Uani 1 1 d . U . . .
C4 C 0.6400(5) 0.7010(4) 0.6456(7) 0.1213(7) Uani 1 1 d . U . . .
C5 C 0.5994(7) 0.6692(4) 0.6867(8) 0.1388(6) Uani 1 1 d D U . . .
C6 C 0.5563(12) 0.6893(12) 0.7331(14) 0.1527(9) Uani 0.5 1 d D U P B 1
H6A H 0.513000 0.666640 0.722297 0.183 Uiso 0.5 1 calc R . P B 1
H6B H 0.541535 0.727158 0.716241 0.183 Uiso 0.5 1 calc R . P B 1
C6A C 0.5776(16) 0.6699(13) 0.7646(14) 0.1648(8) Uani 0.5 1 d D U P B 2
H6AA H 0.562896 0.707862 0.768172 0.198 Uiso 0.5 1 calc R . P B 2
H6AB H 0.532648 0.648597 0.745715 0.198 Uiso 0.5 1 calc R . P B 2
C7 C 0.6040(14) 0.6854(11) 0.8237(16) 0.1588(16) Uani 0.5 1 d D U P B 1
H7A H 0.645747 0.663537 0.826490 0.238 Uiso 0.5 1 calc GR . P B 1
H7B H 0.579177 0.668346 0.859837 0.238 Uiso 0.5 1 calc GR . P B 1
H7C H 0.619858 0.721734 0.846874 0.238 Uiso 0.5 1 calc GR . P B 1
C7A C 0.6130(16) 0.6549(12) 0.8541(16) 0.1654(18) Uani 0.5 1 d D U P B 2
H7AA H 0.664920 0.656034 0.868009 0.248 Uiso 0.5 1 calc GR . P B 2
H7AB H 0.598659 0.618096 0.863433 0.248 Uiso 0.5 1 calc GR . P B 2
H7AC H 0.599952 0.680008 0.893226 0.248 Uiso 0.5 1 calc GR . P B 2
C8 C 0.6653(5) 0.7595(4) 0.6766(7) 0.1198(8) Uani 1 1 d . U . . .
H8A H 0.666937 0.780051 0.624235 0.144 Uiso 1 1 calc R . . . .
H8B H 0.628668 0.776830 0.696384 0.144 Uiso 1 1 calc R . . . .
C9 C 0.7380(5) 0.7653(3) 0.7516(6) 0.1144(18) Uani 1 1 d . U . . .
C10 C 0.7670(6) 0.8107(4) 0.7865(8) 0.141(2) Uani 1 1 d . U . . .
H10 H 0.745872 0.845104 0.767992 0.170 Uiso 1 1 calc R . . . .
C11 C 0.8355(6) 0.8025(4) 0.8571(8) 0.148(3) Uani 1 1 d . U . . .
H11 H 0.863595 0.831650 0.889880 0.178 Uiso 1 1 calc R . . . .
C12 C 0.8569(5) 0.7504(3) 0.8732(6) 0.1033(17) Uani 1 1 d . U . . .
C13 C 0.9257(5) 0.7276(4) 0.9433(7) 0.1287(11) Uani 1 1 d . U . . .
H13A H 0.967651 0.742701 0.931842 0.154 Uiso 1 1 calc R . . . .
H13B H 0.928364 0.740087 1.003178 0.154 Uiso 1 1 calc R . . . .
C14 C 0.9311(5) 0.6656(3) 0.9446(6) 0.1034(8) Uani 1 1 d . U . . .
C15 C 0.9065(5) 0.6286(3) 0.9948(6) 0.1085(7) Uani 1 1 d . U . . .
C16 C 0.8740(7) 0.6397(5) 1.0679(9) 0.1565(10) Uani 1 1 d D U . . .
H16A H 0.887290 0.609678 1.111808 0.188 Uiso 1 1 calc R . . . .
H16B H 0.894940 0.673403 1.099912 0.188 Uiso 1 1 calc R . . . .
C17 C 0.7985(9) 0.6446(8) 1.0328(14) 0.246(7) Uani 1 1 d D U . . .
H17A H 0.777236 0.610320 1.005349 0.369 Uiso 1 1 calc GR . . . .
H17B H 0.784908 0.673354 0.987708 0.369 Uiso 1 1 calc GR . . . .
H17C H 0.780946 0.653680 1.081122 0.369 Uiso 1 1 calc GR . . . .
C18 C 0.9599(5) 0.6314(3) 0.8956(6) 0.1022(8) Uani 1 1 d . U . . .
C19 C 0.9979(7) 0.6473(5) 0.8317(8) 0.1426(11) Uani 1 1 d . U . . .
H19A H 1.035403 0.620139 0.835763 0.171 Uiso 1 1 calc R . . . .
H19B H 1.021863 0.682628 0.850505 0.171 Uiso 1 1 calc R . . . .
C20 C 0.9473(10) 0.6514(7) 0.7350(9) 0.208(6) Uani 1 1 d . U . . .
H20A H 0.975387 0.653085 0.695639 0.312 Uiso 1 1 calc GR . . . .
H20B H 0.918088 0.684181 0.727281 0.312 Uiso 1 1 calc GR . . . .
H20C H 0.915976 0.619594 0.719787 0.312 Uiso 1 1 calc GR . . . .
C21 C 0.6667(9) 0.3145(6) 0.5279(14) 0.241(5) Uani 1 1 d . U . . .
H21A H 0.715351 0.325833 0.534393 0.362 Uiso 1 1 calc GR . . . .
H21B H 0.662135 0.275262 0.518346 0.362 Uiso 1 1 calc GR . . . .
H21C H 0.657146 0.323745 0.582168 0.362 Uiso 1 1 calc GR . . . .
C22 C 0.6137(9) 0.3428(4) 0.4494(9) 0.1807(16) Uani 1 1 d . U . . .
H22A H 0.566100 0.342928 0.455950 0.217 Uiso 1 1 calc R . . . .
H22B H 0.609150 0.322833 0.394056 0.217 Uiso 1 1 calc R . . . .
C23 C 0.6365(8) 0.4012(4) 0.4414(6) 0.1515(7) Uani 1 1 d . U . . .
C24 C 0.6789(10) 0.4241(5) 0.3950(7) 0.1814(7) Uani 1 1 d . U . . .
C25 C 0.6769(9) 0.4802(5) 0.4097(7) 0.1725(7) Uani 1 1 d . U . . .
C26 C 0.7081(12) 0.5256(6) 0.3676(10) 0.2158(11) Uani 1 1 d . U . . .
H26A H 0.706237 0.514405 0.307482 0.259 Uiso 1 1 calc R . . . .
H26B H 0.678824 0.558840 0.361072 0.259 Uiso 1 1 calc R . . . .
C27 C 0.7783(11) 0.5364(7) 0.4211(13) 0.237(5) Uani 1 1 d . U . . .
H27A H 0.808486 0.505145 0.420566 0.355 Uiso 1 1 calc GR . . . .
H27B H 0.780773 0.543282 0.482437 0.355 Uiso 1 1 calc GR . . . .
H27C H 0.795503 0.568239 0.398265 0.355 Uiso 1 1 calc GR . . . .
C28 C 0.7149(12) 0.3938(6) 0.3423(8) 0.2117(10) Uani 1 1 d . U . . .
H28A H 0.711301 0.415122 0.288486 0.254 Uiso 1 1 calc R . . . .
H28B H 0.689419 0.359179 0.322156 0.254 Uiso 1 1 calc R . . . .
C29 C 0.7923(11) 0.3823(4) 0.3939(8) 0.1765(18) Uani 1 1 d . U . . .
C30 C 0.8499(14) 0.3658(7) 0.3671(12) 0.240(4) Uani 1 1 d . U . . .
H30 H 0.843707 0.360550 0.306064 0.288 Uiso 1 1 calc R . . . .
C31 C 0.9140(12) 0.3580(6) 0.4328(12) 0.214(3) Uani 1 1 d . U . . .
H31 H 0.956066 0.347602 0.421922 0.257 Uiso 1 1 calc R . . . .
C32 C 0.9124(10) 0.3663(5) 0.5131(10) 0.176(3) Uani 1 1 d . U . . .
C33 C 0.9730(8) 0.3638(5) 0.5973(10) 0.1714(9) Uani 1 1 d . U . . .
H33A H 1.014105 0.381835 0.587938 0.206 Uiso 1 1 calc R . . . .
H33B H 0.986033 0.325184 0.609744 0.206 Uiso 1 1 calc R . . . .
C34 C 0.9650(7) 0.3894(4) 0.6863(8) 0.1365(11) Uani 1 1 d . U . . .
C35 C 0.9865(6) 0.4432(4) 0.7167(8) 0.1233(10) Uani 1 1 d . U . . .
C36 C 0.9377(7) 0.3649(4) 0.7452(9) 0.1362(9) Uani 1 1 d D U . . .
C37 C 1.0176(8) 0.4876(5) 0.6786(9) 0.1517(14) Uani 1 1 d . U . . .
H37A H 1.056040 0.471942 0.660335 0.182 Uiso 1 1 calc R . . . .
H37B H 1.040465 0.514007 0.726828 0.182 Uiso 1 1 calc R . . . .
C38 C 0.9671(11) 0.5177(8) 0.6006(12) 0.244(5) Uani 1 1 d . U . . .
H38A H 0.992108 0.528353 0.560324 0.365 Uiso 1 1 calc GR . . . .
H38B H 0.949710 0.550120 0.621828 0.365 Uiso 1 1 calc GR . . . .
H38C H 0.926339 0.494405 0.568477 0.365 Uiso 1 1 calc GR . . . .
C39 C 0.8966(10) 0.3136(6) 0.7247(12) 0.1100(8) Uani 0.5 1 d D U P C 1
H39A H 0.893126 0.299834 0.665177 0.132 Uiso 0.5 1 calc R . P C 1
H39B H 0.847489 0.319112 0.725093 0.132 Uiso 0.5 1 calc R . P C 1
C39A C 0.8634(9) 0.2841(8) 0.7248(12) 0.1126(17) Uani 0.5 1 d D U P C 2
H39C H 0.857509 0.284840 0.661382 0.169 Uiso 0.5 1 calc GR . P C 2
H39D H 0.823642 0.303587 0.733664 0.169 Uiso 0.5 1 calc GR . P C 2
H39E H 0.863629 0.246476 0.744316 0.169 Uiso 0.5 1 calc GR . P C 2
C40 C 0.9372(10) 0.2750(8) 0.7961(12) 0.1158(18) Uani 0.5 1 d D U P C 1
H40A H 0.983033 0.266302 0.789677 0.174 Uiso 0.5 1 calc GR . P C 1
H40B H 0.909113 0.241817 0.791047 0.174 Uiso 0.5 1 calc GR . P C 1
H40C H 0.946039 0.291543 0.854756 0.174 Uiso 0.5 1 calc GR . P C 1
C40A C 0.9301(9) 0.3095(6) 0.7763(13) 0.1073(8) Uani 0.5 1 d D U P C 2
H40D H 0.970167 0.286901 0.773319 0.129 Uiso 0.5 1 calc R . P C 2
H40E H 0.933741 0.311249 0.839577 0.129 Uiso 0.5 1 calc R . P C 2
C41 C 0.5100(17) 0.5222(15) 0.8954(18) 0.1880(18) Uani 0.5 1 d D U P A 1
H41A H 0.527939 0.558667 0.915059 0.282 Uiso 0.5 1 calc GR . P A 1
H41B H 0.550501 0.497027 0.909339 0.282 Uiso 0.5 1 calc GR . P A 1
H41C H 0.477875 0.510692 0.926269 0.282 Uiso 0.5 1 calc GR . P A 1
C42 C 0.4711(19) 0.5225(13) 0.7997(18) 0.1843(9) Uani 0.5 1 d D U P A 1
H42A H 0.479839 0.556706 0.773087 0.221 Uiso 0.5 1 calc R . P A 1
H42B H 0.418973 0.518841 0.786880 0.221 Uiso 0.5 1 calc R . P A 1
C43 C 0.4982(11) 0.4754(7) 0.7619(12) 0.2058(10) Uani 1 1 d D U . . .
C44 C 0.4872(7) 0.4184(7) 0.7633(13) 0.1810(12) Uani 1 1 d . U . . .
C45 C 0.5030(6) 0.3976(6) 0.6948(11) 0.1649(9) Uani 1 1 d . U . . .
C46 C 0.5022(7) 0.3389(5) 0.6585(12) 0.1864(15) Uani 1 1 d . U . . .
H46A H 0.458988 0.319890 0.660178 0.224 Uiso 1 1 calc R . . . .
H46B H 0.498840 0.340797 0.595315 0.224 Uiso 1 1 calc R . . . .
C47 C 0.5697(8) 0.3056(6) 0.7124(10) 0.193(5) Uani 1 1 d . U . . .
H47A H 0.559139 0.266901 0.702636 0.289 Uiso 1 1 calc GR . . . .
H47B H 0.583255 0.313845 0.776137 0.289 Uiso 1 1 calc GR . . . .
H47C H 0.609386 0.315028 0.692416 0.289 Uiso 1 1 calc GR . . . .
C48 C 0.5207(8) 0.3685(6) 0.9123(11) 0.1628(17) Uani 1 1 d . U . . .
C50 C 0.5228(10) 0.3385(8) 0.9851(14) 0.217(2) Uani 1 1 d . U . . .
H50 H 0.480227 0.322532 0.987429 0.260 Uiso 1 1 calc R . . . .
C51 C 0.5858(9) 0.3316(7) 1.0541(12) 0.193(2) Uani 1 1 d . U . . .
H51 H 0.589539 0.314401 1.108632 0.231 Uiso 1 1 calc R . . . .
C52 C 0.6442(8) 0.3524(5) 1.0366(9) 0.1502(19) Uani 1 1 d . U . . .
C53 C 0.7216(8) 0.3498(6) 1.0944(9) 0.1718(8) Uani 1 1 d . U . . .
H53A H 0.735620 0.311167 1.102973 0.206 Uiso 1 1 calc R . . . .
H53B H 0.726438 0.364532 1.153832 0.206 Uiso 1 1 calc R . . . .
C54 C 0.7764(6) 0.3799(4) 1.0612(7) 0.1311(7) Uani 1 1 d . U . . .
C55 C 0.8122(7) 0.3579(4) 1.0060(7) 0.1277(7) Uani 1 1 d . U . . .
C56 C 0.8166(9) 0.2982(5) 0.9718(9) 0.1790(17) Uani 1 1 d . U . . .
H56A H 0.864996 0.292557 0.969203 0.215 Uiso 1 1 calc R . . . .
H56B H 0.810789 0.272348 1.016032 0.215 Uiso 1 1 calc R . . . .
C57 C 0.7640(13) 0.2855(8) 0.8853(13) 0.296(7) Uani 1 1 d . U . . .
H57A H 0.768597 0.247468 0.871106 0.444 Uiso 1 1 calc GR . . . .
H57B H 0.771924 0.308580 0.839772 0.444 Uiso 1 1 calc GR . . . .
H57C H 0.715765 0.292035 0.886200 0.444 Uiso 1 1 calc GR . . . .
C58 C 0.7989(6) 0.4351(3) 1.0793(6) 0.1119(6) Uani 1 1 d D U . . .
C59 C 0.8000(10) 0.4732(9) 1.1488(13) 0.1191(8) Uani 0.5 1 d D U P D 1
H59A H 0.809676 0.455513 1.207371 0.143 Uiso 0.5 1 calc R . P D 1
H59B H 0.834426 0.503181 1.154809 0.143 Uiso 0.5 1 calc R . P D 1
C59A C 0.7752(12) 0.4818(8) 1.1211(14) 0.1252(8) Uani 0.5 1 d D U P D 2
H59C H 0.763438 0.465938 1.171001 0.150 Uiso 0.5 1 calc R . P D 2
H59D H 0.819142 0.503632 1.149267 0.150 Uiso 0.5 1 calc R . P D 2
C60 C 0.7263(10) 0.4905(9) 1.1081(15) 0.1272(17) Uani 0.5 1 d D U P D 1
H60A H 0.720509 0.526225 1.131131 0.191 Uiso 0.5 1 calc GR . P D 1
H60B H 0.694927 0.464447 1.122552 0.191 Uiso 0.5 1 calc GR . P D 1
H60C H 0.713545 0.492388 1.043193 0.191 Uiso 0.5 1 calc GR . P D 1
C60A C 0.7189(11) 0.5213(9) 1.0807(17) 0.1343(19) Uani 0.5 1 d D U P D 2
H60D H 0.673062 0.502446 1.052926 0.201 Uiso 0.5 1 calc GR . P D 2
H60E H 0.730263 0.541912 1.035202 0.201 Uiso 0.5 1 calc GR . P D 2
H60F H 0.715297 0.545954 1.126878 0.201 Uiso 0.5 1 calc GR . P D 2
F3 F 0.7252(17) 0.3880(13) 0.720(2) 0.216(5) Uani 0.3333 1 d . U P E 4
F6 F 0.817(2) 0.5522(16) 0.664(3) 0.270(5) Uani 0.3333 1 d . U P F 4
F7 F 0.708(3) 0.5449(19) 0.872(3) 0.318(5) Uani 0.3333 1 d . U P G 4
C63 C 0.7857(12) 0.5031(19) 0.6913(14) 0.1038(7) Uani 0.3333 1 d . U P H 1
H63 H 0.809749 0.508052 0.650173 0.125 Uiso 0.3333 1 calc R . P H 1
C49 C 0.7751(15) 0.5478(9) 0.741(2) 0.1038(7) Uani 0.3333 1 d G U P H 1
H49 H 0.792117 0.582640 0.733000 0.125 Uiso 0.3333 1 calc R . P H 1
C61 C 0.7392(17) 0.5405(12) 0.8024(18) 0.1038(7) Uani 0.3333 1 d G U P H 1
H61 H 0.732087 0.570405 0.835592 0.125 Uiso 0.3333 1 calc R . P H 1
C62 C 0.7138(12) 0.4885(19) 0.8142(15) 0.1038(7) Uani 0.3333 1 d G U P H 1
H62 H 0.689690 0.483581 0.855359 0.125 Uiso 0.3333 1 calc R . P H 1
C64 C 0.7243(15) 0.4438(8) 0.765(3) 0.1038(7) Uani 0.3333 1 d G U P H 1
H64 H 0.707322 0.408993 0.772534 0.125 Uiso 0.3333 1 calc R . P H 1
C65 C 0.7603(16) 0.4511(13) 0.703(2) 0.1038(7) Uani 0.3333 1 d G U P H 1
H65 H 0.767351 0.421227 0.669940 0.125 Uiso 0.3333 1 calc R . P H 1
C63A C 0.7879(11) 0.5314(14) 0.7078(19) 0.0978(7) Uani 0.3333 1 d . U P I 2
H63A H 0.813948 0.553279 0.681164 0.117 Uiso 0.3333 1 calc R . P I 2
C49A C 0.7572(14) 0.5547(6) 0.767(2) 0.0978(7) Uani 0.3333 1 d G U P I 2
H49A H 0.762767 0.592313 0.779901 0.117 Uiso 0.3333 1 calc R . P I 2
C61A C 0.7183(12) 0.5220(13) 0.8067(13) 0.0978(7) Uani 0.3333 1 d G U P I 2
H61A H 0.697745 0.537631 0.846271 0.117 Uiso 0.3333 1 calc R . P I 2
C62A C 0.7100(12) 0.4658(11) 0.7873(17) 0.0978(7) Uani 0.3333 1 d G U P I 2
H62A H 0.683905 0.443915 0.813906 0.117 Uiso 0.3333 1 calc R . P I 2
C64A C 0.7406(16) 0.4424(7) 0.728(2) 0.0978(7) Uani 0.3333 1 d G U P I 2
H64A H 0.735085 0.404880 0.715172 0.117 Uiso 0.3333 1 calc R . P I 2
C65A C 0.7796(14) 0.4752(15) 0.6884(15) 0.0978(7) Uani 0.3333 1 d G U P I 2
H65A H 0.800107 0.459560 0.648800 0.117 Uiso 0.3333 1 calc R . P I 2
C63B C 0.7582(17) 0.4688(14) 0.6791(18) 0.1345(7) Uani 0.3333 1 d . U P J 3
H63B H 0.765634 0.454153 0.628201 0.161 Uiso 0.3333 1 calc R . P J 3
C49B C 0.7717(17) 0.5244(13) 0.700(2) 0.1345(7) Uani 0.3333 1 d G U P J 3
C61B C 0.7606(19) 0.5462(10) 0.776(2) 0.1345(7) Uani 0.3333 1 d G U P J 3
H61B H 0.769648 0.583467 0.790564 0.161 Uiso 0.3333 1 calc R . P J 3
C62B C 0.7361(17) 0.5124(16) 0.8314(17) 0.1345(7) Uani 0.3333 1 d G U P J 3
C64B C 0.7227(17) 0.4568(15) 0.810(2) 0.1345(7) Uani 0.3333 1 d G U P J 3
H64B H 0.706301 0.434202 0.846957 0.161 Uiso 0.3333 1 calc R . P J 3
C65B C 0.7337(19) 0.4350(9) 0.734(2) 0.1345(7) Uani 0.3333 1 d G U P J 3


_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 1.890(8) . ?
Cu1 N6 1.831(9) . ?
Cu2 N2 1.810(10) . ?
Cu2 N3 1.844(11) . ?
Cu3 N4 1.821(12) . ?
Cu3 N5 1.866(11) . ?
Cu4 Cu5 2.9623(17) 3_767 ?
Cu4 N7 1.840(7) . ?
Cu4 N12 1.880(7) . ?
Cu5 N8 1.857(6) . ?
Cu5 N9 1.857(7) . ?
Cu6 N10 1.860(8) . ?
Cu6 N11 1.852(8) . ?
S1 C48 1.767(13) . ?
S1 C52 1.643(14) . ?
S2 C29 1.719(13) . ?
S2 C32 1.673(16) . ?
S3 C9 1.673(9) . ?
S3 C12 1.653(8) . ?
N1 N2 1.331(13) . ?
N1 C3 1.345(13) . ?
N2 C5 1.406(12) . ?
N3 N4 1.377(12) . ?
N3 C43 1.270(19) . ?
N4 C45 1.361(17) . ?
N5 N6 1.344(12) . ?
N5 C23 1.335(13) . ?
N6 C25 1.343(18) . ?
N7 N8 1.346(9) . ?
N7 C18 1.341(9) . ?
N8 C15 1.336(10) . ?
N9 N10 1.343(9) . ?
N9 C58 1.414(11) . ?
N10 C55 1.362(11) . ?
N11 N12 1.332(9) . ?
N11 C36 1.384(12) . ?
N12 C35 1.357(12) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C44 1.47(2) . ?
C99 C48 1.44(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.42(2) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.413(19) . ?
C1A C43 1.454(18) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.417(17) . ?
C3 C4 1.332(13) . ?
C4 C5 1.413(15) . ?
C4 C8 1.521(12) . ?
C5 C6 1.382(17) . ?
C5 C6A 1.429(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.399(18) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.375(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.496(12) . ?
C9 C10 1.268(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.417(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.323(12) . ?
C12 C13 1.509(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.503(12) . ?
C14 C15 1.385(12) . ?
C14 C18 1.378(12) . ?
C15 C16 1.518(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.386(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.491(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.491(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.468(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.500(16) . ?
C23 C24 1.40(2) . ?
C24 C25 1.380(15) . ?
C24 C28 1.46(2) . ?
C25 C26 1.52(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.36(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.47(2) . ?
C29 C30 1.39(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.32(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.287(16) . ?
C32 C33 1.43(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.584(16) . ?
C34 C35 1.399(13) . ?
C34 C36 1.356(14) . ?
C35 C37 1.462(14) . ?
C36 C39 1.452(15) . ?
C36 C40A 1.452(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.47(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.459(16) . ?
C39A H39C 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A C40A 1.408(16) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40A H40D 0.9700 . ?
C40A H40E 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.421(18) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.466(18) . ?
C43 C44 1.40(2) . ?
C44 C45 1.32(2) . ?
C45 C46 1.530(18) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.521(17) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C50 1.34(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.33(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.360(15) . ?
C52 C53 1.463(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.531(15) . ?
C54 C55 1.397(14) . ?
C54 C58 1.403(13) . ?
C55 C56 1.555(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.41(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.423(16) . ?
C58 C59A 1.463(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.415(17) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C59A C60A 1.425(17) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C63 H63 0.9300 . ?
C63 C49 1.3900 . ?
C63 C65 1.3900 . ?
C49 H49 0.9300 . ?
C49 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C63A H63A 0.9300 . ?
C63A C49A 1.3900 . ?
C63A C65A 1.3900 . ?
C49A H49A 0.9300 . ?
C49A C61A 1.3900 . ?
C61A H61A 0.9300 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C64A 1.3900 . ?
C64A H64A 0.9300 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9300 . ?
C63B H63B 0.9300 . ?
C63B C49B 1.3900 . ?
C63B C65B 1.3900 . ?
C49B C61B 1.3900 . ?
C61B H61B 0.9300 . ?
C61B C62B 1.3900 . ?
C62B C64B 1.3900 . ?
C64B H64B 0.9300 . ?
C64B C65B 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
N6 Cu1 N1 173.1(4) . . ?
N2 Cu2 N3 174.1(5) . . ?
N4 Cu3 N5 173.5(4) . . ?
N7 Cu4 Cu5 95.69(18) . 3_767 ?
N7 Cu4 N12 172.4(3) . . ?
N12 Cu4 Cu5 91.9(2) . 3_767 ?
N8 Cu5 Cu4 92.0(2) . 3_767 ?
N9 Cu5 Cu4 94.8(2) . 3_767 ?
N9 Cu5 N8 173.2(3) . . ?
N11 Cu6 N10 173.9(3) . . ?
C52 S1 C48 96.1(7) . . ?
C32 S2 C29 92.9(8) . . ?
C12 S3 C9 95.0(4) . . ?
N2 N1 Cu1 117.0(7) . . ?
N2 N1 C3 112.1(8) . . ?
C3 N1 Cu1 130.5(9) . . ?
N1 N2 Cu2 121.1(7) . . ?
N1 N2 C5 106.2(9) . . ?
C5 N2 Cu2 132.4(10) . . ?
N4 N3 Cu2 119.7(10) . . ?
C43 N3 Cu2 131.3(11) . . ?
C43 N3 N4 108.1(12) . . ?
N3 N4 Cu3 119.4(9) . . ?
C45 N4 Cu3 133.3(10) . . ?
C45 N4 N3 107.0(12) . . ?
N6 N5 Cu3 117.5(7) . . ?
C23 N5 Cu3 131.0(9) . . ?
C23 N5 N6 111.0(11) . . ?
N5 N6 Cu1 122.6(9) . . ?
C25 N6 Cu1 131.4(9) . . ?
C25 N6 N5 105.9(9) . . ?
N8 N7 Cu4 119.8(4) . . ?
C18 N7 Cu4 132.5(6) . . ?
C18 N7 N8 107.0(7) . . ?
N7 N8 Cu5 120.6(5) . . ?
C15 N8 Cu5 130.7(6) . . ?
C15 N8 N7 108.3(6) . . ?
N10 N9 Cu5 119.0(6) . . ?
N10 N9 C58 108.9(6) . . ?
C58 N9 Cu5 131.5(6) . . ?
N9 N10 Cu6 119.5(5) . . ?
N9 N10 C55 109.4(8) . . ?
C55 N10 Cu6 130.9(7) . . ?
N12 N11 Cu6 121.4(6) . . ?
N12 N11 C36 107.2(7) . . ?
C36 N11 Cu6 130.9(6) . . ?
N11 N12 Cu4 118.0(6) . . ?
N11 N12 C35 111.3(7) . . ?
C35 N12 Cu4 130.4(6) . . ?
H99A C99 H99B 107.0 . . ?
C44 C99 H99A 107.6 . . ?
C44 C99 H99B 107.6 . . ?
C48 C99 H99A 107.6 . . ?
C48 C99 H99B 107.6 . . ?
C48 C99 C44 119.0(14) . . ?
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 . . ?
H1AA C1A H1AB 107.2 . . ?
C1B C1A H1AA 107.9 . . ?
C1B C1A H1AB 107.9 . . ?
C1B C1A C43 118(3) . . ?
C43 C1A H1AA 107.9 . . ?
C43 C1A H1AB 107.9 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1 C2 H2A 106.6 . . ?
C1 C2 H2B 106.6 . . ?
H2A C2 H2B 106.5 . . ?
C3 C2 C1 123.0(17) . . ?
C3 C2 H2A 106.6 . . ?
C3 C2 H2B 106.6 . . ?
N1 C3 C2 121.3(10) . . ?
C4 C3 N1 107.4(12) . . ?
C4 C3 C2 131.3(11) . . ?
C3 C4 C5 108.7(10) . . ?
C3 C4 C8 129.0(11) . . ?
C5 C4 C8 122.2(10) . . ?
N2 C5 C4 105.6(10) . . ?
N2 C5 C6A 113.2(16) . . ?
C4 C5 C6A 140.2(16) . . ?
C6 C5 N2 124.0(17) . . ?
C6 C5 C4 126.4(15) . . ?
C5 C6 H6A 111.5 . . ?
C5 C6 H6B 111.5 . . ?
C5 C6 C7 101.5(19) . . ?
H6A C6 H6B 109.3 . . ?
C7 C6 H6A 111.5 . . ?
C7 C6 H6B 111.5 . . ?
C5 C6A H6AA 104.1 . . ?
C5 C6A H6AB 104.1 . . ?
H6AA C6A H6AB 105.5 . . ?
C7A C6A C5 132(2) . . ?
C7A C6A H6AA 104.1 . . ?
C7A C6A H6AB 104.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4 C8 H8A 108.1 . . ?
C4 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C4 116.7(7) . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C8 C9 S3 124.0(6) . . ?
C10 C9 S3 110.9(8) . . ?
C10 C9 C8 125.1(9) . . ?
C9 C10 H10 124.2 . . ?
C9 C10 C11 111.7(9) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 122.3 . . ?
C12 C11 C10 115.4(8) . . ?
C12 C11 H11 122.3 . . ?
C11 C12 S3 107.0(7) . . ?
C11 C12 C13 128.8(8) . . ?
C13 C12 S3 124.1(6) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.5(7) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C15 C14 C13 128.0(9) . . ?
C18 C14 C13 129.3(9) . . ?
C18 C14 C15 102.7(8) . . ?
N8 C15 C14 110.6(8) . . ?
N8 C15 C16 119.7(8) . . ?
C14 C15 C16 129.6(9) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.7(13) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C18 C14 111.4(8) . . ?
N7 C18 C19 120.5(9) . . ?
C14 C18 C19 128.1(8) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 113.1(10) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.6(12) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N5 C23 C22 120.4(13) . . ?
N5 C23 C24 107.7(10) . . ?
C24 C23 C22 131.8(12) . . ?
C23 C24 C28 126.1(12) . . ?
C25 C24 C23 104.4(13) . . ?
C25 C24 C28 129.5(16) . . ?
N6 C25 C24 110.9(13) . . ?
N6 C25 C26 121.9(12) . . ?
C24 C25 C26 127.1(15) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 110.1(15) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 108.9 . . ?
C24 C28 H28B 108.9 . . ?
C24 C28 C29 113.2(11) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 S2 122.9(10) . . ?
C30 C29 S2 104.7(15) . . ?
C30 C29 C28 132.4(13) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 C29 116.7(13) . . ?
C31 C30 H30 121.6 . . ?
C30 C31 H31 123.4 . . ?
C32 C31 C30 113.3(17) . . ?
C32 C31 H31 123.4 . . ?
C31 C32 S2 112.4(16) . . ?
C31 C32 C33 126.8(17) . . ?
C33 C32 S2 120.7(8) . . ?
C32 C33 H33A 107.5 . . ?
C32 C33 H33B 107.5 . . ?
C32 C33 C34 119.3(11) . . ?
H33A C33 H33B 107.0 . . ?
C34 C33 H33A 107.5 . . ?
C34 C33 H33B 107.5 . . ?
C35 C34 C33 123.6(10) . . ?
C36 C34 C33 127.8(10) . . ?
C36 C34 C35 108.6(10) . . ?
N12 C35 C34 105.1(9) . . ?
N12 C35 C37 123.1(9) . . ?
C34 C35 C37 131.5(10) . . ?
N11 C36 C39 127.2(12) . . ?
N11 C36 C40A 110.6(11) . . ?
C34 C36 N11 107.6(9) . . ?
C34 C36 C39 122.9(13) . . ?
C34 C36 C40A 138.2(12) . . ?
C35 C37 H37A 108.1 . . ?
C35 C37 H37B 108.1 . . ?
C35 C37 C38 116.9(13) . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 110.6 . . ?
C36 C39 H39B 110.6 . . ?
C36 C39 C40 105.6(15) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39C C39A H39D 109.5 . . ?
H39C C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C40A C39A H39C 109.5 . . ?
C40A C39A H39D 109.5 . . ?
C40A C39A H39E 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C40A H40D 108.9 . . ?
C36 C40A H40E 108.9 . . ?
C39A C40A C36 113.3(16) . . ?
C39A C40A H40D 108.9 . . ?
C39A C40A H40E 108.9 . . ?
H40D C40A H40E 107.7 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
C41 C42 C43 107(2) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
N3 C43 C1A 129(2) . . ?
N3 C43 C42 114(2) . . ?
N3 C43 C44 109.8(16) . . ?
C44 C43 C1A 121(2) . . ?
C44 C43 C42 133(3) . . ?
C43 C44 C99 128.7(19) . . ?
C45 C44 C99 124.9(18) . . ?
C45 C44 C43 106.4(17) . . ?
N4 C45 C46 118.3(15) . . ?
C44 C45 N4 108.5(14) . . ?
C44 C45 C46 133.2(16) . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 C45 113.2(11) . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
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 . . ?
C99 C48 S1 121.7(12) . . ?
C50 C48 S1 101.9(13) . . ?
C50 C48 C99 136.4(15) . . ?
C48 C50 H50 119.9 . . ?
C51 C50 C48 120.1(14) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 123.5 . . ?
C50 C51 C52 112.9(15) . . ?
C52 C51 H51 123.5 . . ?
C51 C52 S1 108.7(12) . . ?
C51 C52 C53 127.9(14) . . ?
C53 C52 S1 123.4(8) . . ?
C52 C53 H53A 107.9 . . ?
C52 C53 H53B 107.9 . . ?
C52 C53 C54 117.5(11) . . ?
H53A C53 H53B 107.2 . . ?
C54 C53 H53A 107.9 . . ?
C54 C53 H53B 107.9 . . ?
C55 C54 C53 126.4(10) . . ?
C55 C54 C58 107.4(9) . . ?
C58 C54 C53 126.3(11) . . ?
N10 C55 C54 108.2(9) . . ?
N10 C55 C56 119.8(10) . . ?
C54 C55 C56 132.0(9) . . ?
C55 C56 H56A 108.5 . . ?
C55 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C57 C56 C55 114.9(15) . . ?
C57 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N9 C58 C59 117.9(12) . . ?
N9 C58 C59A 118.5(12) . . ?
C54 C58 N9 105.9(8) . . ?
C54 C58 C59 133.8(13) . . ?
C54 C58 C59A 134.5(14) . . ?
C58 C59 H59A 112.5 . . ?
C58 C59 H59B 112.5 . . ?
H59A C59 H59B 110.0 . . ?
C60 C59 C58 96.2(15) . . ?
C60 C59 H59A 112.5 . . ?
C60 C59 H59B 112.5 . . ?
C58 C59A H59C 104.9 . . ?
C58 C59A H59D 104.9 . . ?
H59C C59A H59D 105.8 . . ?
C60A C59A C58 129.5(18) . . ?
C60A C59A H59C 104.9 . . ?
C60A C59A H59D 104.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C49 C63 H63 120.0 . . ?
C49 C63 C65 120.0 . . ?
C65 C63 H63 120.0 . . ?
C63 C49 H49 120.0 . . ?
C61 C49 C63 120.0 . . ?
C61 C49 H49 120.0 . . ?
C49 C61 H61 120.0 . . ?
C62 C61 C49 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C64 120.0 . . ?
C64 C62 H62 120.0 . . ?
C62 C64 H64 120.0 . . ?
C62 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C65 H65 120.0 . . ?
C64 C65 C63 120.0 . . ?
C64 C65 H65 120.0 . . ?
C49A C63A H63A 120.0 . . ?
C49A C63A C65A 120.0 . . ?
C65A C63A H63A 120.0 . . ?
C63A C49A H49A 120.0 . . ?
C63A C49A C61A 120.0 . . ?
C61A C49A H49A 120.0 . . ?
C49A C61A H61A 120.0 . . ?
C49A C61A C62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C64A 120.0 . . ?
C64A C62A H62A 120.0 . . ?
C62A C64A H64A 120.0 . . ?
C65A C64A C62A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C65A H65A 120.0 . . ?
C64A C65A C63A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C49B C63B H63B 120.0 . . ?
C49B C63B C65B 120.0 . . ?
C65B C63B H63B 120.0 . . ?
C63B C49B C61B 120.0 . . ?
C49B C61B H61B 120.0 . . ?
C62B C61B C49B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C61B C62B C64B 120.0 . . ?
C62B C64B H64B 120.0 . . ?
C65B C64B C62B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B C63B 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 N1 N2 Cu2 -0.4(10) . . . . ?
Cu1 N1 N2 C5 174.3(6) . . . . ?
Cu1 N1 C3 C2 7.1(17) . . . . ?
Cu1 N1 C3 C4 -173.2(7) . . . . ?
Cu1 N6 C25 C24 173.2(9) . . . . ?
Cu1 N6 C25 C26 -10(2) . . . . ?
Cu2 N2 C5 C4 173.5(7) . . . . ?
Cu2 N2 C5 C6 -28(2) . . . . ?
Cu2 N2 C5 C6A 2.7(19) . . . . ?
Cu2 N3 N4 Cu3 -1.5(11) . . . . ?
Cu2 N3 N4 C45 174.4(7) . . . . ?
Cu2 N3 C43 C1A 5(3) . . . . ?
Cu2 N3 C43 C42 26(3) . . . . ?
Cu2 N3 C43 C44 -172.3(9) . . . . ?
Cu3 N4 C45 C44 172.1(9) . . . . ?
Cu3 N4 C45 C46 -7.3(16) . . . . ?
Cu3 N5 N6 Cu1 -1.3(11) . . . . ?
Cu3 N5 N6 C25 175.2(8) . . . . ?
Cu3 N5 C23 C22 9.7(16) . . . . ?
Cu3 N5 C23 C24 -172.6(9) . . . . ?
Cu4 Cu5 N8 N7 83.3(5) 3_767 . . . ?
Cu4 Cu5 N8 C15 -105.1(7) 3_767 . . . ?
Cu4 Cu5 N9 N10 -86.0(6) 3_767 . . . ?
Cu4 Cu5 N9 C58 103.8(8) 3_767 . . . ?
Cu4 N7 N8 Cu5 1.3(7) . . . . ?
Cu4 N7 N8 C15 -172.0(5) . . . . ?
Cu4 N7 C18 C14 169.4(5) . . . . ?
Cu4 N7 C18 C19 -11.7(12) . . . . ?
Cu4 N12 C35 C34 -170.2(7) . . . . ?
Cu4 N12 C35 C37 5.2(16) . . . . ?
Cu5 Cu4 N7 N8 -92.2(5) 3_767 . . . ?
Cu5 Cu4 N7 C18 98.3(7) 3_767 . . . ?
Cu5 Cu4 N12 N11 92.0(6) 3_767 . . . ?
Cu5 Cu4 N12 C35 -94.6(8) 3_767 . . . ?
Cu5 N8 C15 C14 -171.2(6) . . . . ?
Cu5 N8 C15 C16 11.7(13) . . . . ?
Cu5 N9 N10 Cu6 0.7(9) . . . . ?
Cu5 N9 N10 C55 -175.6(7) . . . . ?
Cu5 N9 C58 C54 171.3(7) . . . . ?
Cu5 N9 C58 C59 -24.2(15) . . . . ?
Cu5 N9 C58 C59A 1.4(15) . . . . ?
Cu6 N10 C55 C54 -170.7(7) . . . . ?
Cu6 N10 C55 C56 11.6(16) . . . . ?
Cu6 N11 N12 Cu4 -0.2(9) . . . . ?
Cu6 N11 N12 C35 -174.8(7) . . . . ?
Cu6 N11 C36 C34 171.4(8) . . . . ?
Cu6 N11 C36 C39 8.2(19) . . . . ?
Cu6 N11 C36 C40A -26.0(16) . . . . ?
S1 C48 C50 C51 4(2) . . . . ?
S1 C52 C53 C54 2.1(18) . . . . ?
S2 C29 C30 C31 -0.5(19) . . . . ?
S2 C32 C33 C34 -10.7(18) . . . . ?
S3 C9 C10 C11 0.1(15) . . . . ?
S3 C12 C13 C14 -0.2(14) . . . . ?
N1 N2 C5 C4 -0.4(11) . . . . ?
N1 N2 C5 C6 158.1(15) . . . . ?
N1 N2 C5 C6A -171.2(15) . . . . ?
N1 C3 C4 C5 0.4(12) . . . . ?
N1 C3 C4 C8 178.2(9) . . . . ?
N2 N1 C3 C2 179.7(12) . . . . ?
N2 N1 C3 C4 -0.6(12) . . . . ?
N2 C5 C6 C7 109(2) . . . . ?
N2 C5 C6A C7A 85(4) . . . . ?
N3 N4 C45 C44 -2.9(13) . . . . ?
N3 N4 C45 C46 177.6(9) . . . . ?
N3 C43 C44 C99 179.4(15) . . . . ?
N3 C43 C44 C45 2(2) . . . . ?
N4 N3 C43 C1A 174(2) . . . . ?
N4 N3 C43 C42 -165.5(18) . . . . ?
N4 N3 C43 C44 -3.4(19) . . . . ?
N4 C45 C46 C47 99.0(16) . . . . ?
N5 N6 C25 C24 -2.8(14) . . . . ?
N5 N6 C25 C26 173.5(13) . . . . ?
N5 C23 C24 C25 -0.6(14) . . . . ?
N5 C23 C24 C28 -179.7(13) . . . . ?
N6 N5 C23 C22 -178.8(10) . . . . ?
N6 N5 C23 C24 -1.1(13) . . . . ?
N6 C25 C26 C27 94(2) . . . . ?
N7 N8 C15 C14 1.1(10) . . . . ?
N7 N8 C15 C16 -175.9(9) . . . . ?
N7 C18 C19 C20 88.9(13) . . . . ?
N8 N7 C18 C14 -1.1(9) . . . . ?
N8 N7 C18 C19 177.8(8) . . . . ?
N8 C15 C16 C17 -93.1(15) . . . . ?
N9 N10 C55 C54 5.0(12) . . . . ?
N9 N10 C55 C56 -172.7(10) . . . . ?
N9 C58 C59 C60 117.3(14) . . . . ?
N9 C58 C59A C60A 80(3) . . . . ?
N10 N9 C58 C54 0.3(10) . . . . ?
N10 N9 C58 C59 164.9(11) . . . . ?
N10 N9 C58 C59A -169.6(11) . . . . ?
N10 C55 C56 C57 -89.3(18) . . . . ?
N11 N12 C35 C34 3.5(12) . . . . ?
N11 N12 C35 C37 178.9(11) . . . . ?
N11 C36 C39 C40 -77.9(19) . . . . ?
N11 C36 C40A C39A 114.0(16) . . . . ?
N12 N11 C36 C34 -0.4(13) . . . . ?
N12 N11 C36 C39 -163.6(13) . . . . ?
N12 N11 C36 C40A 162.2(10) . . . . ?
N12 C35 C37 C38 -97.4(16) . . . . ?
C99 C44 C45 N4 -176.9(13) . . . . ?
C99 C44 C45 C46 2(3) . . . . ?
C99 C48 C50 C51 -178.2(19) . . . . ?
C1 C2 C3 N1 -93.3(19) . . . . ?
C1 C2 C3 C4 87.0(19) . . . . ?
C1A C43 C44 C99 2(3) . . . . ?
C1A C43 C44 C45 -176(2) . . . . ?
C1B C1A C43 N3 -61(5) . . . . ?
C1B C1A C43 C44 116(4) . . . . ?
C2 C3 C4 C5 -180.0(14) . . . . ?
C2 C3 C4 C8 -2(2) . . . . ?
C3 N1 N2 Cu2 -174.1(7) . . . . ?
C3 N1 N2 C5 0.6(11) . . . . ?
C3 C4 C5 N2 0.0(12) . . . . ?
C3 C4 C5 C6 -157.8(16) . . . . ?
C3 C4 C5 C6A 167(2) . . . . ?
C3 C4 C8 C9 -88.8(14) . . . . ?
C4 C5 C6 C7 -97(2) . . . . ?
C4 C5 C6A C7A -82(4) . . . . ?
C4 C8 C9 S3 -0.2(15) . . . . ?
C4 C8 C9 C10 -179.0(12) . . . . ?
C5 C4 C8 C9 88.7(13) . . . . ?
C8 C4 C5 N2 -178.0(8) . . . . ?
C8 C4 C5 C6 24(2) . . . . ?
C8 C4 C5 C6A -11(3) . . . . ?
C8 C9 C10 C11 179.1(11) . . . . ?
C9 S3 C12 C11 0.8(10) . . . . ?
C9 S3 C12 C13 179.3(9) . . . . ?
C9 C10 C11 C12 0.5(19) . . . . ?
C10 C11 C12 S3 -0.9(15) . . . . ?
C10 C11 C12 C13 -179.4(11) . . . . ?
C11 C12 C13 C14 178.1(11) . . . . ?
C12 S3 C9 C8 -179.5(10) . . . . ?
C12 S3 C9 C10 -0.5(11) . . . . ?
C12 C13 C14 C15 -89.8(12) . . . . ?
C12 C13 C14 C18 88.8(12) . . . . ?
C13 C14 C15 N8 177.2(8) . . . . ?
C13 C14 C15 C16 -6.1(17) . . . . ?
C13 C14 C18 N7 -177.2(8) . . . . ?
C13 C14 C18 C19 4.0(16) . . . . ?
C14 C15 C16 C17 90.5(16) . . . . ?
C14 C18 C19 C20 -92.4(14) . . . . ?
C15 C14 C18 N7 1.7(9) . . . . ?
C15 C14 C18 C19 -177.1(10) . . . . ?
C18 N7 N8 Cu5 173.2(5) . . . . ?
C18 N7 N8 C15 0.0(8) . . . . ?
C18 C14 C15 N8 -1.7(10) . . . . ?
C18 C14 C15 C16 175.0(11) . . . . ?
C21 C22 C23 N5 -92.4(17) . . . . ?
C21 C22 C23 C24 90.5(18) . . . . ?
C22 C23 C24 C25 176.7(12) . . . . ?
C22 C23 C24 C28 -2(2) . . . . ?
C23 N5 N6 Cu1 -174.1(7) . . . . ?
C23 N5 N6 C25 2.4(12) . . . . ?
C23 C24 C25 N6 2.2(16) . . . . ?
C23 C24 C25 C26 -174.0(14) . . . . ?
C23 C24 C28 C29 -96.9(19) . . . . ?
C24 C25 C26 C27 -90(2) . . . . ?
C24 C28 C29 S2 17.6(18) . . . . ?
C24 C28 C29 C30 -164.3(14) . . . . ?
C25 C24 C28 C29 84.3(18) . . . . ?
C28 C24 C25 N6 -178.8(14) . . . . ?
C28 C24 C25 C26 5(3) . . . . ?
C28 C29 C30 C31 -178.9(16) . . . . ?
C29 S2 C32 C31 0.7(11) . . . . ?
C29 S2 C32 C33 176.8(11) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 S2 -1(2) . . . . ?
C30 C31 C32 C33 -176.9(15) . . . . ?
C31 C32 C33 C34 164.8(13) . . . . ?
C32 S2 C29 C28 178.5(12) . . . . ?
C32 S2 C29 C30 -0.1(10) . . . . ?
C32 C33 C34 C35 -94.3(16) . . . . ?
C32 C33 C34 C36 85.9(18) . . . . ?
C33 C34 C35 N12 176.5(11) . . . . ?
C33 C34 C35 C37 2(2) . . . . ?
C33 C34 C36 N11 -177.6(12) . . . . ?
C33 C34 C36 C39 -14(2) . . . . ?
C33 C34 C36 C40A 27(3) . . . . ?
C34 C35 C37 C38 76.7(19) . . . . ?
C34 C36 C39 C40 121.3(16) . . . . ?
C34 C36 C40A C39A -91(2) . . . . ?
C35 C34 C36 N11 2.5(15) . . . . ?
C35 C34 C36 C39 166.7(13) . . . . ?
C35 C34 C36 C40A -152.6(17) . . . . ?
C36 N11 N12 Cu4 172.5(7) . . . . ?
C36 N11 N12 C35 -2.0(11) . . . . ?
C36 C34 C35 N12 -3.7(14) . . . . ?
C36 C34 C35 C37 -178.5(13) . . . . ?
C41 C42 C43 N3 -129(3) . . . . ?
C41 C42 C43 C44 74(4) . . . . ?
C42 C43 C44 C99 -23(4) . . . . ?
C42 C43 C44 C45 159(2) . . . . ?
C43 N3 N4 Cu3 -171.9(11) . . . . ?
C43 N3 N4 C45 4.0(15) . . . . ?
C43 C44 C45 N4 0.9(17) . . . . ?
C43 C44 C45 C46 -179.8(14) . . . . ?
C44 C99 C48 S1 -1(3) . . . . ?
C44 C99 C48 C50 -178.3(19) . . . . ?
C44 C45 C46 C47 -80(2) . . . . ?
C48 S1 C52 C51 -2.1(11) . . . . ?
C48 S1 C52 C53 179.3(12) . . . . ?
C48 C99 C44 C43 -84(3) . . . . ?
C48 C99 C44 C45 93(2) . . . . ?
C48 C50 C51 C52 -7(3) . . . . ?
C50 C51 C52 S1 5(2) . . . . ?
C50 C51 C52 C53 -176.6(16) . . . . ?
C51 C52 C53 C54 -176.2(13) . . . . ?
C52 S1 C48 C99 -179.0(14) . . . . ?
C52 S1 C48 C50 -1.1(12) . . . . ?
C52 C53 C54 C55 -89.4(18) . . . . ?
C52 C53 C54 C58 89.3(15) . . . . ?
C53 C54 C55 N10 174.1(11) . . . . ?
C53 C54 C55 C56 -8(2) . . . . ?
C53 C54 C58 N9 -176.2(11) . . . . ?
C53 C54 C58 C59 23(2) . . . . ?
C53 C54 C58 C59A -9(2) . . . . ?
C54 C55 C56 C57 93.6(19) . . . . ?
C54 C58 C59 C60 -83(2) . . . . ?
C54 C58 C59A C60A -86(3) . . . . ?
C55 C54 C58 N9 2.7(12) . . . . ?
C55 C54 C58 C59 -158.3(14) . . . . ?
C55 C54 C58 C59A 170.2(15) . . . . ?
C58 N9 N10 Cu6 173.0(6) . . . . ?
C58 N9 N10 C55 -3.3(10) . . . . ?
C58 C54 C55 N10 -4.8(13) . . . . ?
C58 C54 C55 C56 172.6(13) . . . . ?
C63 C49 C61 C62 0.0 . . . . ?
C49 C63 C65 C64 0.0 . . . . ?
C49 C61 C62 C64 0.0 . . . . ?
C61 C62 C64 C65 0.0 . . . . ?
C62 C64 C65 C63 0.0 . . . . ?
C65 C63 C49 C61 0.0 . . . . ?
C63A C49A C61A C62A 0.0 . . . . ?
C49A C63A C65A C64A 0.0 . . . . ?
C49A C61A C62A C64A 0.0 . . . . ?
C61A C62A C64A C65A 0.0 . . . . ?
C62A C64A C65A C63A 0.0 . . . . ?
C65A C63A C49A C61A 0.0 . . . . ?
C63B C49B C61B C62B 0.0 . . . . ?
C49B C63B C65B C64B 0.0 . . . . ?
C49B C61B C62B C64B 0.0 . . . . ?
C61B C62B C64B C65B 0.0 . . . . ?
C62B C64B C65B C63B 0.0 . . . . ?
C65B C63B C49B C61B 0.0 . . . . ?


# end Validation Reply Form
_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 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.732
# start Validation Reply Form
_vrf_PLAT084_20200713-zzyphf298k 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: This is due to the weak diffraction. 
;
_vrf_PLAT241_20200713-zzyphf298k 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S3 Check 
RESPONSE: This is due to the disorder of the ligand.
;
_vrf_PLAT260_20200713-zzyphf298k 
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PROBLEM: Large Average Ueq of Residue Including        F7      0.318 Check 
RESPONSE: This is due to the disorder of the guest molecule.
;
_vrf_PLAT341_20200713-zzyphf298k 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01957 Ang.  
RESPONSE: This is due to the weak diffraction. 
;
