# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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. 
# 
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data_test2
_database_code_depnum_ccdc_archive 'CCDC 1970542'
loop_
_audit_author_name
_audit_author_address
'Christian Philouze'
;CNRS
France
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2020-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H72 Cu3 N10 O6, H2 O'
_chemical_formula_sum            'C70 H74 Cu3 N10 O7'
_chemical_formula_weight         1358.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3330 1.3490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.798(3)
_cell_length_b                   15.401(3)
_cell_length_c                   16.328(3)
_cell_angle_alpha                107.44(3)
_cell_angle_beta                 116.00(3)
_cell_angle_gamma                91.19(3)
_cell_volume                     3140.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35660
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.420
_cell_measurement_theta_min      1.444
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.485541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0625 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.4855.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16002
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.420
_diffrn_reflns_theta_min         1.444
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD PIXEL area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'DECTRIS Pilatus_6M_F'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       '2 circles diffractometer'
_diffrn_measurement_device_type  'Maatel Mini-diffractometer (ESRF-EMBL, MD2M)'
_diffrn_measurement_method       oscillation
_diffrn_radiation_collimation    'Toroidal mirror'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.729
_diffrn_source                   synchrotron
_diffrn_source_type              'Undulator u35 u20, ID23-1, ESRF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8807
_reflns_number_total             16002
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'mxCuBE (Gabadinho et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         16002
_refine_ls_number_restraints     818
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.1296
_refine_ls_restrained_S_all      1.346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3859
_refine_ls_wR_factor_ref         0.4096
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C67A-C66
 1.5 with sigma of 0.02
 C68A-C66
 1.5 with sigma of 0.02
 C66-C69A
 1.5 with sigma of 0.02
 C67B-C66
 1.5 with sigma of 0.02
 C68B-C66
 1.5 with sigma of 0.02
 C66-C69B
 1.5 with sigma of 0.02
 C50B-C51B
 1.4 with sigma of 0.02
 C51B-C52B
 1.4 with sigma of 0.02
 C52B-C53B
 1.4 with sigma of 0.02
 C53B-C54B
 1.4 with sigma of 0.02
 N9B-C54B
 1.4 with sigma of 0.02
 C50B-N9B
 1.4 with sigma of 0.02
 C50B-C52B
 2.4 with sigma of 0.02
 C51B-C53B
 2.4 with sigma of 0.02
 C52B-C54B
 2.4 with sigma of 0.02
 C53B-N9B
 2.4 with sigma of 0.02
 C54B-C50B
 2.4 with sigma of 0.02
 N9B-C51B
 2.4 with sigma of 0.02
 C18B-C17B
 1.4 with sigma of 0.02
 C17B-C16B
 1.4 with sigma of 0.02
 N5B-C18B
 2.4 with sigma of 0.02
 C18B-C16B
 2.4 with sigma of 0.02
 N5B-C16B
 2.4 with sigma of 0.02
 C15-C17B
 2.4 with sigma of 0.02
 N5B-C15
 1.4 with sigma of 0.02
 C16B-C15
 1.4 with sigma of 0.02
 C19B-C18B
 1.4 with sigma of 0.02
 C19B-N5B
 1.4 with sigma of 0.02
 C19B-C15
 2.4 with sigma of 0.02
 C19B-C17B
 2.4 with sigma of 0.02
 C45A-C47A
 2.4 with sigma of 0.02
 C46A-C48A
 2.4 with sigma of 0.02
 C47A-C49A
 2.4 with sigma of 0.02
 C48A-N8A
 2.4 with sigma of 0.02
 C49A-C45A
 2.4 with sigma of 0.02
 N8A-C46A
 2.4 with sigma of 0.02
 C45A-C46A
 1.4 with sigma of 0.02
 C46A-C47A
 1.4 with sigma of 0.02
 C47A-C48A
 1.4 with sigma of 0.02
 C48A-C49A
 1.4 with sigma of 0.02
 C49A-N8A
 1.4 with sigma of 0.02
 N8A-C45A
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C66, C69A, C67A, C68A, C68B, C67B, C69B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9A, C54A, C51A, C50A, C52A, C53A, C54B, C51B, N9B, C53B, C50B, C52B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10B, C11B, N4B, C14B, C13B, C12B, C14A, C13A, C12A, C11A, C10A, N4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, N5A, N5B, C19B, C19A, C18A, C18B, C17A, C17B, C16A, C16B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8B, C45B, C45A, C46A, C46B, C47A, C47B, N8A, C49B, C49A, C48B, C48A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C66 \\sim C69A \\sim C67A \\sim C68A \\sim C68B \\sim C67B \\sim C69B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim N9A \\sim C50B \\sim
C51B \\sim C52B \\sim C53B \\sim C54B \\sim N9B: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C10A \\sim C10B \\sim C11B \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim
N4A \\sim N4B \\sim C14B \\sim C12B \\sim C13B: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
N5B \\sim C19B \\sim C19A \\sim N5A \\sim C15 \\sim C16A \\sim C16B \\sim C17B
\\sim C17A \\sim C18B \\sim C18A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N8B \\sim N8A \\sim C45B \\sim C45A \\sim C46A \\sim C46B \\sim C47A \\sim C47B
\\sim C48A \\sim C48B \\sim C49A \\sim C49B: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C15) = Uanis(C19B)
5. Others
 Sof(H6B)=Sof(H5B)=Sof(N8B)=Sof(C49B)=Sof(H49B)=Sof(C48B)=Sof(H48B)=Sof(Cu3B)=
 Sof(C54B)=Sof(H54E)=Sof(C51B)=Sof(H51B)=Sof(N9B)=Sof(C53B)=Sof(H53B)=Sof(C50B)=
 Sof(C52B)=Sof(H52B)=Sof(N4B)=Sof(C13B)=Sof(H13B)=Sof(C11B)=Sof(H11B)=Sof(C14B)=
 Sof(H14B)=Sof(C10B)=Sof(C12B)=Sof(H12B)=Sof(N5B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=
 Sof(H17B)=Sof(C16B)=Sof(H16B)=Sof(C19B)=Sof(H19B)=Sof(C47B)=Sof(H47B)=
 Sof(C46B)=Sof(H46B)=Sof(C45B)=1-FVAR(1)
 Sof(H6A)=Sof(H5A)=Sof(C10A)=Sof(N4A)=Sof(N9A)=Sof(C45A)=Sof(N5A)=Sof(C13A)=
 Sof(H13A)=Sof(C46A)=Sof(H46A)=Sof(C54A)=Sof(H54D)=Sof(C14A)=Sof(H14A)=
 Sof(C51A)=Sof(H51A)=Sof(C18A)=Sof(H18A)=Sof(C12A)=Sof(H12A)=Sof(C50A)=
 Sof(C47A)=Sof(H47A)=Sof(C16A)=Sof(H16A)=Sof(C11A)=Sof(H11A)=Sof(C52A)=
 Sof(H52A)=Sof(C19A)=Sof(H19A)=Sof(C17A)=Sof(H17A)=Sof(C53A)=Sof(H53A)=
 Sof(Cu3A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=Sof(N8A)=FVAR(1)
 Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C67B)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C69B)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(2)
 Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C67A)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2)
6.a Riding coordinates:
 O6(H6A), O6(H6B), O5(H5A), O5(H5B), O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C38(H38), C23(H23), C42(H42), C41(H41), C3(H3), C2(H2), C7(H7),
 C57(H57), C59(H59), C37(H37), C25(H25), C13A(H13A), C46A(H46A), C54A(H54D),
 C49B(H49B), C14A(H14A), C51A(H51A), C18A(H18A), C12A(H12A), C47A(H47A),
 C16A(H16A), C48B(H48B), C11A(H11A), C52A(H52A), C19A(H19A), C17A(H17A),
 C53A(H53A), C54B(H54E), C51B(H51B), C53B(H53B), C52B(H52B), C13B(H13B),
 C11B(H11B), C14B(H14B), C12B(H12B), C18B(H18B), C17B(H17B), C16B(H16B),
 C19B(H19B), C49A(H49A), C48A(H48A), C47B(H47B), C46B(H46B)
6.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C20(H20A,H20B,H20C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C54(H54A,H54B,H54C), C63(H63A,
 H63B,H63C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C),
 C69A(H69A,H69B,H69C), C67A(H67A,H67B,H67C), C68A(H68A,H68B,H68C), C68B(H68D,
 H68E,H68F), C67B(H67D,H67E,H67F), C69B(H69D,H69E,H69F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.51629(7) 0.34912(6) 0.09495(6) 0.0443(3) Uani 1 1 d . . . . .
Cu2 Cu 0.41162(8) 0.14967(6) -0.08217(6) 0.0450(3) Uani 1 1 d . . . . .
O6 O 0.3030(5) 0.1677(4) -0.0525(4) 0.0539(14) Uani 1 1 d . . . . .
H6A H 0.2680 0.1192 -0.0491 0.081 Uiso 0.721(3) 1 d R . P A 1
H6B H 0.2359 0.1446 -0.1009 0.081 Uiso 0.279(3) 1 d R . P A 2
O2 O 0.7379(5) 0.3662(5) 0.0212(6) 0.0687(19) Uani 1 1 d . . . . .
O4 O 0.6897(5) 0.1189(4) -0.0575(5) 0.0561(14) Uani 1 1 d . . . . .
N6 N 0.5179(6) 0.1247(4) 0.0411(5) 0.0455(15) Uani 1 1 d . . . . .
O1 O 0.5904(5) 0.3546(3) 0.2279(4) 0.0503(13) Uani 1 1 d . . . . .
O5 O 0.3882(4) 0.3408(4) 0.0923(4) 0.0525(14) Uani 1 1 d . . . . .
H5A H 0.3835 0.3637 0.1496 0.079 Uiso 0.721(3) 1 d R . P A 1
H5B H 0.3566 0.3922 0.0993 0.079 Uiso 0.279(3) 1 d R . P A 2
N7 N 0.4196(6) 0.1214(4) 0.1189(5) 0.0464(15) Uani 1 1 d . . . . .
O3 O 0.3337(5) 0.1450(3) -0.2141(4) 0.0522(14) Uani 1 1 d . . . . .
C61 C 0.3917(6) 0.1499(5) -0.2557(5) 0.0453(17) Uani 1 1 d . . . . .
N8 N 0.5250(6) 0.1499(4) -0.1084(5) 0.0489(16) Uani 1 1 d . . . . .
C6 C 0.3075(8) 0.4430(5) -0.2393(6) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.3064 0.4626 -0.2896 0.065 Uiso 1 1 calc R . . . .
N1 N 0.4780(5) 0.3722(4) -0.0377(5) 0.0462(15) Uani 1 1 d . . . . .
N3 N 0.6446(5) 0.3411(4) 0.0951(5) 0.0464(15) Uani 1 1 d . . . . .
C4 C 0.3971(7) 0.4184(5) -0.1789(6) 0.0466(17) Uani 1 1 d . . . . .
C56 C 0.5001(7) 0.1569(4) -0.1996(5) 0.0448(17) Uani 1 1 d . . . . .
C39 C 0.5886(7) 0.0824(4) 0.1850(5) 0.0488(19) Uani 1 1 d . . . . .
N2 N 0.3065(5) 0.3860(4) -0.0942(5) 0.0455(14) Uani 1 1 d . . . . .
C22 C 0.7216(7) 0.3318(5) 0.1800(6) 0.0479(18) Uani 1 1 d . . . . .
C40 C 0.5060(7) 0.1095(4) 0.1148(5) 0.0456(17) Uani 1 1 d . . . . .
C5 C 0.3920(6) 0.3924(4) -0.1036(6) 0.0439(16) Uani 1 1 d . . . . .
C1 C 0.5636(7) 0.3758(5) -0.0461(6) 0.0487(18) Uani 1 1 d . . . . .
C38 C 0.6778(7) 0.0739(5) 0.1781(6) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.7327 0.0558 0.2242 0.063 Uiso 1 1 calc R . . . .
C23 C 0.8177(7) 0.3161(5) 0.1963(7) 0.0528(19) Uani 1 1 d . . . . .
H23 H 0.8356 0.3064 0.1453 0.063 Uiso 1 1 calc R . . . .
C36 C 0.6037(7) 0.1152(5) 0.0348(6) 0.0470(17) Uani 1 1 d . . . . .
C26 C 0.7635(7) 0.3450(5) 0.3449(6) 0.0516(19) Uani 1 1 d . . . . .
C27 C 0.6907(6) 0.3451(4) 0.2525(6) 0.0442(17) Uani 1 1 d . . . . .
C10A C 0.1445(10) 0.4353(9) -0.0408(9) 0.048(3) Uani 0.721(3) 1 d . U P A 1
C55 C 0.6100(7) 0.1292(5) -0.0487(5) 0.0480(18) Uani 1 1 d . . . . .
C8 C 0.2249(6) 0.4100(5) -0.1537(6) 0.0487(18) Uani 1 1 d . . . . .
N4A N 0.1910(8) 0.3840(6) 0.0136(7) 0.052(2) Uani 0.721(3) 1 d . U P A 1
C64 C 0.1906(9) 0.2066(6) -0.3786(7) 0.062(2) Uani 1 1 d . . . . .
H64A H 0.2231 0.2653 -0.3739 0.094 Uiso 1 1 calc GR . . . .
H64B H 0.2024 0.2091 -0.3139 0.094 Uiso 1 1 calc GR . . . .
H64C H 0.1170 0.1963 -0.4216 0.094 Uiso 1 1 calc GR . . . .
C21 C 0.6599(8) 0.3588(6) 0.0279(7) 0.057(2) Uani 1 1 d . . . . .
C42 C 0.4803(8) 0.0745(6) 0.2582(6) 0.054(2) Uani 1 1 d . . . . .
H42 H 0.4691 0.0629 0.3073 0.064 Uiso 1 1 calc R . . . .
C58 C 0.5268(9) 0.1655(6) -0.3327(7) 0.061(2) Uani 1 1 d . . . . .
C65 C 0.2090(9) 0.1173(7) -0.5239(7) 0.066(2) Uani 1 1 d . . . . .
H65A H 0.2302 0.1772 -0.5255 0.099 Uiso 1 1 calc GR . . . .
H65B H 0.1349 0.0981 -0.5642 0.099 Uiso 1 1 calc GR . . . .
H65C H 0.2436 0.0711 -0.5490 0.099 Uiso 1 1 calc GR . . . .
N8B N 0.353(3) 0.281(2) 0.209(2) 0.049(6) Uani 0.279(3) 1 d . U P A 2
C41 C 0.5692(8) 0.0631(5) 0.2543(6) 0.058(2) Uani 1 1 d . . . . .
H41 H 0.6196 0.0412 0.3002 0.070 Uiso 1 1 calc R . . . .
C3 C 0.4890(8) 0.4222(6) -0.1854(6) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.4931 0.4414 -0.2339 0.067 Uiso 1 1 calc R . . . .
N9A N 0.1661(8) 0.1989(6) 0.1074(7) 0.054(2) Uani 0.721(3) 1 d . U P A 1
C20 C 0.0515(7) 0.4570(6) -0.1958(8) 0.078(3) Uani 1 1 d . . . . .
H20A H -0.0065 0.4578 -0.1817 0.117 Uiso 1 1 calc GR . . . .
H20B H 0.0265 0.4298 -0.2660 0.117 Uiso 1 1 calc GR . . . .
H20C H 0.0877 0.5204 -0.1722 0.117 Uiso 1 1 calc GR . . . .
C2 C 0.5703(9) 0.3984(7) -0.1226(8) 0.063(3) Uani 1 1 d . . . . .
H2 H 0.6313 0.3966 -0.1286 0.076 Uiso 1 1 calc R . . . .
C7 C 0.2230(7) 0.4396(5) -0.2276(6) 0.0517(19) Uani 1 1 d . . . . .
H7 H 0.1631 0.4570 -0.2686 0.062 Uiso 1 1 calc R . . . .
C60 C 0.3537(8) 0.1436(5) -0.3536(6) 0.051(2) Uani 1 1 d . . . . .
C45A C 0.337(2) 0.2245(10) 0.2710(16) 0.049(4) Uani 0.721(3) 1 d D U P A 1
N5A N 0.1365(10) 0.2383(7) -0.1576(9) 0.055(4) Uani 0.721(3) 1 d . U P A 1
C30 C 0.6450(10) 0.2898(6) 0.4017(7) 0.069(3) Uani 1 1 d . . . . .
H30A H 0.6170 0.3097 0.4473 0.104 Uiso 1 1 calc GR . . . .
H30B H 0.6712 0.2324 0.4055 0.104 Uiso 1 1 calc GR . . . .
H30C H 0.5911 0.2790 0.3356 0.104 Uiso 1 1 calc GR . . . .
C57 C 0.5669(7) 0.1670(6) -0.2368(6) 0.054(2) Uani 1 1 d . . . . .
H57 H 0.6385 0.1747 -0.1977 0.065 Uiso 1 1 calc R . . . .
C28 C 0.7324(8) 0.3654(5) 0.4278(6) 0.059(2) Uani 1 1 d . . . . .
C59 C 0.4248(9) 0.1538(6) -0.3856(8) 0.064(2) Uani 1 1 d . . . . .
H59 H 0.3991 0.1525 -0.4506 0.077 Uiso 1 1 calc R . . . .
C9 C 0.1252(7) 0.3986(6) -0.1444(6) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.6869(8) 0.0916(6) 0.1046(7) 0.059(2) Uani 1 1 d . . . . .
H37 H 0.7489 0.0880 0.1006 0.071 Uiso 1 1 calc R . . . .
C31 C 0.8226(9) 0.3691(8) 0.5238(7) 0.075(3) Uani 1 1 d . . . . .
H31A H 0.8466 0.3098 0.5154 0.112 Uiso 1 1 calc GR . . . .
H31B H 0.8008 0.3812 0.5742 0.112 Uiso 1 1 calc GR . . . .
H31C H 0.8782 0.4186 0.5431 0.112 Uiso 1 1 calc GR . . . .
C29 C 0.6997(8) 0.4601(6) 0.4455(7) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.6684 0.4676 0.4886 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.6500 0.4645 0.3835 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.7596 0.5088 0.4758 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.4055(8) 0.1039(5) 0.1879(6) 0.0510(19) Uani 1 1 d . . . . .
C62 C 0.2373(7) 0.1258(6) -0.4205(6) 0.0524(19) Uani 1 1 d . . . . .
C24 C 0.8900(8) 0.3142(6) 0.2858(7) 0.062(2) Uani 1 1 d . . . . .
C54 C 0.2795(9) 0.0612(6) 0.2406(8) 0.066(3) Uani 1 1 d . . . . .
H54A H 0.3267 0.0802 0.3102 0.100 Uiso 1 1 calc GR . . . .
H54B H 0.2843 -0.0021 0.2081 0.100 Uiso 1 1 calc GR . . . .
H54C H 0.2095 0.0634 0.2310 0.100 Uiso 1 1 calc GR . . . .
C15 C 0.0775(7) 0.2950(6) -0.2010(7) 0.060(2) Uani 1 1 d D U . . .
C25 C 0.8581(8) 0.3303(6) 0.3585(7) 0.061(2) Uani 1 1 d . . . . .
H25 H 0.9064 0.3308 0.4208 0.073 Uiso 1 1 calc R . . . .
C32 C 0.9958(8) 0.2921(7) 0.3045(8) 0.070(3) Uani 1 1 d . . . . .
C13A C 0.1829(11) 0.4909(9) 0.1493(10) 0.054(3) Uani 0.721(3) 1 d . U P A 1
H13A H 0.1944 0.5077 0.2145 0.064 Uiso 0.721(3) 1 calc R . P A 1
C46A C 0.326(2) 0.2515(8) 0.3555(15) 0.053(4) Uani 0.721(3) 1 d D U P A 1
H46A H 0.2998 0.2068 0.3728 0.063 Uiso 0.721(3) 1 calc R . P A 1
C54A C 0.0771(10) 0.1949(9) 0.0314(10) 0.062(3) Uani 0.721(3) 1 d . U P A 1
H54D H 0.0443 0.2473 0.0347 0.075 Uiso 0.721(3) 1 calc R . P A 1
C49B C 0.381(3) 0.370(2) 0.273(3) 0.051(6) Uani 0.279(3) 1 d . U P A 2
H49B H 0.4050 0.4133 0.2526 0.061 Uiso 0.279(3) 1 calc R . P A 2
C14A C 0.2102(8) 0.4119(7) 0.1067(9) 0.051(2) Uani 0.721(3) 1 d . U P A 1
H14A H 0.2442 0.3754 0.1448 0.061 Uiso 0.721(3) 1 calc R . P A 1
C44 C 0.3078(7) 0.1271(6) 0.1974(6) 0.0515(19) Uani 1 1 d . . . . .
C51A C 0.1725(9) 0.0462(8) 0.0218(9) 0.056(3) Uani 0.721(3) 1 d . U P A 1
H51A H 0.2070 -0.0051 0.0212 0.068 Uiso 0.721(3) 1 calc R . P A 1
C18A C 0.0169(13) 0.1075(10) -0.2910(12) 0.073(5) Uani 0.721(3) 1 d . U P A 1
H18A H 0.0005 0.0424 -0.3230 0.088 Uiso 0.721(3) 1 calc R . P A 1
C12A C 0.1378(10) 0.5455(7) 0.0932(10) 0.054(2) Uani 0.721(3) 1 d . U P A 1
H12A H 0.1221 0.6027 0.1214 0.064 Uiso 0.721(3) 1 calc R . P A 1
C50A C 0.2144(10) 0.1303(9) 0.1060(9) 0.052(3) Uani 0.721(3) 1 d . U P A 1
C47A C 0.3525(18) 0.3437(12) 0.4137(14) 0.064(4) Uani 0.721(3) 1 d D U P A 1
H47A H 0.3387 0.3632 0.4673 0.077 Uiso 0.721(3) 1 calc R . P A 1
C16A C -0.0158(11) 0.2578(9) -0.2851(12) 0.059(4) Uani 0.721(3) 1 d . U P A 1
H16A H -0.0568 0.2982 -0.3125 0.071 Uiso 0.721(3) 1 calc R . P A 1
C48B C 0.380(4) 0.406(3) 0.352(3) 0.059(7) Uani 0.279(3) 1 d . U P A 2
H48B H 0.3823 0.4711 0.3757 0.071 Uiso 0.279(3) 1 calc R . P A 2
C11A C 0.1159(10) 0.5173(7) -0.0020(8) 0.053(3) Uani 0.721(3) 1 d . U P A 1
H11A H 0.0818 0.5527 -0.0413 0.064 Uiso 0.721(3) 1 calc R . P A 1
C66 C 0.6047(9) 0.1810(8) -0.3694(7) 0.077(3) Uani 1 1 d D U . . .
C63 C 0.1909(8) 0.0374(6) -0.4199(7) 0.063(2) Uani 1 1 d . . . . .
H63A H 0.2076 -0.0159 -0.4582 0.095 Uiso 1 1 calc GR . . . .
H63B H 0.1166 0.0326 -0.4482 0.095 Uiso 1 1 calc GR . . . .
H63C H 0.2187 0.0382 -0.3530 0.095 Uiso 1 1 calc GR . . . .
C52A C 0.0848(11) 0.0420(10) -0.0546(12) 0.064(4) Uani 0.721(3) 1 d . U P A 1
H52A H 0.0578 -0.0114 -0.1116 0.077 Uiso 0.721(3) 1 calc R . P A 1
C19A C 0.1072(10) 0.1452(8) -0.2071(9) 0.059(3) Uani 0.721(3) 1 d . U P A 1
H19A H 0.1509 0.1050 -0.1825 0.071 Uiso 0.721(3) 1 calc R . P A 1
C35 C 1.0692(9) 0.3108(9) 0.4071(10) 0.083(3) Uani 1 1 d . . . . .
H35A H 1.0751 0.3755 0.4449 0.125 Uiso 1 1 calc GR . . . .
H35B H 1.1361 0.2993 0.4125 0.125 Uiso 1 1 calc GR . . . .
H35C H 1.0451 0.2701 0.4322 0.125 Uiso 1 1 calc GR . . . .
C17A C -0.0501(14) 0.1617(12) -0.3298(14) 0.069(5) Uani 0.721(3) 1 d . U P A 1
H17A H -0.1159 0.1359 -0.3837 0.083 Uiso 0.721(3) 1 calc R . P A 1
C34 C 0.9837(11) 0.1908(7) 0.2453(13) 0.110(6) Uani 1 1 d . . . . .
H34A H 0.9228 0.1746 0.1821 0.165 Uiso 1 1 calc GR . . . .
H34B H 0.9765 0.1514 0.2802 0.165 Uiso 1 1 calc GR . . . .
H34C H 1.0442 0.1813 0.2357 0.165 Uiso 1 1 calc GR . . . .
C33 C 1.0463(10) 0.3527(9) 0.2715(11) 0.092(4) Uani 1 1 d . . . . .
H33A H 1.1177 0.3447 0.2921 0.137 Uiso 1 1 calc GR . . . .
H33B H 1.0439 0.4176 0.3006 0.137 Uiso 1 1 calc GR . . . .
H33C H 1.0098 0.3343 0.2006 0.137 Uiso 1 1 calc GR . . . .
C53A C 0.0318(11) 0.1184(9) -0.0504(10) 0.069(4) Uani 0.721(3) 1 d . U P A 1
H53A H -0.0325 0.1161 -0.1026 0.082 Uiso 0.721(3) 1 calc R . P A 1
O7 O 0.8458(8) 0.2404(7) -0.0439(10) 0.114(4) Uani 1 1 d . . . . .
H7A H 0.8029 0.1823 -0.0622 0.171 Uiso 1 1 d R . . . .
H7B H 0.8034 0.2874 -0.0529 0.171 Uiso 1 1 d R . . . .
C69A C 0.549(2) 0.149(2) -0.4792(12) 0.062(6) Uani 0.52(3) 1 d D U P B 1
H69A H 0.5147 0.0848 -0.5052 0.093 Uiso 0.52(3) 1 calc GR . P B 1
H69B H 0.5985 0.1537 -0.5034 0.093 Uiso 0.52(3) 1 calc GR . P B 1
H69C H 0.4985 0.1883 -0.5001 0.093 Uiso 0.52(3) 1 calc GR . P B 1
C67A C 0.6742(17) 0.1063(14) -0.3599(16) 0.074(6) Uani 0.52(3) 1 d D U P B 1
H67A H 0.7283 0.1241 -0.2927 0.111 Uiso 0.52(3) 1 calc GR . P B 1
H67B H 0.7049 0.1012 -0.4032 0.111 Uiso 0.52(3) 1 calc GR . P B 1
H67C H 0.6331 0.0466 -0.3778 0.111 Uiso 0.52(3) 1 calc GR . P B 1
C68A C 0.6651(19) 0.2739(14) -0.316(3) 0.096(9) Uani 0.52(3) 1 d D U P B 1
H68A H 0.6253 0.3158 -0.2939 0.144 Uiso 0.52(3) 1 calc GR . P B 1
H68B H 0.6830 0.2954 -0.3589 0.144 Uiso 0.52(3) 1 calc GR . P B 1
H68C H 0.7277 0.2730 -0.2602 0.144 Uiso 0.52(3) 1 calc GR . P B 1
Cu3A Cu 0.26556(10) 0.28499(8) -0.03021(9) 0.0441(4) Uani 0.721(3) 1 d . . P A
1
Cu3B Cu 0.3306(3) 0.2325(2) 0.0761(2) 0.0461(11) Uani 0.279(3) 1 d . . P A 2
C68B C 0.609(3) 0.2881(11) -0.3549(19) 0.095(8) Uani 0.48(3) 1 d D U P B 2
H68D H 0.6408 0.3243 -0.2855 0.143 Uiso 0.48(3) 1 calc GR . P B 2
H68E H 0.5395 0.3002 -0.3870 0.143 Uiso 0.48(3) 1 calc GR . P B 2
H68F H 0.6494 0.3059 -0.3834 0.143 Uiso 0.48(3) 1 calc GR . P B 2
C67B C 0.7119(14) 0.187(3) -0.298(2) 0.110(9) Uani 0.48(3) 1 d D U P B 2
H67D H 0.7185 0.1323 -0.2788 0.165 Uiso 0.48(3) 1 calc GR . P B 2
H67E H 0.7315 0.2427 -0.2404 0.165 Uiso 0.48(3) 1 calc GR . P B 2
H67F H 0.7568 0.1914 -0.3268 0.165 Uiso 0.48(3) 1 calc GR . P B 2
C69B C 0.580(4) 0.142(3) -0.4740(16) 0.113(16) Uani 0.48(3) 1 d D U P B 2
H69D H 0.6066 0.0845 -0.4858 0.169 Uiso 0.48(3) 1 calc GR . P B 2
H69E H 0.6114 0.1869 -0.4901 0.169 Uiso 0.48(3) 1 calc GR . P B 2
H69F H 0.5057 0.1298 -0.5146 0.169 Uiso 0.48(3) 1 calc GR . P B 2
C54B C 0.122(2) 0.123(2) -0.0491(19) 0.073(7) Uani 0.279(3) 1 d D U P A 2
H54E H 0.1166 0.1618 -0.0859 0.087 Uiso 0.279(3) 1 calc R . P A 2
C51B C 0.144(2) 0.0008(17) 0.0489(17) 0.069(7) Uani 0.279(3) 1 d D U P A 2
H51B H 0.1588 -0.0477 0.0751 0.083 Uiso 0.279(3) 1 calc R . P A 2
N9B N 0.2072(18) 0.1407(15) 0.0396(17) 0.059(5) Uani 0.279(3) 1 d D U P A 2
C53B C 0.044(2) 0.049(2) -0.085(2) 0.070(7) Uani 0.279(3) 1 d D U P A 2
H53B H -0.0154 0.0386 -0.1449 0.084 Uiso 0.279(3) 1 calc R . P A 2
C50B C 0.2155(19) 0.083(2) 0.0927(18) 0.060(6) Uani 0.279(3) 1 d D U P A 2
C52B C 0.053(2) -0.0094(19) -0.032(2) 0.074(7) Uani 0.279(3) 1 d D U P A 2
H52B H -0.0027 -0.0558 -0.0520 0.088 Uiso 0.279(3) 1 calc R . P A 2
N4B N 0.087(2) 0.3320(17) -0.035(2) 0.056(5) Uani 0.279(3) 1 d . U P A 2
C13B C 0.157(2) 0.419(2) 0.136(2) 0.051(5) Uani 0.279(3) 1 d . U P A 2
H13B H 0.1579 0.4290 0.1968 0.061 Uiso 0.279(3) 1 calc R . P A 2
C11B C 0.1945(18) 0.476(2) 0.041(2) 0.062(6) Uani 0.279(3) 1 d . U P A 2
H11B H 0.2229 0.5278 0.0340 0.074 Uiso 0.279(3) 1 calc R . P A 2
C14B C 0.101(3) 0.337(2) 0.053(2) 0.054(5) Uani 0.279(3) 1 d . U P A 2
H14B H 0.0722 0.2863 0.0612 0.064 Uiso 0.279(3) 1 calc R . P A 2
C10B C 0.139(2) 0.397(2) -0.042(2) 0.039(4) Uani 0.279(3) 1 d . U P A 2
C12B C 0.207(3) 0.480(3) 0.123(3) 0.060(6) Uani 0.279(3) 1 d . U P A 2
H12B H 0.2558 0.5299 0.1781 0.072 Uiso 0.279(3) 1 calc R . P A 2
N5B N 0.1327(18) 0.2238(15) -0.191(2) 0.056(8) Uani 0.279(3) 1 d D U P A 2
C18B C -0.012(3) 0.1142(16) -0.328(3) 0.074(11) Uani 0.279(3) 1 d D U P A 2
H18B H -0.0431 0.0523 -0.3699 0.089 Uiso 0.279(3) 1 calc R . P A 2
C17B C -0.062(3) 0.1872(19) -0.346(3) 0.071(11) Uani 0.279(3) 1 d D U P A 2
H17B H -0.1216 0.1776 -0.4054 0.085 Uiso 0.279(3) 1 calc R . P A 2
C16B C -0.0241(13) 0.2745(14) -0.274(2) 0.061(10) Uani 0.279(3) 1 d D U P A 2
H16B H -0.0667 0.3199 -0.2746 0.073 Uiso 0.279(3) 1 calc R . P A 2
C19B C 0.085(2) 0.1333(13) -0.249(3) 0.060(2) Uani 0.279(3) 1 d D U P A 2
H19B H 0.1177 0.0838 -0.2341 0.072 Uiso 0.279(3) 1 calc R . P A 2
C49A C 0.4138(11) 0.3790(8) 0.3122(8) 0.052(3) Uani 0.721(3) 1 d D U P A 1
H49A H 0.4479 0.4222 0.2994 0.062 Uiso 0.721(3) 1 calc R . P A 1
C48A C 0.3998(11) 0.4080(8) 0.3939(9) 0.056(3) Uani 0.721(3) 1 d D U P A 1
H48A H 0.4220 0.4707 0.4358 0.067 Uiso 0.721(3) 1 calc R . P A 1
C47B C 0.375(5) 0.351(3) 0.406(4) 0.055(7) Uani 0.279(3) 1 d . U P A 2
H47B H 0.3960 0.3727 0.4735 0.066 Uiso 0.279(3) 1 calc R . P A 2
C46B C 0.331(6) 0.257(2) 0.339(5) 0.051(7) Uani 0.279(3) 1 d . U P A 2
H46B H 0.2959 0.2135 0.3515 0.062 Uiso 0.279(3) 1 calc R . P A 2
N8A N 0.3796(9) 0.2888(8) 0.2485(8) 0.047(3) Uani 0.721(3) 1 d D U P A 1
C45B C 0.345(7) 0.234(3) 0.257(4) 0.044(6) Uani 0.279(3) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.929(6) . ?
Cu1 O5 1.877(6) . ?
Cu1 N1 2.129(7) . ?
Cu1 N3 1.904(7) . ?
Cu2 O6 1.875(7) . ?
Cu2 N6 2.094(7) . ?
Cu2 O3 1.923(6) . ?
Cu2 N8 1.905(8) . ?
O6 H6A 0.9298 . ?
O6 H6B 0.9299 . ?
O6 Cu3A 1.877(5) . ?
O6 Cu3B 1.884(6) . ?
O2 C21 1.212(12) . ?
O4 C55 1.257(11) . ?
N6 C40 1.374(11) . ?
N6 C36 1.325(11) . ?
O1 C27 1.380(10) . ?
O5 H5A 0.9296 . ?
O5 H5B 0.9305 . ?
O5 Cu3A 1.938(6) . ?
O5 Cu3B 1.749(7) . ?
N7 C40 1.323(11) . ?
N7 C43 1.330(11) . ?
N7 Cu3B 2.271(7) . ?
O3 C61 1.320(11) . ?
C61 C56 1.438(12) . ?
C61 C60 1.413(11) . ?
N8 C56 1.407(11) . ?
N8 C55 1.327(11) . ?
C6 H6 0.9500 . ?
C6 C4 1.405(12) . ?
C6 C7 1.348(13) . ?
N1 C5 1.375(10) . ?
N1 C1 1.335(11) . ?
N3 C22 1.407(10) . ?
N3 C21 1.313(13) . ?
C4 C5 1.434(12) . ?
C4 C3 1.409(14) . ?
C56 C57 1.394(13) . ?
C39 C40 1.436(11) . ?
C39 C38 1.378(13) . ?
C39 C41 1.390(14) . ?
N2 C5 1.344(11) . ?
N2 C8 1.320(10) . ?
N2 Cu3A 2.318(7) . ?
C22 C23 1.369(12) . ?
C22 C27 1.411(12) . ?
C1 C21 1.501(12) . ?
C1 C2 1.434(13) . ?
C38 H38 0.9500 . ?
C38 C37 1.367(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(13) . ?
C36 C55 1.483(12) . ?
C36 C37 1.408(12) . ?
C26 C27 1.419(11) . ?
C26 C28 1.563(13) . ?
C26 C25 1.353(13) . ?
C10A N4A 1.339(16) . ?
C10A C9 1.503(16) . ?
C10A C11A 1.397(16) . ?
C8 C7 1.401(13) . ?
C8 C9 1.560(13) . ?
N4A C14A 1.342(16) . ?
N4A Cu3A 2.041(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C62 1.560(12) . ?
C42 H42 0.9500 . ?
C42 C41 1.357(14) . ?
C42 C43 1.403(12) . ?
C58 C57 1.404(14) . ?
C58 C59 1.344(16) . ?
C58 C66 1.558(16) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C62 1.514(13) . ?
N8B C49B 1.38(4) . ?
N8B Cu3B 1.94(3) . ?
N8B C45B 1.25(5) . ?
C41 H41 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.340(13) . ?
N9A C54A 1.339(16) . ?
N9A C50A 1.289(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C9 1.547(12) . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C60 C59 1.391(15) . ?
C60 C62 1.544(13) . ?
C45A C46A 1.398(13) . ?
C45A C44 1.523(16) . ?
C45A N8A 1.386(13) . ?
N5A C15 1.373(15) . ?
N5A C19A 1.368(15) . ?
N5A Cu3A 2.013(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.537(16) . ?
C57 H57 0.9500 . ?
C28 C31 1.534(13) . ?
C28 C29 1.531(11) . ?
C59 H59 0.9500 . ?
C9 C15 1.548(12) . ?
C9 C10B 1.60(4) . ?
C37 H37 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C43 C44 1.557(13) . ?
C62 C63 1.517(13) . ?
C24 C25 1.419(15) . ?
C24 C32 1.525(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C44 1.541(14) . ?
C15 C16A 1.397(17) . ?
C15 N5B 1.386(16) . ?
C15 C16B 1.401(16) . ?
C25 H25 0.9500 . ?
C32 C35 1.473(17) . ?
C32 C34 1.528(14) . ?
C32 C33 1.53(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.374(15) . ?
C13A C12A 1.393(19) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.384(14) . ?
C54A H54D 0.9500 . ?
C54A C53A 1.364(17) . ?
C49B H49B 0.9500 . ?
C49B C48B 1.25(6) . ?
C14A H14A 0.9500 . ?
C44 C50A 1.543(15) . ?
C44 C50B 1.57(2) . ?
C44 C45B 1.58(5) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.450(15) . ?
C51A C52A 1.331(19) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.373(17) . ?
C18A C17A 1.37(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.363(17) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.390(14) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.406(19) . ?
C48B H48B 0.9500 . ?
C48B C47B 1.41(7) . ?
C11A H11A 0.9500 . ?
C66 C69A 1.514(16) . ?
C66 C67A 1.556(16) . ?
C66 C68A 1.457(17) . ?
C66 C68B 1.591(17) . ?
C66 C67B 1.481(17) . ?
C66 C69B 1.496(18) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.430(18) . ?
C19A H19A 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17A H17A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C53A H53A 0.9500 . ?
O7 H7A 0.9703 . ?
O7 H7B 0.9698 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
Cu3B N9B 2.030(19) . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C54B H54E 0.9500 . ?
C54B N9B 1.383(16) . ?
C54B C53B 1.385(16) . ?
C51B H51B 0.9500 . ?
C51B C50B 1.405(16) . ?
C51B C52B 1.378(16) . ?
N9B C50B 1.386(16) . ?
C53B H53B 0.9500 . ?
C53B C52B 1.392(16) . ?
C52B H52B 0.9500 . ?
N4B C14B 1.35(4) . ?
N4B C10B 1.31(5) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.44(4) . ?
C13B C12B 1.31(5) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.41(4) . ?
C11B C12B 1.25(6) . ?
C14B H14B 0.9500 . ?
C12B H12B 0.9500 . ?
N5B C19B 1.387(16) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.392(16) . ?
C18B C19B 1.391(16) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.394(17) . ?
C16B H16B 0.9500 . ?
C19B H19B 0.9500 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.383(12) . ?
C49A N8A 1.382(11) . ?
C48A H48A 0.9500 . ?
C47B H47B 0.9500 . ?
C47B C46B 1.46(6) . ?
C46B H46B 0.9500 . ?
C46B C45B 1.39(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 161.5(3) . . ?
O5 Cu1 O1 94.2(3) . . ?
O5 Cu1 N1 100.9(3) . . ?
O5 Cu1 N3 172.7(3) . . ?
N3 Cu1 O1 84.5(3) . . ?
N3 Cu1 N1 81.7(3) . . ?
O6 Cu2 N6 100.4(3) . . ?
O6 Cu2 O3 94.6(3) . . ?
O6 Cu2 N8 171.8(3) . . ?
O3 Cu2 N6 161.9(2) . . ?
N8 Cu2 N6 82.0(3) . . ?
N8 Cu2 O3 84.5(3) . . ?
Cu2 O6 H6A 120.4 . . ?
Cu2 O6 H6B 120.3 . . ?
Cu2 O6 Cu3A 119.2(4) . . ?
Cu2 O6 Cu3B 119.6(3) . . ?
Cu3A O6 H6A 120.4 . . ?
Cu3B O6 H6B 120.1 . . ?
C40 N6 Cu2 129.9(6) . . ?
C36 N6 Cu2 108.7(5) . . ?
C36 N6 C40 121.1(7) . . ?
C27 O1 Cu1 111.3(5) . . ?
Cu1 O5 H5A 120.2 . . ?
Cu1 O5 H5B 121.5 . . ?
Cu1 O5 Cu3A 119.9(3) . . ?
Cu3A O5 H5A 119.9 . . ?
Cu3B O5 Cu1 117.3(3) . . ?
Cu3B O5 H5B 121.2 . . ?
C40 N7 C43 119.5(7) . . ?
C40 N7 Cu3B 123.4(5) . . ?
C43 N7 Cu3B 109.7(5) . . ?
C61 O3 Cu2 112.5(5) . . ?
O3 C61 C56 118.0(7) . . ?
O3 C61 C60 124.2(8) . . ?
C60 C61 C56 117.7(8) . . ?
C56 N8 Cu2 113.2(6) . . ?
C55 N8 Cu2 117.8(6) . . ?
C55 N8 C56 128.0(8) . . ?
C4 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C4 121.6(8) . . ?
C5 N1 Cu1 133.5(6) . . ?
C1 N1 Cu1 106.6(5) . . ?
C1 N1 C5 119.5(7) . . ?
C22 N3 Cu1 114.0(6) . . ?
C21 N3 Cu1 120.2(6) . . ?
C21 N3 C22 124.9(8) . . ?
C6 C4 C5 114.9(8) . . ?
C6 C4 C3 124.9(8) . . ?
C3 C4 C5 120.1(7) . . ?
N8 C56 C61 111.2(8) . . ?
C57 C56 C61 121.4(8) . . ?
C57 C56 N8 127.4(8) . . ?
C38 C39 C40 119.7(8) . . ?
C38 C39 C41 124.9(8) . . ?
C41 C39 C40 115.4(9) . . ?
C5 N2 Cu3A 124.4(5) . . ?
C8 N2 C5 118.5(7) . . ?
C8 N2 Cu3A 112.4(6) . . ?
N3 C22 C27 111.8(7) . . ?
C23 C22 N3 126.6(8) . . ?
C23 C22 C27 121.5(8) . . ?
N6 C40 C39 118.5(8) . . ?
N7 C40 N6 118.8(7) . . ?
N7 C40 C39 122.7(7) . . ?
N1 C5 C4 118.9(7) . . ?
N2 C5 N1 117.9(7) . . ?
N2 C5 C4 123.2(7) . . ?
N1 C1 C21 120.4(7) . . ?
N1 C1 C2 123.0(8) . . ?
C2 C1 C21 116.6(8) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.7(8) . . ?
C37 C38 H38 120.1 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(9) . . ?
C24 C23 H23 119.3 . . ?
N6 C36 C55 118.3(7) . . ?
N6 C36 C37 121.4(8) . . ?
C37 C36 C55 120.3(8) . . ?
C27 C26 C28 118.5(8) . . ?
C25 C26 C27 118.7(9) . . ?
C25 C26 C28 122.7(8) . . ?
O1 C27 C22 117.6(7) . . ?
O1 C27 C26 124.4(8) . . ?
C22 C27 C26 118.0(7) . . ?
N4A C10A C9 115.8(10) . . ?
N4A C10A C11A 121.0(11) . . ?
C11A C10A C9 123.2(11) . . ?
O4 C55 N8 127.5(8) . . ?
O4 C55 C36 119.6(7) . . ?
N8 C55 C36 112.9(8) . . ?
N2 C8 C7 122.8(8) . . ?
N2 C8 C9 117.8(8) . . ?
C7 C8 C9 119.3(7) . . ?
C10A N4A C14A 119.4(9) . . ?
C10A N4A Cu3A 120.6(9) . . ?
C14A N4A Cu3A 118.1(7) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
O2 C21 N3 129.7(9) . . ?
O2 C21 C1 119.4(9) . . ?
N3 C21 C1 110.8(8) . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.2(8) . . ?
C43 C42 H42 120.9 . . ?
C57 C58 C66 117.1(10) . . ?
C59 C58 C57 118.4(10) . . ?
C59 C58 C66 124.4(10) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
C49B N8B Cu3B 130(3) . . ?
C45B N8B C49B 104(3) . . ?
C45B N8B Cu3B 126(3) . . ?
C39 C41 H41 119.1 . . ?
C42 C41 C39 121.9(8) . . ?
C42 C41 H41 119.1 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C50A N9A C54A 121.2(11) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(9) . . ?
C3 C2 H2 120.6 . . ?
C6 C7 C8 118.8(8) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C61 C60 C62 120.2(8) . . ?
C59 C60 C61 117.3(9) . . ?
C59 C60 C62 122.5(8) . . ?
C46A C45A C44 126.7(11) . . ?
N8A C45A C46A 120.2(11) . . ?
N8A C45A C44 113.1(11) . . ?
C15 N5A Cu3A 123.8(7) . . ?
C19A N5A C15 117.1(10) . . ?
C19A N5A Cu3A 119.1(9) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C56 C57 C58 119.2(9) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C30 C28 C26 110.6(7) . . ?
C31 C28 C26 111.2(9) . . ?
C31 C28 C30 108.2(9) . . ?
C29 C28 C26 110.0(7) . . ?
C29 C28 C30 110.1(9) . . ?
C29 C28 C31 106.8(7) . . ?
C58 C59 C60 125.7(10) . . ?
C58 C59 H59 117.2 . . ?
C60 C59 H59 117.2 . . ?
C10A C9 C8 112.4(8) . . ?
C10A C9 C20 105.3(8) . . ?
C10A C9 C15 116.7(9) . . ?
C8 C9 C10B 116.5(13) . . ?
C20 C9 C8 109.2(8) . . ?
C20 C9 C15 108.7(7) . . ?
C20 C9 C10B 119.9(12) . . ?
C15 C9 C8 104.4(7) . . ?
C15 C9 C10B 95.8(14) . . ?
C38 C37 C36 119.6(9) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C43 C42 122.1(9) . . ?
N7 C43 C44 118.7(7) . . ?
C42 C43 C44 118.8(8) . . ?
C65 C62 C64 108.5(8) . . ?
C65 C62 C60 113.6(8) . . ?
C65 C62 C63 109.3(8) . . ?
C60 C62 C64 109.2(7) . . ?
C63 C62 C64 108.0(8) . . ?
C63 C62 C60 108.0(7) . . ?
C23 C24 C25 116.0(9) . . ?
C23 C24 C32 122.6(10) . . ?
C25 C24 C32 121.3(9) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 C54 H54A 109.5 . . ?
C44 C54 H54B 109.5 . . ?
C44 C54 H54C 109.5 . . ?
N5A C15 C9 112.3(8) . . ?
N5A C15 C16A 120.6(9) . . ?
C16A C15 C9 127.1(9) . . ?
N5B C15 C9 123.6(11) . . ?
N5B C15 C16B 119.2(12) . . ?
C16B C15 C9 116.7(10) . . ?
C26 C25 C24 124.3(9) . . ?
C26 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C24 C32 C34 108.4(9) . . ?
C24 C32 C33 109.8(9) . . ?
C35 C32 C24 115.3(11) . . ?
C35 C32 C34 110.0(10) . . ?
C35 C32 C33 104.4(10) . . ?
C34 C32 C33 108.6(12) . . ?
C14A C13A H13A 121.3 . . ?
C14A C13A C12A 117.4(12) . . ?
C12A C13A H13A 121.3 . . ?
C45A C46A H46A 120.1 . . ?
C47A C46A C45A 119.7(11) . . ?
C47A C46A H46A 120.1 . . ?
N9A C54A H54D 118.8 . . ?
N9A C54A C53A 122.5(11) . . ?
C53A C54A H54D 118.8 . . ?
N8B C49B H49B 113.7 . . ?
C48B C49B N8B 133(4) . . ?
C48B C49B H49B 113.7 . . ?
N4A C14A C13A 122.9(11) . . ?
N4A C14A H14A 118.6 . . ?
C13A C14A H14A 118.6 . . ?
C45A C44 C43 106.8(13) . . ?
C45A C44 C54 107.2(8) . . ?
C45A C44 C50A 104.9(14) . . ?
C43 C44 C50B 106.1(14) . . ?
C43 C44 C45B 99(3) . . ?
C54 C44 C43 108.8(7) . . ?
C54 C44 C50A 111.3(9) . . ?
C54 C44 C50B 95.9(11) . . ?
C54 C44 C45B 120.2(19) . . ?
C50A C44 C43 117.2(8) . . ?
C50B C44 C45B 126(3) . . ?
C50A C51A H51A 120.5 . . ?
C52A C51A H51A 120.5 . . ?
C52A C51A C50A 119.0(11) . . ?
C19A C18A H18A 119.2 . . ?
C17A C18A H18A 119.2 . . ?
C17A C18A C19A 121.5(13) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A C13A 120.4(10) . . ?
C11A C12A H12A 119.8 . . ?
N9A C50A C44 122.1(10) . . ?
N9A C50A C51A 120.3(12) . . ?
C51A C50A C44 116.9(10) . . ?
C46A C47A H47A 119.9 . . ?
C46A C47A C48A 120.3(11) . . ?
C48A C47A H47A 119.9 . . ?
C15 C16A H16A 119.3 . . ?
C15 C16A C17A 121.3(13) . . ?
C17A C16A H16A 119.3 . . ?
C49B C48B H48B 119.7 . . ?
C49B C48B C47B 121(4) . . ?
C47B C48B H48B 119.7 . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A C10A 118.9(11) . . ?
C12A C11A H11A 120.6 . . ?
C58 C66 C68B 100.8(14) . . ?
C69A C66 C58 108.7(14) . . ?
C69A C66 C67A 97.3(16) . . ?
C67A C66 C58 109.6(12) . . ?
C68A C66 C58 110.8(18) . . ?
C68A C66 C69A 118(2) . . ?
C68A C66 C67A 111.2(16) . . ?
C67B C66 C58 113.0(14) . . ?
C67B C66 C68B 97(2) . . ?
C67B C66 C69B 116(2) . . ?
C69B C66 C58 123(2) . . ?
C69B C66 C68B 100(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C51A C52A H52A 120.3 . . ?
C51A C52A C53A 119.5(13) . . ?
C53A C52A H52A 120.3 . . ?
N5A C19A C18A 122.6(11) . . ?
N5A C19A H19A 118.7 . . ?
C18A C19A H19A 118.7 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18A C17A C16A 116.0(13) . . ?
C18A C17A H17A 122.0 . . ?
C16A C17A H17A 122.0 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C54A C53A C52A 117.5(13) . . ?
C54A C53A H53A 121.3 . . ?
C52A C53A H53A 121.3 . . ?
H7A O7 H7B 108.9 . . ?
C66 C69A H69A 109.5 . . ?
C66 C69A H69B 109.5 . . ?
C66 C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C66 C67A H67A 109.5 . . ?
C66 C67A H67B 109.5 . . ?
C66 C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C66 C68A H68A 109.5 . . ?
C66 C68A H68B 109.5 . . ?
C66 C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
O6 Cu3A O5 93.7(2) . . ?
O6 Cu3A N2 119.4(3) . . ?
O6 Cu3A N4A 155.3(4) . . ?
O6 Cu3A N5A 91.1(3) . . ?
O5 Cu3A N2 91.1(3) . . ?
O5 Cu3A N4A 90.0(3) . . ?
O5 Cu3A N5A 174.9(4) . . ?
N4A Cu3A N2 84.9(4) . . ?
N5A Cu3A N2 85.2(5) . . ?
N5A Cu3A N4A 86.3(4) . . ?
O6 Cu3B N7 87.5(3) . . ?
O6 Cu3B N8B 171.1(10) . . ?
O6 Cu3B N9B 82.5(7) . . ?
O5 Cu3B O6 100.1(3) . . ?
O5 Cu3B N7 123.5(3) . . ?
O5 Cu3B N8B 88.7(10) . . ?
O5 Cu3B N9B 152.2(8) . . ?
N8B Cu3B N7 86.3(9) . . ?
N8B Cu3B N9B 90.6(13) . . ?
N9B Cu3B N7 84.2(8) . . ?
C66 C68B H68D 109.5 . . ?
C66 C68B H68E 109.5 . . ?
C66 C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C66 C67B H67D 109.5 . . ?
C66 C67B H67E 109.5 . . ?
C66 C67B H67F 109.5 . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C66 C69B H69D 109.5 . . ?
C66 C69B H69E 109.5 . . ?
C66 C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
N9B C54B H54E 119.6 . . ?
N9B C54B C53B 120.8(14) . . ?
C53B C54B H54E 119.6 . . ?
C50B C51B H51B 120.2 . . ?
C52B C51B H51B 120.2 . . ?
C52B C51B C50B 119.6(14) . . ?
C54B N9B Cu3B 118.9(15) . . ?
C54B N9B C50B 119.6(13) . . ?
C50B N9B Cu3B 120.2(15) . . ?
C54B C53B H53B 120.2 . . ?
C54B C53B C52B 119.5(14) . . ?
C52B C53B H53B 120.2 . . ?
C51B C50B C44 131.3(16) . . ?
N9B C50B C44 109.9(16) . . ?
N9B C50B C51B 118.8(14) . . ?
C51B C52B C53B 119.3(14) . . ?
C51B C52B H52B 120.4 . . ?
C53B C52B H52B 120.4 . . ?
C10B N4B C14B 119(3) . . ?
C14B C13B H13B 122.1 . . ?
C12B C13B H13B 122.1 . . ?
C12B C13B C14B 116(3) . . ?
C10B C11B H11B 118.9 . . ?
C12B C11B H11B 118.9 . . ?
C12B C11B C10B 122(3) . . ?
N4B C14B C13B 121(3) . . ?
N4B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
N4B C10B C9 122(3) . . ?
N4B C10B C11B 118(3) . . ?
C11B C10B C9 118(3) . . ?
C13B C12B H12B 118.7 . . ?
C11B C12B C13B 123(3) . . ?
C11B C12B H12B 118.7 . . ?
C15 N5B C19B 119.5(13) . . ?
C17B C18B H18B 120.5 . . ?
C19B C18B H18B 120.5 . . ?
C19B C18B C17B 119.0(13) . . ?
C18B C17B H17B 120.5 . . ?
C18B C17B C16B 119.0(15) . . ?
C16B C17B H17B 120.5 . . ?
C15 C16B H16B 120.2 . . ?
C17B C16B C15 119.5(15) . . ?
C17B C16B H16B 120.2 . . ?
N5B C19B C18B 120.7(14) . . ?
N5B C19B H19B 119.6 . . ?
C18B C19B H19B 119.6 . . ?
C48A C49A H49A 119.1 . . ?
N8A C49A H49A 119.1 . . ?
N8A C49A C48A 121.8(10) . . ?
C47A C48A H48A 120.6 . . ?
C49A C48A C47A 118.8(10) . . ?
C49A C48A H48A 120.6 . . ?
C48B C47B H47B 125.9 . . ?
C48B C47B C46B 108(4) . . ?
C46B C47B H47B 125.9 . . ?
C47B C46B H46B 122.6 . . ?
C45B C46B C47B 115(4) . . ?
C45B C46B H46B 122.6 . . ?
C49A N8A C45A 118.8(10) . . ?
N8B C45B C44 113(4) . . ?
N8B C45B C46B 132(4) . . ?
C46B C45B C44 111(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A N7 0.93 2.66 2.887(9) 94.3 .
O6 H6B N5B 0.93 2.27 2.91(2) 125.2 .
O5 H5A N8A 0.93 2.27 2.943(14) 129.2 .
O5 H5B N2 0.93 2.88 3.049(9) 91.4 .
O7 H7A O4 0.97 1.96 2.830(13) 147.4 .
O7 H7B O2 0.97 2.02 2.795(12) 135.7 .

_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 0.000 0.500 0.500 115.3 0.9 ?
2 0.350 0.328 0.599 8.2 0.3 ?
3 0.650 0.672 0.401 8.2 0.3 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: The crystal is a needle and the data has been recorded on a 
synchrotron beam line with a 2 circles diffractometer. Consequently the
geometry did not allow to reach a better completness.
;
_vrf_PLAT082_I                   
;
PROBLEM: High R1 Value ..................................       0.13 Report
RESPONSE: Please see _vrf_PLAT084_I.
;
_vrf_PLAT084_I                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: It is an expected result from the combination of PLAT029 and PLAT930.
;
_vrf_PLAT341_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01507 Ang.
RESPONSE: Please see _vrf_PLAT084_I.
;
_vrf_PLAT911_I                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1489 Report
RESPONSE: Please see _vrf_PLAT029_I.
;
_vrf_PLAT930_I                   
;
PROBLEM: FCF-based   Twin Law ( 2 0-1)[ 1 0 0] Est.d BASF       0.24 Check
RESPONSE: Platon is right and the presented results are using this twin law.
However the BASF refined to 0.0328 instead of 0.24 but the R1 value improved of
 1%.
;
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1970544'
loop_
_audit_author_name
_audit_author_address
'Christian Philouze'
;CNRS
France
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H40 Cu4 N10 O6, 2(C F3 O3 S), 2(C3 H7 N O)'
_chemical_formula_sum            'C62 H54 Cu4 F6 N12 O14 S2'
_chemical_formula_weight         1623.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.475(5)
_cell_length_b                   12.394(3)
_cell_length_c                   22.723(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.06(3)
_cell_angle_gamma                90
_cell_volume                     6329(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27897
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      2.584
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.245699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.6065 before and 0.0898 after correction.
The Ratio of minimum to maximum transmission is 0.2457.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27897
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4960
_reflns_number_total             6189
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.086
_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)+(0.0550P)²+44.5733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 N6A, O7A, C29A, C30A, C31A, N6B, O7B, C29B, C31B, C30B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C30A \\sim O7A \\sim C29A \\sim N6A \\sim C31A \\sim N6B \\sim O7B \\sim C29B
\\sim C31B \\sim C30B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Sof(O7B)=Sof(N6B)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(O7A)=Sof(N6A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
5.a Free rotating group:
 O3(H3)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C3(H3A), C11(H11), C17(H17), C6(H6), C26(H26), C24(H24),
 C25(H25), C19(H19), C23(H23), C18(H18), C16(H16), C13(H13), C7(H7), C12(H12),
 C29A(H29A), C29B(H29B)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C31B(H31D,H31E,H31F), C30B(H30D,H30E,H30F), C30A(H30A,
 H30B,H30C), C31A(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.44092(2) 1.03786(4) 0.21226(2) 0.01405(15) Uani 1 1 d . . . . .
Cu2 Cu 0.43359(2) 0.88459(4) 0.31198(2) 0.01417(15) Uani 1 1 d . . . . .
S1 S 0.32820(6) 0.92158(11) 0.12682(6) 0.0351(3) Uani 1 1 d . . . . .
O1 O 0.52066(12) 1.0254(2) 0.17736(13) 0.0170(6) Uani 1 1 d . . . . .
O3 O 0.44173(12) 0.8881(2) 0.22820(13) 0.0159(6) Uani 1 1 d . . . . .
H3 H 0.4093 0.8601 0.2137 0.024 Uiso 1 1 d G . . . .
N4 N 0.43397(17) 0.8630(3) 0.39799(17) 0.0215(8) Uani 1 1 d . . . . .
N3 N 0.44816(16) 1.1851(3) 0.19231(17) 0.0192(8) Uani 1 1 d . . . . .
O4 O 0.35311(18) 0.8170(3) 0.1428(2) 0.0496(11) Uani 1 1 d . . . . .
N1 N 0.36385(15) 1.0913(3) 0.25129(15) 0.0154(7) Uani 1 1 d . . . . .
N5 N 0.39579(16) 0.7371(3) 0.30704(16) 0.0192(8) Uani 1 1 d . . . . .
N2 N 0.34100(15) 0.9482(3) 0.31322(16) 0.0165(7) Uani 1 1 d . . . . .
O5 O 0.2787(2) 0.9464(4) 0.1621(2) 0.0609(13) Uani 1 1 d . . . . .
O2 O 0.39326(17) 1.3428(3) 0.18299(18) 0.0407(9) Uani 1 1 d . . . . .
F1 F 0.3382(3) 0.8852(5) 0.0155(2) 0.1070(19) Uani 1 1 d . . . . .
F2 F 0.2607(3) 0.8213(5) 0.0523(3) 0.120(2) Uani 1 1 d . . . . .
O6 O 0.3724(2) 1.0020(4) 0.1210(2) 0.0575(12) Uani 1 1 d . . . . .
C21 C 0.4011(2) 1.2482(3) 0.1993(2) 0.0238(10) Uani 1 1 d . . . . .
C8 C 0.3062(2) 0.9022(4) 0.3525(2) 0.0213(9) Uani 1 1 d . . . . .
F3 F 0.2704(3) 0.9932(5) 0.0356(2) 0.1080(19) Uani 1 1 d . . . . .
C1 C 0.35285(19) 1.1913(3) 0.23275(19) 0.0191(9) Uani 1 1 d . . . . .
C10 C 0.3838(2) 0.8322(4) 0.4252(2) 0.0248(10) Uani 1 1 d . . . . .
C14 C 0.4840(2) 0.8822(4) 0.4295(2) 0.0282(11) Uani 1 1 d . . . . .
H14 H 0.5188 0.9035 0.4095 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3299(2) 0.8005(4) 0.3856(2) 0.0228(10) Uani 1 1 d . . . . .
C22 C 0.50049(19) 1.2111(3) 0.1627(2) 0.0208(9) Uani 1 1 d . . . . .
C2 C 0.3000(2) 1.2467(4) 0.2461(2) 0.0275(11) Uani 1 1 d . . . . .
H2 H 0.2935 1.3178 0.2316 0.033 Uiso 1 1 calc R . . . .
C5 C 0.32419(17) 1.0438(3) 0.28812(19) 0.0160(9) Uani 1 1 d . . . . .
C3 C 0.2587(2) 1.1986(4) 0.2793(2) 0.0291(11) Uani 1 1 d . . . . .
H3A H 0.2222 1.2340 0.2872 0.035 Uiso 1 1 calc R . . . .
C27 C 0.53728(19) 1.1210(3) 0.15255(19) 0.0171(9) Uani 1 1 d . . . . .
C11 C 0.3829(3) 0.8268(5) 0.4859(2) 0.0408(13) Uani 1 1 d . . . . .
H11 H 0.3470 0.8098 0.5053 0.049 Uiso 1 1 calc R . . . .
C15 C 0.3507(2) 0.7128(4) 0.3425(2) 0.0219(10) Uani 1 1 d . . . . .
C17 C 0.3473(2) 0.5345(4) 0.3022(3) 0.0347(12) Uani 1 1 d . . . . .
H17 H 0.3304 0.4642 0.3010 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2331(2) 1.0421(4) 0.3419(2) 0.0334(12) Uani 1 1 d . . . . .
H6 H 0.1958 1.0730 0.3514 0.040 Uiso 1 1 calc R . . . .
C26 C 0.58816(19) 1.1343(4) 0.1192(2) 0.0214(10) Uani 1 1 d . . . . .
H26 H 0.6110 1.0733 0.1083 0.026 Uiso 1 1 calc R . . . .
C24 C 0.5712(2) 1.3257(4) 0.1156(3) 0.0362(13) Uani 1 1 d . . . . .
H24 H 0.5840 1.3957 0.1044 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6054(2) 1.2368(4) 0.1018(2) 0.0312(11) Uani 1 1 d . . . . .
H25 H 0.6409 1.2460 0.0804 0.037 Uiso 1 1 calc R . . . .
C19 C 0.4159(2) 0.6626(4) 0.2692(2) 0.0260(10) Uani 1 1 d . . . . .
H19 H 0.4470 0.6821 0.2435 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5184(2) 1.3135(4) 0.1455(2) 0.0308(11) Uani 1 1 d . . . . .
H23 H 0.4947 1.3746 0.1542 0.037 Uiso 1 1 calc R . . . .
C18 C 0.3933(2) 0.5598(4) 0.2660(2) 0.0327(12) Uani 1 1 d . . . . .
H18 H 0.4091 0.5081 0.2396 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3252(2) 0.6107(4) 0.3404(2) 0.0302(11) Uani 1 1 d . . . . .
H16 H 0.2928 0.5935 0.3650 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4864(3) 0.8719(4) 0.4895(2) 0.0396(14) Uani 1 1 d . . . . .
H13 H 0.5227 0.8821 0.5109 0.048 Uiso 1 1 calc R . . . .
C4 C 0.27045(19) 1.0948(4) 0.3022(2) 0.0229(10) Uani 1 1 d . . . . .
C7 C 0.2502(2) 0.9471(4) 0.3665(2) 0.0314(12) Uani 1 1 d . . . . .
H7 H 0.2248 0.9108 0.3930 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4345(3) 0.8464(5) 0.5180(3) 0.0493(16) Uani 1 1 d . . . . .
H12 H 0.4344 0.8423 0.5597 0.059 Uiso 1 1 calc R . . . .
C28 C 0.2965(3) 0.9033(6) 0.0546(3) 0.0609(19) Uani 1 1 d . . . . .
C20 C 0.2805(2) 0.7538(5) 0.4245(2) 0.0375(13) Uani 1 1 d . . . . .
H20A H 0.2675 0.8090 0.4523 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.2960 0.6913 0.4463 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.2467 0.7314 0.3996 0.056 Uiso 1 1 calc GR . . . .
O7A O 0.1466(3) 0.9033(8) 0.4616(5) 0.105(4) Uani 0.693(8) 1 d . U P A 1
N6A N 0.0847(7) 1.0458(8) 0.4445(6) 0.102(4) Uani 0.693(8) 1 d . U P A 1
O7B O -0.0641(6) 1.0950(11) 0.4609(6) 0.050(4) Uani 0.307(8) 1 d . U P A 2
N6B N 0.0320(9) 1.1167(16) 0.4377(8) 0.043(4) Uani 0.307(8) 1 d . U P A 2
C29A C 0.1077(7) 0.9448(11) 0.4494(8) 0.103(5) Uani 0.693(8) 1 d . U P A 1
H29A H 0.0782 0.8940 0.4376 0.124 Uiso 0.693(8) 1 calc R . P A 1
C31B C 0.0886(15) 1.138(4) 0.451(2) 0.090(10) Uani 0.307(8) 1 d . U P A 2
H31D H 0.0913 1.1755 0.4886 0.135 Uiso 0.307(8) 1 calc GR . P A 2
H31E H 0.1052 1.1841 0.4199 0.135 Uiso 0.307(8) 1 calc GR . P A 2
H31F H 0.1112 1.0705 0.4530 0.135 Uiso 0.307(8) 1 calc GR . P A 2
C29B C -0.0116(10) 1.1113(15) 0.4732(9) 0.044(5) Uani 0.307(8) 1 d . U P A 2
H29B H -0.0021 1.1212 0.5137 0.053 Uiso 0.307(8) 1 calc R . P A 2
C30B C 0.0217(13) 1.108(2) 0.3726(9) 0.056(6) Uani 0.307(8) 1 d . U P A 2
H30D H 0.0282 1.1781 0.3542 0.083 Uiso 0.307(8) 1 calc GR . P A 2
H30E H -0.0193 1.0842 0.3646 0.083 Uiso 0.307(8) 1 calc GR . P A 2
H30F H 0.0494 1.0548 0.3564 0.083 Uiso 0.307(8) 1 calc GR . P A 2
C30A C 0.0357(13) 1.0880(18) 0.4129(14) 0.192(12) Uani 0.693(8) 1 d . U P A 1
H30A H 0.0293 1.0463 0.3767 0.288 Uiso 0.693(8) 1 calc GR . P A 1
H30B H 0.0435 1.1636 0.4028 0.288 Uiso 0.693(8) 1 calc GR . P A 1
H30C H 0.0001 1.0838 0.4371 0.288 Uiso 0.693(8) 1 calc GR . P A 1
C31A C 0.1216(11) 1.1313(17) 0.4632(9) 0.128(7) Uani 0.693(8) 1 d . U P A 1
H31A H 0.1027 1.1700 0.4955 0.192 Uiso 0.693(8) 1 calc GR . P A 1
H31B H 0.1278 1.1809 0.4303 0.192 Uiso 0.693(8) 1 calc GR . P A 1
H31C H 0.1601 1.1026 0.4769 0.192 Uiso 0.693(8) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9637(8) . ?
Cu1 O1 1.979(3) . ?
Cu1 O3 1.892(3) . ?
Cu1 N3 1.889(3) . ?
Cu1 N1 2.069(3) . ?
Cu2 O1 2.038(3) 2_655 ?
Cu2 O3 1.916(3) . ?
Cu2 N4 1.972(4) . ?
Cu2 N5 2.018(3) . ?
Cu2 N2 2.226(3) . ?
S1 O4 1.455(4) . ?
S1 O5 1.417(4) . ?
S1 O6 1.415(4) . ?
S1 C28 1.792(7) . ?
O1 Cu2 2.037(3) 2_655 ?
O1 C27 1.367(5) . ?
O3 H3 0.8668 . ?
N4 C10 1.350(6) . ?
N4 C14 1.342(6) . ?
N3 C21 1.327(6) . ?
N3 C22 1.403(6) . ?
N1 C1 1.331(5) . ?
N1 C5 1.367(6) . ?
N5 C15 1.339(6) . ?
N5 C19 1.345(6) . ?
N2 C8 1.327(6) . ?
N2 C5 1.366(5) . ?
O2 C21 1.241(5) . ?
F1 C28 1.323(9) . ?
F2 C28 1.296(9) . ?
C21 C1 1.511(7) . ?
C8 C9 1.556(6) . ?
C8 C7 1.417(6) . ?
F3 C28 1.329(8) . ?
C1 C2 1.410(6) . ?
C10 C9 1.547(6) . ?
C10 C11 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.369(8) . ?
C9 C15 1.542(6) . ?
C9 C20 1.546(6) . ?
C22 C27 1.411(6) . ?
C22 C23 1.390(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(7) . ?
C5 C4 1.405(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.412(7) . ?
C27 C26 1.394(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(9) . ?
C15 C16 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(8) . ?
C17 C16 1.381(8) . ?
C6 H6 0.9500 . ?
C6 C4 1.404(7) . ?
C6 C7 1.357(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(7) . ?
C24 C23 1.387(7) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.373(7) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.381(9) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O7A C29A 1.047(15) . ?
N6A C29A 1.358(17) . ?
N6A C30A 1.41(3) . ?
N6A C31A 1.407(19) . ?
O7B C29B 1.22(2) . ?
N6B C31B 1.33(4) . ?
N6B C29B 1.28(3) . ?
N6B C30B 1.50(3) . ?
C29A H29A 0.9500 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C29B H29B 0.9500 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 108.64(8) . . ?
O1 Cu1 N1 165.47(13) . . ?
O3 Cu1 Cu2 39.19(9) . . ?
O3 Cu1 O1 89.67(12) . . ?
O3 Cu1 N1 103.74(13) . . ?
N3 Cu1 Cu2 144.03(12) . . ?
N3 Cu1 O1 84.07(14) . . ?
N3 Cu1 O3 173.73(14) . . ?
N3 Cu1 N1 82.52(15) . . ?
N1 Cu1 Cu2 79.57(10) . . ?
O1 Cu2 Cu1 60.46(9) 2_655 . ?
O1 Cu2 N2 99.51(12) 2_655 . ?
O3 Cu2 Cu1 38.60(8) . . ?
O3 Cu2 O1 92.39(12) . 2_655 ?
O3 Cu2 N4 171.36(14) . . ?
O3 Cu2 N5 90.74(13) . . ?
O3 Cu2 N2 96.38(13) . . ?
N4 Cu2 Cu1 147.67(10) . . ?
N4 Cu2 O1 90.29(13) . 2_655 ?
N4 Cu2 N5 85.79(15) . . ?
N4 Cu2 N2 91.28(15) . . ?
N5 Cu2 Cu1 124.57(11) . . ?
N5 Cu2 O1 173.40(13) . 2_655 ?
N5 Cu2 N2 85.91(14) . . ?
N2 Cu2 Cu1 81.25(10) . . ?
O4 S1 C28 105.1(3) . . ?
O5 S1 O4 110.8(3) . . ?
O5 S1 C28 104.1(3) . . ?
O6 S1 O4 112.5(3) . . ?
O6 S1 O5 117.4(3) . . ?
O6 S1 C28 105.7(3) . . ?
Cu1 O1 Cu2 118.56(13) . 2_655 ?
C27 O1 Cu1 110.7(2) . . ?
C27 O1 Cu2 130.6(3) . 2_655 ?
Cu1 O3 Cu2 102.21(13) . . ?
Cu1 O3 H3 108.4 . . ?
Cu2 O3 H3 105.8 . . ?
C10 N4 Cu2 120.3(3) . . ?
C14 N4 Cu2 119.5(3) . . ?
C14 N4 C10 120.2(4) . . ?
C21 N3 Cu1 117.9(3) . . ?
C21 N3 C22 126.8(4) . . ?
C22 N3 Cu1 114.4(3) . . ?
C1 N1 Cu1 108.3(3) . . ?
C1 N1 C5 118.4(4) . . ?
C5 N1 Cu1 133.2(3) . . ?
C15 N5 Cu2 119.5(3) . . ?
C15 N5 C19 119.8(4) . . ?
C19 N5 Cu2 120.7(3) . . ?
C8 N2 Cu2 114.8(3) . . ?
C8 N2 C5 119.5(4) . . ?
C5 N2 Cu2 123.6(3) . . ?
N3 C21 C1 111.5(4) . . ?
O2 C21 N3 129.1(5) . . ?
O2 C21 C1 119.4(4) . . ?
N2 C8 C9 118.1(4) . . ?
N2 C8 C7 121.3(4) . . ?
C7 C8 C9 120.5(4) . . ?
N1 C1 C21 117.6(4) . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 C21 119.8(4) . . ?
N4 C10 C9 117.1(4) . . ?
N4 C10 C11 120.0(5) . . ?
C11 C10 C9 122.8(5) . . ?
N4 C14 H14 118.9 . . ?
N4 C14 C13 122.2(5) . . ?
C13 C14 H14 118.9 . . ?
C10 C9 C8 109.5(4) . . ?
C15 C9 C8 111.7(4) . . ?
C15 C9 C10 107.8(4) . . ?
C15 C9 C20 109.2(4) . . ?
C20 C9 C8 109.6(4) . . ?
C20 C9 C10 109.0(4) . . ?
N3 C22 C27 113.4(4) . . ?
C23 C22 N3 126.5(4) . . ?
C23 C22 C27 120.1(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
N1 C5 C4 121.3(4) . . ?
N2 C5 N1 116.8(3) . . ?
N2 C5 C4 121.8(4) . . ?
C2 C3 H3A 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3A 120.5 . . ?
O1 C27 C22 116.9(4) . . ?
O1 C27 C26 124.1(4) . . ?
C26 C27 C22 119.0(4) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
N5 C15 C9 117.7(4) . . ?
N5 C15 C16 120.0(4) . . ?
C16 C15 C9 122.3(4) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C4 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
N5 C19 H19 118.6 . . ?
N5 C19 C18 122.9(5) . . ?
C18 C19 H19 118.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C17 C18 C19 117.6(5) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C14 C13 H13 121.0 . . ?
C14 C13 C12 118.0(5) . . ?
C12 C13 H13 121.0 . . ?
C5 C4 C3 118.8(4) . . ?
C6 C4 C5 117.7(4) . . ?
C6 C4 C3 123.4(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
F1 C28 S1 111.3(5) . . ?
F1 C28 F3 103.8(7) . . ?
F2 C28 S1 111.8(6) . . ?
F2 C28 F1 106.7(6) . . ?
F2 C28 F3 112.0(7) . . ?
F3 C28 S1 110.9(5) . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C29A N6A C30A 132.8(14) . . ?
C29A N6A C31A 116.6(16) . . ?
C30A N6A C31A 109.0(16) . . ?
C31B N6B C30B 111(3) . . ?
C29B N6B C31B 128(3) . . ?
C29B N6B C30B 121(2) . . ?
O7A C29A N6A 142.1(16) . . ?
O7A C29A H29A 108.9 . . ?
N6A C29A H29A 108.9 . . ?
N6B C31B H31D 109.5 . . ?
N6B C31B H31E 109.5 . . ?
N6B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O7B C29B N6B 128(2) . . ?
O7B C29B H29B 116.2 . . ?
N6B C29B H29B 116.2 . . ?
N6B C30B H30D 109.5 . . ?
N6B C30B H30E 109.5 . . ?
N6B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N6A C30A H30A 109.5 . . ?
N6A C30A H30B 109.5 . . ?
N6A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
N6A C31A H31A 109.5 . . ?
N6A C31A H31B 109.5 . . ?
N6A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O4 0.87 2.10 2.893(5) 152.0 .

_shelx_SHELXL_version_number     2014/7
_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_sad2
_database_code_depnum_ccdc_archive 'CCDC 1970543'
loop_
_audit_author_name
_audit_author_address
'Christian Philouze'
;CNRS
France
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H40 Cu4 N10 O6, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C60 H46 Cu4 F6 N12 O12 S2'
_chemical_formula_weight         1559.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.949(5)
_cell_length_b                   11.893(2)
_cell_length_c                   22.443(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.65(3)
_cell_angle_gamma                90
_cell_volume                     6125(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54508
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.510
_cell_measurement_theta_min      2.127
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.510312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.2327 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.5103.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54508
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  Incoatec-Bruker-AXS-enraf-noniusKappaAPEXII
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5882
_reflns_number_total             7031
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.122
_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)+(0.0466P)²+22.6631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S1B-O4B
 1.42 with sigma of 0.02
 O4B-S1B
 1.4 with sigma of 0.02
 S1B-O4B
 1.4 with sigma of 0.002
 S1B-C28
 1.7 with sigma of 0.002
 S1A-C28
 1.7 with sigma of 0.002
 F3A-C28
 1.3 with sigma of 0.002
 F3B-C28
 1.3 with sigma of 0.002
 F1A-C28
 1.3 with sigma of 0.002
 F1B-C28
 1.3 with sigma of 0.002
 C28-F2A
 1.3 with sigma of 0.002
 C28-F2B
 1.3 with sigma of 0.002
 O5B-S1B
 1.4 with sigma of 0.02
 S1B-O6B
 1.4 with sigma of 0.02
 C30C-C29C
 1.5 with sigma of 0.02
 C30C-N6C
 2.6 with sigma of 0.02
 F1B-F3B
 2 with sigma of 0.02
 C29A-C30A
 1.5 with sigma of 0.02
 N6A-C29A
 1.1 with sigma of 0.02
 N6A-C30A
 2.6 with sigma of 0.02
 N6B-C30B
 2.6 with sigma of 0.02
 C29B-C30B
 1.5 with sigma of 0.02
 N6B-C29B
 1.1 with sigma of 0.02
 C28-O6B
 2.54 with sigma of 0.02
 O4B-C28
 2.54 with sigma of 0.02
 O5B-C28
 2.54 with sigma of 0.02
 F2B-S1B
 2.5 with sigma of 0.02
 F1B-S1B
 2.5 with sigma of 0.02
 S1B-F3B
 2.5 with sigma of 0.02
3. Rigid bond restraints
 S1A, O4A, O5A, F1A, O6A, F3A, F2A, C28, S1B, F3B, F2B, F1B, O5B, O6B, O4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29B, N6A, C30B, H30A, H30B, H30C, C30C, H30G, H30H, H30I, C29C, N6C, C30A,
 H30D, H30E, H30F, C29A, N6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1A \\sim O4A \\sim O5A \\sim F1A \\sim O6A \\sim F3A \\sim F2A \\sim C28 \\sim
S1B \\sim F3B \\sim F2B \\sim F1B \\sim O5B \\sim O6B \\sim O4B: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C29B \\sim N6A \\sim C30B \\sim H30A \\sim H30B \\sim H30C \\sim C30C \\sim
H30G \\sim H30H \\sim H30I \\sim C29C \\sim N6C \\sim C30A \\sim H30D \\sim
H30E \\sim H30F \\sim C29A \\sim N6B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(F1A) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(O6B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(S1B)=Sof(F3B)=Sof(F2B)=Sof(F1B)=Sof(O5B)=Sof(O6B)=Sof(O4B)=1-FVAR(1)
 Sof(S1A)=Sof(O4A)=Sof(O5A)=Sof(F1A)=Sof(O6A)=Sof(F3A)=Sof(F2A)=FVAR(1)
 Sof(C29B)=Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(N6B)=0.75*(1-FVAR(3))
 Sof(N6A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C29A)=0.75*FVAR(3)
 Fixed Sof: C30C(0.25) H30G(0.25) H30H(0.25) H30I(0.25) C29C(0.25) N6C(0.25)
6.a Free rotating group:
 O3(H3)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C6(H6), C7(H7), C2(H2), C19(H19), C3(H3A), C14(H14), C25(H25),
 C23(H23), C18(H18), C16(H16), C12(H12), C17(H17), C11(H11), C13(H13), C24(H24)
6.c Idealised Me refined with riding coordinates:
 C30C(H30G,H30H,H30I)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C30B(H30A,H30B,H30C), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.55688(2) -0.05033(3) 0.71191(2) 0.02556(10) Uani 1 1 d . . . . .
Cu2 Cu 0.56635(2) 0.10825(3) 0.81220(2) 0.02605(10) Uani 1 1 d . . . . .
S1A S 0.66801(8) 0.08397(17) 0.62762(7) 0.0418(5) Uani 0.774(5) 1 d D U P A 1
O1 O 0.47666(9) -0.04074(18) 0.67853(9) 0.0297(4) Uani 1 1 d . . . . .
O3 O 0.55592(8) 0.10475(17) 0.72742(9) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.5858 0.1349 0.7114 0.039 Uiso 1 1 d G . . . .
N2 N 0.65723(11) 0.0426(2) 0.81392(11) 0.0310(5) Uani 1 1 d . . . . .
N1 N 0.63524(11) -0.1024(2) 0.74832(11) 0.0290(5) Uani 1 1 d . . . . .
O2 O 0.61198(15) -0.3544(2) 0.66701(16) 0.0658(9) Uani 1 1 d . . . B 1
N4 N 0.56787(13) 0.1308(3) 0.89885(12) 0.0384(6) Uani 1 1 d . . . . .
O4A O 0.64436(15) 0.1881(3) 0.64857(18) 0.0518(10) Uani 0.774(5) 1 d . U P A 1
N3 N 0.55242(12) -0.2017(2) 0.68727(13) 0.0341(6) Uani 1 1 d . . . . .
C27 C 0.46182(14) -0.1391(3) 0.65064(14) 0.0326(7) Uani 1 1 d . . . . .
O5A O 0.71772(18) 0.0492(4) 0.6615(2) 0.0664(13) Uani 0.774(5) 1 d . U P A 1
N5 N 0.60317(12) 0.2614(2) 0.80721(12) 0.0348(6) Uani 1 1 d . . . . .
F1A F 0.7310(4) 0.2007(6) 0.5572(3) 0.143(3) Uani 0.774(5) 1 d D U P A 1
O6A O 0.6240(2) -0.0010(4) 0.61872(19) 0.0617(12) Uani 0.774(5) 1 d . U P A 1
C5 C 0.67384(12) -0.0537(3) 0.78700(14) 0.0294(6) Uani 1 1 d . . . . .
C20 C 0.7189(2) 0.2437(5) 0.9265(2) 0.0677(13) Uani 1 1 d . . . . .
H20A H 0.7063 0.3153 0.9438 0.102 Uiso 1 1 calc GR . . . .
H20B H 0.7536 0.2560 0.9023 0.102 Uiso 1 1 calc GR . . . .
H20C H 0.7281 0.1904 0.9586 0.102 Uiso 1 1 calc GR . . . .
C21 C 0.60132(16) -0.2610(3) 0.68937(16) 0.0410(8) Uani 1 1 d . . . . .
C26 C 0.41120(15) -0.1538(3) 0.61754(15) 0.0416(8) Uani 1 1 d . . . . .
H26 H 0.3859 -0.0919 0.6104 0.050 Uiso 1 1 calc R . . . .
C22 C 0.50089(15) -0.2297(3) 0.65717(15) 0.0374(7) Uani 1 1 d . . . . .
C10 C 0.61686(17) 0.1669(4) 0.92671(16) 0.0469(9) Uani 1 1 d . . . . .
C6 C 0.76333(16) -0.0547(4) 0.8440(2) 0.0536(10) Uani 1 1 d . . . . .
H6 H 0.7998 -0.0873 0.8546 0.064 Uiso 1 1 calc R . . . .
C8 C 0.69151(14) 0.0891(3) 0.85484(15) 0.0374(7) Uani 1 1 d . . . . .
C7 C 0.74623(16) 0.0410(4) 0.87035(19) 0.0522(10) Uani 1 1 d . . . . .
H7 H 0.7706 0.0763 0.8992 0.063 Uiso 1 1 calc R . . . .
F3A F 0.6554(3) 0.1419(8) 0.5202(3) 0.150(3) Uani 0.774(5) 1 d D U P A 1
C2 C 0.70058(17) -0.2579(3) 0.7374(2) 0.0502(9) Uani 1 1 d . . . . .
H2 H 0.7084 -0.3286 0.7195 0.060 Uiso 1 1 calc R . . . .
C1 C 0.64761(14) -0.2027(3) 0.72607(15) 0.0359(7) Uani 1 1 d . . . . .
C4 C 0.72759(14) -0.1069(3) 0.80099(17) 0.0413(8) Uani 1 1 d . . . . .
C19 C 0.58331(16) 0.3376(3) 0.76840(17) 0.0435(8) Uani 1 1 d . . . . .
H19 H 0.5517 0.3178 0.7428 0.052 Uiso 1 1 calc R . . . .
C3 C 0.74050(16) -0.2093(4) 0.7743(2) 0.0532(10) Uani 1 1 d . . . . .
H3A H 0.7769 -0.2449 0.7819 0.064 Uiso 1 1 calc R . . . .
C14 C 0.51926(19) 0.1138(4) 0.92986(18) 0.0513(10) Uani 1 1 d . . . . .
H14 H 0.4852 0.0873 0.9099 0.062 Uiso 1 1 calc R . . . .
C25 C 0.39741(19) -0.2597(4) 0.59461(19) 0.0562(11) Uani 1 1 d . . . . .
H25 H 0.3622 -0.2702 0.5726 0.067 Uiso 1 1 calc R . . . .
F2A F 0.7208(3) 0.0301(5) 0.5320(3) 0.136(3) Uani 0.774(5) 1 d D U P A 1
C9 C 0.66951(15) 0.1955(4) 0.88706(16) 0.0455(9) Uani 1 1 d . . . . .
C23 C 0.4865(2) -0.3342(3) 0.6340(2) 0.0550(10) Uani 1 1 d . . . . .
H23 H 0.5125 -0.3957 0.6390 0.066 Uiso 1 1 calc R . . . .
C15 C 0.64893(15) 0.2858(3) 0.84262(16) 0.0409(8) Uani 1 1 d . . . . .
C18 C 0.6069(2) 0.4439(3) 0.7639(2) 0.0583(11) Uani 1 1 d . . . . .
H18 H 0.5915 0.4974 0.7365 0.070 Uiso 1 1 calc R . . . .
C16 C 0.67475(19) 0.3907(4) 0.8395(2) 0.0565(11) Uani 1 1 d . . . . .
H16 H 0.7073 0.4082 0.8643 0.068 Uiso 1 1 calc R . . . .
C12 C 0.5676(3) 0.1659(6) 1.01949(19) 0.0845(18) Uani 1 1 d . . . . .
H12 H 0.5680 0.1766 1.0614 0.101 Uiso 1 1 calc R . . . .
C17 C 0.6530(2) 0.4695(4) 0.8002(3) 0.0661(13) Uani 1 1 d . . . . .
H17 H 0.6702 0.5420 0.7984 0.079 Uiso 1 1 calc R . . . .
C11 C 0.6173(2) 0.1820(5) 0.98756(19) 0.0743(15) Uani 1 1 d . . . . .
H11 H 0.6523 0.2038 1.0074 0.089 Uiso 1 1 calc R . . . .
C13 C 0.5176(3) 0.1343(5) 0.9907(2) 0.0723(15) Uani 1 1 d . . . . .
H13 H 0.4823 0.1264 1.0119 0.087 Uiso 1 1 calc R . . . .
C24 C 0.4344(2) -0.3488(4) 0.6038(2) 0.0630(12) Uani 1 1 d . . . . .
H24 H 0.4240 -0.4212 0.5892 0.076 Uiso 1 1 calc R . . . .
C28 C 0.69607(19) 0.1146(4) 0.55874(12) 0.0913(17) Uani 1 1 d D U . . .
C29B C 0.600(3) 0.496(5) 0.546(4) 0.115(12) Uani 0.153(14) 1 d D U P C 2
N6A N 0.6490(5) 0.5351(11) 0.5158(6) 0.108(5) Uani 0.597(14) 1 d D U P C 1
C30B C 0.6398(10) 0.595(3) 0.5472(11) 0.048(6) Uani 0.153(14) 1 d D U P C 2
H30A H 0.6792 0.5703 0.5370 0.071 Uiso 0.153(14) 1 calc GR U P C 2
H30B H 0.6403 0.6284 0.5871 0.071 Uiso 0.153(14) 1 calc GR U P C 2
H30C H 0.6262 0.6506 0.5181 0.071 Uiso 0.153(14) 1 calc GR U P C 2
S1B S 0.6638(4) 0.0435(9) 0.6150(3) 0.083(3) Uani 0.226(5) 1 d D U P A 2
F3B F 0.6865(13) 0.2213(7) 0.5510(13) 0.167(10) Uani 0.226(5) 1 d D U P A 2
F2B F 0.6972(15) 0.0667(18) 0.5067(5) 0.144(8) Uani 0.226(5) 1 d D U P A 2
F1B F 0.7523(3) 0.121(2) 0.5665(10) 0.143(7) Uani 0.226(5) 1 d D U P A 2
O5B O 0.6857(8) -0.0672(13) 0.6112(9) 0.099(6) Uani 0.226(5) 1 d D U P A 2
O6B O 0.6058(6) 0.043(2) 0.5927(11) 0.118(7) Uani 0.226(5) 1 d D U P A 2
O4B O 0.6773(15) 0.105(2) 0.6666(6) 0.137(9) Uani 0.226(5) 1 d D U P A 2
C30C C 0.5550(14) 0.364(3) 0.5996(18) 0.133(9) Uani 0.25 1 d D U P D 3
H30G H 0.5781 0.3071 0.5791 0.199 Uiso 0.25 1 calc R U P D 3
H30H H 0.5469 0.3391 0.6403 0.199 Uiso 0.25 1 calc R U P D 3
H30I H 0.5768 0.4351 0.6010 0.199 Uiso 0.25 1 calc R U P D 3
C29C C 0.5006(11) 0.3813(17) 0.5677(14) 0.090(7) Uani 0.25 1 d D U P D 3
N6C N 0.4546(10) 0.3970(17) 0.5496(13) 0.107(8) Uani 0.25 1 d D U P D 3
C30A C 0.5746(8) 0.4003(16) 0.5690(8) 0.107(5) Uani 0.597(14) 1 d D U P C 1
H30D H 0.5787 0.3238 0.5535 0.161 Uiso 0.597(14) 1 calc GR U P C 1
H30E H 0.5347 0.4268 0.5619 0.161 Uiso 0.597(14) 1 calc GR U P C 1
H30F H 0.5830 0.4004 0.6119 0.161 Uiso 0.597(14) 1 calc GR U P C 1
C29A C 0.6177(6) 0.4789(10) 0.5373(7) 0.084(4) Uani 0.597(14) 1 d D U P C 1
N6B N 0.571(2) 0.421(4) 0.554(3) 0.116(12) Uani 0.153(14) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9427(7) . ?
Cu1 O1 1.983(2) . ?
Cu1 O3 1.877(2) . ?
Cu1 N1 2.062(3) . ?
Cu1 N3 1.885(3) . ?
Cu2 O1 2.040(2) 2_656 ?
Cu2 O3 1.915(2) . ?
Cu2 N2 2.227(3) . ?
Cu2 N4 1.963(3) . ?
Cu2 N5 2.012(3) . ?
S1A O4A 1.434(4) . ?
S1A O5A 1.425(4) . ?
S1A O6A 1.441(5) . ?
S1A C28 1.720(2) . ?
O1 Cu2 2.040(2) 2_656 ?
O1 C27 1.368(4) . ?
O3 H3 0.8572 . ?
N2 C5 1.352(4) . ?
N2 C8 1.323(4) . ?
N1 C5 1.363(4) . ?
N1 C1 1.325(4) . ?
O2 C21 1.244(4) . ?
N4 C10 1.350(5) . ?
N4 C14 1.337(5) . ?
N3 C21 1.326(4) . ?
N3 C22 1.396(4) . ?
C27 C26 1.383(5) . ?
C27 C22 1.408(5) . ?
N5 C19 1.333(5) . ?
N5 C15 1.342(4) . ?
F1A C28 1.301(2) . ?
C5 C4 1.418(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C9 1.540(5) . ?
C21 C1 1.506(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(5) . ?
C22 C23 1.385(5) . ?
C10 C9 1.547(5) . ?
C10 C11 1.377(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.343(6) . ?
C6 C4 1.405(6) . ?
C8 C7 1.420(5) . ?
C8 C9 1.545(6) . ?
C7 H7 0.9500 . ?
F3A C28 1.307(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.402(5) . ?
C2 C3 1.357(6) . ?
C4 C3 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(5) . ?
C3 H3A 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(7) . ?
F2A C28 1.304(2) . ?
C9 C15 1.537(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(6) . ?
C15 C16 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.363(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.366(7) . ?
C12 C13 1.364(8) . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C28 S1B 1.696(2) . ?
C28 F3B 1.300(2) . ?
C28 F2B 1.300(2) . ?
C28 F1B 1.302(2) . ?
C29B C30B 1.497(18) . ?
C29B N6B 1.108(18) . ?
N6A C29A 1.097(12) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
S1B O5B 1.412(15) . ?
S1B O6B 1.417(15) . ?
S1B O4B 1.401(2) . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C30C C29C 1.446(18) . ?
C29C N6C 1.14(2) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30A C29A 1.541(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
O1 Cu1 Cu2 108.20(6) . . ?
O1 Cu1 N1 165.63(10) . . ?
O3 Cu1 Cu2 39.59(6) . . ?
O3 Cu1 O1 90.05(9) . . ?
O3 Cu1 N1 103.52(10) . . ?
O3 Cu1 N3 172.62(11) . . ?
N1 Cu1 Cu2 80.38(8) . . ?
N3 Cu1 Cu2 147.08(9) . . ?
N3 Cu1 O1 84.09(11) . . ?
N3 Cu1 N1 82.73(11) . . ?
O1 Cu2 Cu1 59.32(6) 2_656 . ?
O1 Cu2 N2 98.51(9) 2_656 . ?
O3 Cu2 Cu1 38.64(6) . . ?
O3 Cu2 O1 91.56(9) . 2_656 ?
O3 Cu2 N2 96.67(9) . . ?
O3 Cu2 N4 170.99(11) . . ?
O3 Cu2 N5 90.70(10) . . ?
N2 Cu2 Cu1 81.36(8) . . ?
N4 Cu2 Cu1 147.73(9) . . ?
N4 Cu2 O1 91.18(11) . 2_656 ?
N4 Cu2 N2 91.40(11) . . ?
N4 Cu2 N5 85.92(12) . . ?
N5 Cu2 Cu1 124.42(8) . . ?
N5 Cu2 O1 174.98(10) . 2_656 ?
N5 Cu2 N2 85.67(11) . . ?
O4A S1A O6A 112.6(3) . . ?
O4A S1A C28 105.0(2) . . ?
O5A S1A O4A 112.3(3) . . ?
O5A S1A O6A 115.2(3) . . ?
O5A S1A C28 103.6(3) . . ?
O6A S1A C28 107.0(2) . . ?
Cu1 O1 Cu2 117.36(10) . 2_656 ?
C27 O1 Cu1 110.43(19) . . ?
C27 O1 Cu2 132.15(19) . 2_656 ?
Cu1 O3 Cu2 101.77(9) . . ?
Cu1 O3 H3 108.8 . . ?
Cu2 O3 H3 108.4 . . ?
C5 N2 Cu2 123.9(2) . . ?
C8 N2 Cu2 114.5(2) . . ?
C8 N2 C5 119.7(3) . . ?
C5 N1 Cu1 133.0(2) . . ?
C1 N1 Cu1 108.1(2) . . ?
C1 N1 C5 118.8(3) . . ?
C10 N4 Cu2 120.5(2) . . ?
C14 N4 Cu2 119.3(3) . . ?
C14 N4 C10 120.1(3) . . ?
C21 N3 Cu1 117.1(2) . . ?
C21 N3 C22 127.0(3) . . ?
C22 N3 Cu1 114.4(2) . . ?
O1 C27 C26 123.9(3) . . ?
O1 C27 C22 116.8(3) . . ?
C26 C27 C22 119.3(3) . . ?
C19 N5 Cu2 120.7(2) . . ?
C19 N5 C15 120.0(3) . . ?
C15 N5 Cu2 119.3(2) . . ?
N2 C5 N1 117.4(3) . . ?
N2 C5 C4 121.9(3) . . ?
N1 C5 C4 120.6(3) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
O2 C21 N3 129.1(4) . . ?
O2 C21 C1 119.4(3) . . ?
N3 C21 C1 111.4(3) . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
N3 C22 C27 113.7(3) . . ?
C23 C22 N3 126.3(3) . . ?
C23 C22 C27 119.9(3) . . ?
N4 C10 C9 117.1(3) . . ?
N4 C10 C11 119.8(4) . . ?
C11 C10 C9 123.0(4) . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C4 120.4(3) . . ?
C4 C6 H6 119.8 . . ?
N2 C8 C7 121.3(4) . . ?
N2 C8 C9 118.2(3) . . ?
C7 C8 C9 120.5(3) . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.3(4) . . ?
N1 C1 C21 117.9(3) . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 C21 119.2(3) . . ?
C6 C4 C5 117.0(4) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C6 123.9(3) . . ?
N5 C19 H19 118.7 . . ?
N5 C19 C18 122.6(4) . . ?
C18 C19 H19 118.7 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
N4 C14 H14 119.4 . . ?
N4 C14 C13 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C20 C9 C10 109.0(3) . . ?
C20 C9 C8 109.4(3) . . ?
C8 C9 C10 110.5(3) . . ?
C15 C9 C20 109.4(4) . . ?
C15 C9 C10 106.9(3) . . ?
C15 C9 C8 111.6(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
N5 C15 C9 117.8(3) . . ?
N5 C15 C16 119.8(4) . . ?
C16 C15 C9 122.3(3) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 H18 121.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.5(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.8 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.6 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
F1A C28 S1A 115.4(4) . . ?
F1A C28 F3A 102.8(6) . . ?
F1A C28 F2A 108.8(6) . . ?
F3A C28 S1A 112.1(3) . . ?
F2A C28 S1A 114.8(4) . . ?
F2A C28 F3A 101.4(5) . . ?
F3B C28 S1B 120.8(10) . . ?
F3B C28 F2B 108.2(16) . . ?
F3B C28 F1B 97.2(12) . . ?
F2B C28 S1B 117.6(11) . . ?
F2B C28 F1B 96.7(19) . . ?
F1B C28 S1B 111.7(9) . . ?
N6B C29B C30B 171(9) . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
O5B S1B C28 105.2(9) . . ?
O5B S1B O6B 107.9(15) . . ?
O6B S1B C28 98.9(10) . . ?
O4B S1B C28 105.2(8) . . ?
O4B S1B O5B 117.4(19) . . ?
O4B S1B O6B 119(2) . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C29C C30C H30G 109.5 . . ?
C29C C30C H30H 109.5 . . ?
C29C C30C H30I 109.5 . . ?
N6C C29C C30C 171(4) . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
N6A C29A C30A 178.5(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O4A 0.86 2.06 2.884(4) 161.4 .
O3 H3 O4B 0.86 2.36 3.12(3) 146.5 .

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
