# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2174358'
loop_
_audit_author_name
_audit_author_address
'Qiao-Hua Wei'
;College of Chemistry, Fuzhou University
China
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C105 H96 Cu4 N3 P4, F6 P'
_chemical_formula_sum            'C105 H96 Cu4 F6 N3 P5'
_chemical_formula_weight         1922.85
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6739(10)
_cell_length_b                   21.6181(12)
_cell_length_c                   29.0977(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.273(2)
_cell_angle_gamma                90
_cell_volume                     9228.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.9289.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            198701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.054
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14211
_reflns_number_total             16338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.102
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         16338
_refine_ls_number_restraints     526
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.022
_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)+(0.0969P)²+32.9034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C4A = C4A-C10A
 2.4 with sigma of 0.02
 C4A-N1A = N1A-C11A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim N1A \\sim C1 \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A
\\sim C5 \\sim C5A \\sim C6 \\sim C6A \\sim C7 \\sim C7A \\sim C8 \\sim C8A
\\sim C9 \\sim C9A \\sim C10 \\sim C10A \\sim C11A \\sim C31: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P1 \\sim C88 \\sim C89 \\sim C89A \\sim C90 \\sim C90A \\sim C91 \\sim C91A
\\sim C92 \\sim C92A \\sim C93 \\sim C93A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=
 Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C70A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=
 Sof(H78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=
 Sof(C82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(C85A)=Sof(H85A)=
 Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=1-FVAR(1)
 Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=Sof(C73)=Sof(H73)=Sof(C72)=Sof(H72)=
 Sof(C71)=Sof(H71)=Sof(C70)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(C80)=
 Sof(H80)=Sof(C81)=Sof(H81)=Sof(C77)=Sof(H77)=Sof(C82)=Sof(C83)=Sof(H83)=
 Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=FVAR(1)
 Sof(N1A)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C5A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(2)
 Sof(N1)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=
 Sof(H92A)=Sof(C93A)=Sof(H93A)=1-FVAR(3)
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92)=
 Sof(C93)=Sof(H93)=FVAR(3)
5.a Riding coordinates:
 C11A(H11A,H11B,H11C)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB), C4(H4A,H4B), C4A(H4AA,H4AB), C13(H13A,H13B),
 C14(H14A,H14B), C23(H23A,H23B), C24(H24A,H24B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C7(H7), C8(H8),
 C9(H9), C10(H10), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65),
 C66(H66), C67(H67), C68(H68), C69(H69), C71A(H71A), C72A(H72A), C73A(H73A),
 C74A(H74A), C75A(H75A), C75(H75), C74(H74), C73(H73), C72(H72), C71(H71),
 C77A(H77A), C78(H78), C79(H79), C80(H80), C81(H81), C77(H77), C78A(H78A),
 C79A(H79A), C80A(H80A), C81A(H81A), C83(H83), C83A(H83A), C84(H84), C84A(H84A),
  C85(H85), C85A(H85A), C86(H86), C86A(H86A), C87(H87), C87A(H87A), C89(H89),
 C89A(H89A), C90(H90), C90A(H90A), C91(H91), C91A(H91A), C92(H92), C92A(H92A),
 C93(H93), C93A(H93A), C99(H99), C98(H98), C97(H97), C96(H96), C95(H95),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105)
5.d Fitted hexagon refined as free rotating group:
 C6A(C7A,C8A,C9A,C10A,C5A), C71A(C72A,C73A,C74A,C75A,C70A), C75(C74,C73,C72,
 C71,C70), C78(C79,C80,C81,C76,C77), C94(C99,C98,C97,C96,C95)
5.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34156(4) 0.24855(2) 0.61003(2) 0.03013(14) Uani 1 1 d . . . . .
Cu2 Cu 0.19167(3) 0.19805(2) 0.62282(2) 0.03004(14) Uani 1 1 d . . . . .
Cu3 Cu 0.25982(4) 0.32063(3) 0.55538(2) 0.03763(16) Uani 1 1 d . . . . .
Cu4 Cu 0.32293(4) 0.32945(2) 0.66981(2) 0.02993(14) Uani 1 1 d . . . . .
P1 P 0.46204(9) 0.18670(6) 0.60473(4) 0.0375(3) Uani 1 1 d . U . . .
P2 P 0.06122(8) 0.14403(5) 0.61786(4) 0.0314(2) Uani 1 1 d . . . . .
P3 P 0.16610(9) 0.39568(6) 0.53016(5) 0.0450(3) Uani 1 1 d . . . . .
P4 P 0.30661(9) 0.38798(5) 0.73220(4) 0.0355(3) Uani 1 1 d . . . . .
N1 N 0.1862(8) 0.1706(5) 0.4579(3) 0.071(2) Uani 0.665(7) 1 d . U P A 1
N1A N 0.2679(15) 0.1588(9) 0.4475(6) 0.071(2) Uani 0.335(7) 1 d D U P A 2
N2 N 0.2662(4) 0.1446(3) 0.76540(17) 0.0673(16) Uani 1 1 d . . . . .
N3 N 0.5570(4) 0.4172(3) 0.6464(3) 0.092(2) Uani 1 1 d . . . . .
C1 C 0.2343(3) 0.2231(2) 0.56137(16) 0.0369(10) Uani 1 1 d . U . . .
C2 C 0.2219(8) 0.2357(5) 0.5212(4) 0.053(2) Uani 0.665(7) 1 d . U P A 1
C2A C 0.2562(17) 0.2229(11) 0.5185(9) 0.053(3) Uani 0.335(7) 1 d . U P A 2
C3 C 0.2075(9) 0.2315(5) 0.4706(3) 0.068(2) Uani 0.665(7) 1 d . U P A 1
H3A H 0.158177 0.258835 0.461080 0.082 Uiso 0.665(7) 1 calc R U P A 1
H3B H 0.262307 0.244659 0.455343 0.082 Uiso 0.665(7) 1 calc R U P A 1
C3A C 0.2823(18) 0.2134(9) 0.4695(6) 0.066(2) Uani 0.335(7) 1 d . U P A 2
H3AA H 0.251137 0.244966 0.451469 0.079 Uiso 0.335(7) 1 calc R U P A 2
H3AB H 0.346985 0.222106 0.467919 0.079 Uiso 0.335(7) 1 calc R U P A 2
C4 C 0.2761(9) 0.1385(6) 0.4606(4) 0.072(2) Uani 0.665(7) 1 d . U P A 1
H4A H 0.303956 0.145403 0.490684 0.087 Uiso 0.665(7) 1 calc R U P A 1
H4B H 0.315988 0.155999 0.437827 0.087 Uiso 0.665(7) 1 calc R U P A 1
C4A C 0.2805(17) 0.1019(8) 0.4721(6) 0.075(3) Uani 0.335(7) 1 d D U P A 2
H4AA H 0.344931 0.097518 0.479602 0.090 Uiso 0.335(7) 1 calc R U P A 2
H4AB H 0.248727 0.105081 0.500864 0.090 Uiso 0.335(7) 1 calc R U P A 2
C5 C 0.2665(9) 0.0686(6) 0.4522(4) 0.0718(19) Uani 0.665(7) 1 d . U P A 1
C6 C 0.2179(9) 0.0347(6) 0.4843(4) 0.076(2) Uani 0.665(7) 1 d . U P A 1
H6 H 0.193442 0.053905 0.509799 0.092 Uiso 0.665(7) 1 calc R U P A 1
C6A C 0.2180(14) -0.0012(8) 0.4759(5) 0.081(3) Uani 0.335(7) 1 d DG U P A 2
H6A H 0.203002 0.005534 0.506417 0.097 Uiso 0.335(7) 1 calc R U P A 2
C7A C 0.2073(13) -0.0596(7) 0.4566(6) 0.085(3) Uani 0.335(7) 1 d G U P A 2
H7A H 0.185146 -0.092015 0.474223 0.103 Uiso 0.335(7) 1 calc R U P A 2
C8A C 0.2296(14) -0.0696(7) 0.4111(6) 0.089(3) Uani 0.335(7) 1 d G U P A 2
H8A H 0.222437 -0.108747 0.398161 0.107 Uiso 0.335(7) 1 calc R U P A 2
C9A C 0.2626(14) -0.0212(8) 0.3848(5) 0.089(3) Uani 0.335(7) 1 d G U P A 2
H9A H 0.277583 -0.027931 0.354294 0.107 Uiso 0.335(7) 1 calc R U P A 2
C10A C 0.2733(14) 0.0372(7) 0.4041(5) 0.085(3) Uani 0.335(7) 1 d DG U P A 2
H10A H 0.295439 0.069618 0.386487 0.102 Uiso 0.335(7) 1 calc R U P A 2
C5A C 0.2510(15) 0.0472(7) 0.4496(5) 0.080(3) Uani 0.335(7) 1 d G U P A 2
C7 C 0.2070(10) -0.0285(6) 0.4771(4) 0.081(2) Uani 0.665(7) 1 d . U P A 1
H7 H 0.177970 -0.052032 0.499153 0.097 Uiso 0.665(7) 1 calc R U P A 1
C8 C 0.2386(10) -0.0576(7) 0.4375(5) 0.088(2) Uani 0.665(7) 1 d . U P A 1
H8 H 0.229860 -0.099688 0.432538 0.105 Uiso 0.665(7) 1 calc R U P A 1
C9 C 0.2852(10) -0.0196(6) 0.4045(5) 0.089(3) Uani 0.665(7) 1 d . U P A 1
H9 H 0.302291 -0.035809 0.376367 0.107 Uiso 0.665(7) 1 calc R U P A 1
C10 C 0.3028(10) 0.0378(7) 0.4150(4) 0.086(2) Uani 0.665(7) 1 d . U P A 1
H10 H 0.342220 0.059537 0.396375 0.104 Uiso 0.665(7) 1 calc R U P A 1
C11 C 0.3587(3) 0.3446(2) 0.60096(15) 0.0360(10) Uani 1 1 d . . . . .
C11A C 0.1735(16) 0.1618(15) 0.4387(11) 0.090(5) Uani 0.335(7) 1 d D U P A 2
H11A H 0.145909 0.126759 0.453140 0.134 Uiso 0.335(7) 1 d R U P A 2
H11B H 0.161429 0.160199 0.406140 0.134 Uiso 0.335(7) 1 d R U P A 2
H11C H 0.148599 0.199189 0.450970 0.134 Uiso 0.335(7) 1 d R U P A 2
C12 C 0.4035(3) 0.3853(2) 0.62067(16) 0.0392(11) Uani 1 1 d . . . . .
C13 C 0.4660(4) 0.4375(2) 0.63060(18) 0.0452(12) Uani 1 1 d . . . . .
H13A H 0.471978 0.462183 0.603008 0.054 Uiso 1 1 calc R U . . .
H13B H 0.439778 0.463496 0.653997 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6119(6) 0.4728(4) 0.6591(4) 0.097(3) Uani 1 1 d . . . . .
H14A H 0.574360 0.500368 0.676913 0.116 Uiso 1 1 calc R U . . .
H14B H 0.627727 0.494353 0.631163 0.116 Uiso 1 1 calc R U . . .
C15 C 0.6977(5) 0.4596(3) 0.6861(3) 0.082(2) Uani 1 1 d . . . . .
C16 C 0.7109(7) 0.4056(5) 0.7144(4) 0.119(4) Uani 1 1 d . . . . .
H16 H 0.667903 0.373996 0.714085 0.143 Uiso 1 1 calc R U . . .
C17 C 0.7834(6) 0.4017(7) 0.7404(4) 0.133(5) Uani 1 1 d . . . . .
H17 H 0.789144 0.366501 0.758619 0.159 Uiso 1 1 calc R U . . .
C18 C 0.8521(7) 0.4439(6) 0.7438(3) 0.112(3) Uani 1 1 d . . . . .
H18 H 0.903828 0.437271 0.762229 0.135 Uiso 1 1 calc R U . . .
C19 C 0.8397(7) 0.4981(6) 0.7178(4) 0.123(4) Uani 1 1 d . . . . .
H19 H 0.881558 0.530358 0.719477 0.148 Uiso 1 1 calc R U . . .
C20 C 0.7656(5) 0.5013(4) 0.6905(4) 0.097(3) Uani 1 1 d . . . . .
H20 H 0.760186 0.536605 0.672388 0.116 Uiso 1 1 calc R U . . .
C21 C 0.2746(3) 0.2424(2) 0.67404(14) 0.0299(9) Uani 1 1 d . . . . .
C22 C 0.2319(3) 0.2012(2) 0.69315(15) 0.0357(10) Uani 1 1 d . . . . .
C23 C 0.1999(4) 0.1595(3) 0.73084(18) 0.0529(14) Uani 1 1 d . . . . .
H23A H 0.148572 0.179051 0.745431 0.063 Uiso 1 1 calc R U . . .
H23B H 0.177986 0.121250 0.717038 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3103(6) 0.1924(4) 0.7885(2) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.266229 0.223827 0.796503 0.098 Uiso 1 1 calc R U . . .
H24B H 0.354481 0.211186 0.768457 0.098 Uiso 1 1 calc R U . . .
C25 C 0.3595(6) 0.1685(4) 0.8328(3) 0.0746(19) Uani 1 1 d . . . . .
C26 C 0.3066(6) 0.1502(4) 0.8696(3) 0.084(2) Uani 1 1 d . . . . .
H26 H 0.243403 0.152097 0.866961 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3480(8) 0.1289(5) 0.9104(3) 0.106(3) Uani 1 1 d . . . . .
H27 H 0.312542 0.115157 0.934405 0.128 Uiso 1 1 calc R U . . .
C28 C 0.4423(8) 0.1285(7) 0.9147(4) 0.147(6) Uani 1 1 d . . . . .
H28 H 0.469390 0.116176 0.942435 0.176 Uiso 1 1 calc R U . . .
C29 C 0.4966(7) 0.1459(6) 0.8794(3) 0.111(3) Uani 1 1 d . . . . .
H29 H 0.559736 0.144153 0.882454 0.133 Uiso 1 1 calc R U . . .
C30 C 0.4545(7) 0.1663(5) 0.8384(3) 0.100(3) Uani 1 1 d . . . . .
H30 H 0.490662 0.178670 0.814258 0.120 Uiso 1 1 calc R U . . .
C31 C 0.1562(10) 0.1724(6) 0.4091(4) 0.085(3) Uani 0.665(7) 1 d . U P A 1
H31A H 0.102521 0.197520 0.405961 0.128 Uiso 0.665(7) 1 calc R U P A 1
H31B H 0.142809 0.131162 0.398697 0.128 Uiso 0.665(7) 1 calc R U P A 1
H31C H 0.203824 0.189614 0.390985 0.128 Uiso 0.665(7) 1 calc R U P A 1
C32 C 0.3362(6) 0.1036(4) 0.7437(3) 0.087(2) Uani 1 1 d . . . . .
H32A H 0.309682 0.063955 0.736870 0.131 Uiso 1 1 calc R U . . .
H32B H 0.387295 0.098413 0.764499 0.131 Uiso 1 1 calc R U . . .
H32C H 0.356370 0.122306 0.715733 0.131 Uiso 1 1 calc R U . . .
C33 C 0.6047(5) 0.3810(4) 0.6146(3) 0.091(3) Uani 1 1 d . . . . .
H33A H 0.605378 0.401954 0.585467 0.136 Uiso 1 1 calc R U . . .
H33B H 0.575034 0.341716 0.610929 0.136 Uiso 1 1 calc R U . . .
H33C H 0.666146 0.374839 0.625622 0.136 Uiso 1 1 calc R U . . .
C34 C 0.0745(3) 0.0621(2) 0.60432(15) 0.0343(10) Uani 1 1 d . . . . .
C35 C 0.1342(5) 0.0281(3) 0.6302(2) 0.0685(19) Uani 1 1 d . . . . .
H35 H 0.169753 0.047723 0.652669 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1437(5) -0.0354(3) 0.6240(2) 0.0720(19) Uani 1 1 d . . . . .
H36 H 0.183003 -0.057830 0.643103 0.086 Uiso 1 1 calc R U . . .
C37 C 0.0959(5) -0.0643(3) 0.5903(2) 0.0625(17) Uani 1 1 d . . . . .
H37 H 0.107211 -0.105532 0.583344 0.075 Uiso 1 1 calc R U . . .
C38 C 0.0289(6) -0.0310(3) 0.5658(2) 0.0696(19) Uani 1 1 d . . . . .
H38 H -0.009043 -0.051315 0.544746 0.084 Uiso 1 1 calc R U . . .
C39 C 0.0185(5) 0.0324(3) 0.5728(2) 0.0587(15) Uani 1 1 d . . . . .
H39 H -0.025780 0.054381 0.556334 0.070 Uiso 1 1 calc R U . . .
C40 C -0.0187(3) 0.1744(2) 0.57481(17) 0.0431(11) Uani 1 1 d . . . . .
C41 C 0.0069(5) 0.1789(3) 0.5305(2) 0.0682(19) Uani 1 1 d . . . . .
H41 H 0.065006 0.166049 0.522711 0.082 Uiso 1 1 calc R U . . .
C42 C -0.0511(6) 0.2021(4) 0.4966(2) 0.081(3) Uani 1 1 d . . . . .
H42 H -0.032582 0.201443 0.466269 0.097 Uiso 1 1 calc R U . . .
C43 C -0.1318(7) 0.2250(4) 0.5060(3) 0.089(3) Uani 1 1 d . . . . .
H43 H -0.170673 0.239083 0.482526 0.107 Uiso 1 1 calc R U . . .
C44 C -0.1571(6) 0.2277(5) 0.5507(4) 0.105(3) Uani 1 1 d . . . . .
H44 H -0.212062 0.246183 0.558183 0.126 Uiso 1 1 calc R U . . .
C45 C -0.0998(5) 0.2025(4) 0.5859(3) 0.077(2) Uani 1 1 d . . . . .
H45 H -0.116946 0.204937 0.616435 0.092 Uiso 1 1 calc R U . . .
C46 C -0.0047(3) 0.1438(2) 0.66994(15) 0.0347(10) Uani 1 1 d . . . . .
C47 C -0.0162(4) 0.1985(3) 0.6935(2) 0.0564(15) Uani 1 1 d . . . . .
H47 H 0.010446 0.234465 0.682497 0.068 Uiso 1 1 calc R U . . .
C48 C -0.0665(4) 0.2010(3) 0.7329(3) 0.072(2) Uani 1 1 d . . . . .
H48 H -0.075728 0.238699 0.747376 0.086 Uiso 1 1 calc R U . . .
C49 C -0.1027(4) 0.1482(4) 0.7507(2) 0.0687(19) Uani 1 1 d . . . . .
H49 H -0.134996 0.149612 0.777776 0.082 Uiso 1 1 calc R U . . .
C50 C -0.0913(5) 0.0939(3) 0.7286(2) 0.077(2) Uani 1 1 d . . . . .
H50 H -0.115828 0.057923 0.740678 0.093 Uiso 1 1 calc R U . . .
C51 C -0.0432(5) 0.0913(3) 0.68808(19) 0.0587(16) Uani 1 1 d . . . . .
H51 H -0.036848 0.053674 0.673010 0.070 Uiso 1 1 calc R U . . .
C52 C 0.1986(4) 0.3836(2) 0.76114(19) 0.0462(12) Uani 1 1 d . . . . .
C53 C 0.1486(5) 0.3302(4) 0.7584(3) 0.086(3) Uani 1 1 d . . . . .
H53 H 0.167442 0.298300 0.739384 0.103 Uiso 1 1 calc R U . . .
C54 C 0.0701(6) 0.3230(5) 0.7837(4) 0.114(4) Uani 1 1 d . . . . .
H54 H 0.036962 0.286417 0.781731 0.136 Uiso 1 1 calc R U . . .
C55 C 0.0413(6) 0.3702(5) 0.8116(4) 0.115(4) Uani 1 1 d . . . . .
H55 H -0.014107 0.367045 0.826355 0.138 Uiso 1 1 calc R U . . .
C56 C 0.0932(5) 0.4205(3) 0.8175(2) 0.072(2) Uani 1 1 d . . . . .
H56 H 0.075498 0.451428 0.837692 0.087 Uiso 1 1 calc R U . . .
C57 C 0.1730(5) 0.4267(3) 0.7938(2) 0.0584(15) Uani 1 1 d . . . . .
H57 H 0.210535 0.460501 0.799802 0.070 Uiso 1 1 calc R U . . .
C58 C 0.3184(3) 0.4707(2) 0.72272(17) 0.0398(11) Uani 1 1 d . . . . .
C59 C 0.2676(4) 0.4961(2) 0.68661(18) 0.0484(13) Uani 1 1 d . . . . .
H59 H 0.230163 0.470749 0.668557 0.058 Uiso 1 1 calc R U . . .
C60 C 0.2724(4) 0.5587(3) 0.6773(2) 0.0561(14) Uani 1 1 d . . . . .
H60 H 0.238308 0.575372 0.652944 0.067 Uiso 1 1 calc R U . . .
C61 C 0.3276(5) 0.5965(3) 0.7040(2) 0.0622(16) Uani 1 1 d . . . . .
H61 H 0.330911 0.638610 0.697877 0.075 Uiso 1 1 calc R U . . .
C62 C 0.3769(5) 0.5718(3) 0.7392(3) 0.075(2) Uani 1 1 d . . . . .
H62 H 0.414454 0.597253 0.757050 0.090 Uiso 1 1 calc R U . . .
C63 C 0.3726(5) 0.5092(3) 0.7493(2) 0.0618(16) Uani 1 1 d . . . . .
H63 H 0.406218 0.493227 0.774024 0.074 Uiso 1 1 calc R U . . .
C64 C 0.3907(4) 0.3683(2) 0.77681(16) 0.0404(11) Uani 1 1 d . . . . .
C65 C 0.3689(4) 0.3480(3) 0.81994(19) 0.0531(13) Uani 1 1 d . . . . .
H65 H 0.308081 0.346655 0.828307 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4367(5) 0.3293(3) 0.8514(2) 0.0627(16) Uani 1 1 d . . . . .
H66 H 0.420546 0.314893 0.880197 0.075 Uiso 1 1 calc R U . . .
C67 C 0.5252(5) 0.3318(3) 0.8404(2) 0.0650(17) Uani 1 1 d . . . . .
H67 H 0.569934 0.318197 0.861160 0.078 Uiso 1 1 calc R U . . .
C68 C 0.5491(5) 0.3547(3) 0.7983(2) 0.0641(16) Uani 1 1 d . . . . .
H68 H 0.610360 0.359105 0.791361 0.077 Uiso 1 1 calc R U . . .
C69 C 0.4825(4) 0.3712(3) 0.7661(2) 0.0582(15) Uani 1 1 d . . . . .
H69 H 0.499274 0.384393 0.737072 0.070 Uiso 1 1 calc R U . . .
C71A C 0.1775(8) 0.5212(5) 0.4861(4) 0.041(4) Uani 0.319(4) 1 d G . P B 2
H71A H 0.135190 0.507629 0.464129 0.050 Uiso 0.319(4) 1 calc R U P B 2
C72A C 0.2054(8) 0.5827(4) 0.4866(4) 0.055(5) Uani 0.319(4) 1 d G . P B 2
H72A H 0.181691 0.610201 0.464844 0.066 Uiso 0.319(4) 1 calc R U P B 2
C73A C 0.2687(9) 0.6030(4) 0.5195(5) 0.059(6) Uani 0.319(4) 1 d G . P B 2
H73A H 0.287327 0.644104 0.519750 0.070 Uiso 0.319(4) 1 calc R U P B 2
C74A C 0.3041(9) 0.5618(6) 0.5519(4) 0.058(6) Uani 0.319(4) 1 d G . P B 2
H74A H 0.346463 0.575435 0.573941 0.069 Uiso 0.319(4) 1 calc R U P B 2
C75A C 0.2763(9) 0.5004(5) 0.5515(4) 0.048(5) Uani 0.319(4) 1 d G . P B 2
H75A H 0.299964 0.472862 0.573227 0.057 Uiso 0.319(4) 1 calc R U P B 2
C70A C 0.2130(9) 0.4801(4) 0.5186(4) 0.055(7) Uani 0.319(4) 1 d G . P B 2
C75 C 0.1512(3) 0.5210(2) 0.5515(2) 0.050(2) Uani 0.681(4) 1 d G . P B 1
H75 H 0.090479 0.513989 0.558466 0.060 Uiso 0.681(4) 1 calc R U P B 1
C74 C 0.1871(4) 0.5804(2) 0.5546(2) 0.057(2) Uani 0.681(4) 1 d G . P B 1
H74 H 0.150358 0.613140 0.563528 0.068 Uiso 0.681(4) 1 calc R U P B 1
C73 C 0.2778(4) 0.5909(2) 0.5442(3) 0.073(4) Uani 0.681(4) 1 d G . P B 1
H73 H 0.301791 0.630624 0.546273 0.087 Uiso 0.681(4) 1 calc R U P B 1
C72 C 0.3326(3) 0.5419(3) 0.5309(3) 0.082(4) Uani 0.681(4) 1 d G . P B 1
H72 H 0.393347 0.548958 0.523953 0.099 Uiso 0.681(4) 1 calc R U P B 1
C71 C 0.2968(4) 0.4825(3) 0.5278(3) 0.064(3) Uani 0.681(4) 1 d G . P B 1
H71 H 0.333469 0.449806 0.518890 0.076 Uiso 0.681(4) 1 calc R U P B 1
C70 C 0.2060(4) 0.47207(19) 0.5382(3) 0.047(3) Uani 0.681(4) 1 d G . P B 1
C77A C 0.1621(13) 0.3828(8) 0.4312(6) 0.052(4) Uani 0.319(4) 1 d . . P B 2
H77A H 0.224835 0.388980 0.432252 0.062 Uiso 0.319(4) 1 calc R U P B 2
C78 C 0.0778(4) 0.4379(3) 0.40061(15) 0.055(2) Uani 0.681(4) 1 d G . P B 1
H78 H 0.078821 0.472073 0.381195 0.067 Uiso 0.681(4) 1 calc R U P B 1
C79 C 0.0378(5) 0.3830(4) 0.38567(16) 0.066(3) Uani 0.681(4) 1 d G . P B 1
H79 H 0.011921 0.380446 0.356253 0.079 Uiso 0.681(4) 1 calc R U P B 1
C80 C 0.0363(6) 0.3320(3) 0.4147(2) 0.093(5) Uani 0.681(4) 1 d G . P B 1
H80 H 0.009469 0.295243 0.404686 0.112 Uiso 0.681(4) 1 calc R U P B 1
C81 C 0.0749(5) 0.3358(2) 0.4586(2) 0.082(4) Uani 0.681(4) 1 d G . P B 1
H81 H 0.073917 0.301667 0.478062 0.098 Uiso 0.681(4) 1 calc R U P B 1
C76 C 0.1150(3) 0.3907(2) 0.47359(13) 0.0464(12) Uani 1 1 d G . . . .
C77 C 0.1165(3) 0.44177(18) 0.44457(16) 0.0450(18) Uani 0.681(4) 1 d G . P B 1
H77 H 0.143270 0.478497 0.454572 0.054 Uiso 0.681(4) 1 calc R U P B 1
C78A C 0.1236(17) 0.3669(9) 0.3894(7) 0.066(6) Uani 0.319(4) 1 d . . P B 2
H78A H 0.157044 0.366277 0.362583 0.079 Uiso 0.319(4) 1 calc R U P B 2
C79A C 0.031(2) 0.3518(9) 0.3897(11) 0.064(7) Uani 0.319(4) 1 d . . P B 2
H79A H 0.003401 0.337900 0.362556 0.077 Uiso 0.319(4) 1 calc R U P B 2
C80A C -0.0188(17) 0.3564(10) 0.4263(7) 0.060(6) Uani 0.319(4) 1 d . . P B 2
H80A H -0.080673 0.347238 0.424301 0.072 Uiso 0.319(4) 1 calc R U P B 2
C81A C 0.0183(12) 0.3739(8) 0.4661(6) 0.047(4) Uani 0.319(4) 1 d . . P B 2
H81A H -0.019539 0.375654 0.491260 0.057 Uiso 0.319(4) 1 calc R U P B 2
C82 C 0.0664(11) 0.3893(6) 0.5695(6) 0.037(3) Uani 0.681(4) 1 d . . P B 1
C82A C 0.079(3) 0.4108(11) 0.5660(12) 0.035(6) Uani 0.319(4) 1 d . . P B 2
C83 C -0.0242(6) 0.3951(4) 0.5530(3) 0.057(2) Uani 0.681(4) 1 d . . P B 1
H83 H -0.035750 0.402948 0.521988 0.068 Uiso 0.681(4) 1 calc R U P B 1
C83A C 0.0506(11) 0.4651(9) 0.5843(5) 0.047(4) Uani 0.319(4) 1 d . . P B 2
H83A H 0.076523 0.501795 0.574267 0.056 Uiso 0.319(4) 1 calc R U P B 2
C84 C -0.0967(6) 0.3891(4) 0.5829(4) 0.063(2) Uani 0.681(4) 1 d . . P B 1
H84 H -0.156467 0.392187 0.571733 0.075 Uiso 0.681(4) 1 calc R U P B 1
C84A C -0.0154(14) 0.4676(10) 0.6170(8) 0.067(6) Uani 0.319(4) 1 d . . P B 2
H84A H -0.032733 0.505365 0.629342 0.080 Uiso 0.319(4) 1 calc R U P B 2
C85 C -0.0798(11) 0.3787(6) 0.6282(6) 0.066(4) Uani 0.681(4) 1 d . . P B 1
H85 H -0.128133 0.373757 0.647983 0.079 Uiso 0.681(4) 1 calc R U P B 1
C85A C -0.059(2) 0.4092(15) 0.6326(8) 0.070(8) Uani 0.319(4) 1 d . . P B 2
H85A H -0.108461 0.409866 0.651962 0.085 Uiso 0.319(4) 1 calc R U P B 2
C86 C 0.0105(7) 0.3754(5) 0.6456(4) 0.058(2) Uani 0.681(4) 1 d . . P B 1
H86 H 0.021915 0.370861 0.676958 0.070 Uiso 0.681(4) 1 calc R U P B 1
C86A C -0.024(2) 0.3562(10) 0.6179(9) 0.067(6) Uani 0.319(4) 1 d . . P B 2
H86A H -0.044056 0.318906 0.630107 0.080 Uiso 0.319(4) 1 calc R U P B 2
C87 C 0.0809(6) 0.3790(4) 0.6159(3) 0.052(2) Uani 0.681(4) 1 d . . P B 1
H87 H 0.140261 0.374417 0.627224 0.062 Uiso 0.681(4) 1 calc R U P B 1
C87A C 0.0421(12) 0.3566(10) 0.5841(6) 0.045(4) Uani 0.319(4) 1 d . . P B 2
H87A H 0.062551 0.318815 0.573061 0.054 Uiso 0.319(4) 1 calc R U P B 2
C88 C 0.5177(4) 0.1867(3) 0.55009(18) 0.0547(13) Uani 1 1 d . U . . .
C89 C 0.5334(11) 0.2341(9) 0.5303(6) 0.073(3) Uani 0.624(14) 1 d . U P C 1
H89 H 0.515441 0.271378 0.543211 0.088 Uiso 0.624(14) 1 calc R U P C 1
C89A C 0.5095(18) 0.2477(14) 0.5247(10) 0.073(3) Uani 0.376(14) 1 d . U P C 2
H89A H 0.473866 0.278209 0.537967 0.088 Uiso 0.376(14) 1 calc R U P C 2
C90 C 0.5804(10) 0.2349(8) 0.4862(5) 0.081(3) Uani 0.624(14) 1 d . U P C 1
H90 H 0.587310 0.271780 0.470244 0.097 Uiso 0.624(14) 1 calc R U P C 1
C90A C 0.5488(17) 0.2617(13) 0.4850(8) 0.079(3) Uani 0.376(14) 1 d . U P C 2
H90A H 0.540558 0.300161 0.471150 0.095 Uiso 0.376(14) 1 calc R U P C 2
C91 C 0.6122(10) 0.1835(9) 0.4696(5) 0.075(3) Uani 0.624(14) 1 d . U P C 1
H91 H 0.646492 0.183874 0.443140 0.090 Uiso 0.624(14) 1 calc R U P C 1
C91A C 0.6020(17) 0.2168(14) 0.4654(9) 0.079(3) Uani 0.376(14) 1 d . U P C 2
H91A H 0.632366 0.225714 0.438515 0.094 Uiso 0.376(14) 1 calc R U P C 2
C92 C 0.5942(9) 0.1274(8) 0.4920(4) 0.075(3) Uani 0.624(14) 1 d . U P C 1
H92 H 0.615467 0.090627 0.479646 0.090 Uiso 0.624(14) 1 calc R U P C 1
C92A C 0.6114(17) 0.1579(15) 0.4851(9) 0.076(3) Uani 0.376(14) 1 d . U P C 2
H92A H 0.641410 0.126505 0.469643 0.091 Uiso 0.376(14) 1 calc R U P C 2
C93 C 0.5454(9) 0.1260(7) 0.5322(4) 0.068(2) Uani 0.624(14) 1 d . U P C 1
H93 H 0.531076 0.089181 0.546840 0.082 Uiso 0.624(14) 1 calc R U P C 1
C93A C 0.5738(16) 0.1468(13) 0.5298(8) 0.070(3) Uani 0.376(14) 1 d . U P C 2
H93A H 0.589248 0.110353 0.545107 0.084 Uiso 0.376(14) 1 calc R U P C 2
C94 C 0.4371(3) 0.10338(14) 0.61359(15) 0.0546(14) Uani 1 1 d G . . . .
C99 C 0.4918(3) 0.0643(2) 0.64029(18) 0.100(3) Uani 1 1 d G . . . .
H99 H 0.540823 0.080283 0.657215 0.120 Uiso 1 1 calc R U . . .
C98 C 0.4730(5) 0.00130(19) 0.6417(2) 0.135(5) Uani 1 1 d G . . . .
H98 H 0.509571 -0.024856 0.659543 0.162 Uiso 1 1 calc R U . . .
C97 C 0.3997(5) -0.02261(15) 0.6164(2) 0.139(5) Uani 1 1 d G . . . .
H97 H 0.387158 -0.064755 0.617313 0.166 Uiso 1 1 calc R U . . .
C96 C 0.3451(4) 0.01648(19) 0.58968(19) 0.089(3) Uani 1 1 d G . . . .
H96 H 0.295997 0.000485 0.572757 0.106 Uiso 1 1 calc R U . . .
C95 C 0.3638(3) 0.07947(17) 0.58829(15) 0.0639(17) Uani 1 1 d G . . . .
H95 H 0.327248 0.105624 0.570429 0.077 Uiso 1 1 calc R U . . .
C100 C 0.5539(3) 0.2023(2) 0.64652(18) 0.0442(12) Uani 1 1 d . . . . .
C101 C 0.5305(4) 0.2233(3) 0.69022(19) 0.0503(13) Uani 1 1 d . . . . .
H101 H 0.469575 0.230401 0.696700 0.060 Uiso 1 1 calc R U . . .
C102 C 0.5967(4) 0.2335(3) 0.7238(2) 0.0602(16) Uani 1 1 d . . . . .
H102 H 0.580098 0.247021 0.752755 0.072 Uiso 1 1 calc R U . . .
C103 C 0.6858(5) 0.2239(4) 0.7147(3) 0.085(2) Uani 1 1 d . . . . .
H103 H 0.730752 0.233136 0.736670 0.102 Uiso 1 1 calc R U . . .
C104 C 0.7082(5) 0.2009(5) 0.6736(3) 0.108(4) Uani 1 1 d . . . . .
H104 H 0.768995 0.192210 0.667879 0.129 Uiso 1 1 calc R U . . .
C105 C 0.6423(4) 0.1898(4) 0.6392(3) 0.082(2) Uani 1 1 d . . . . .
H105 H 0.659587 0.173693 0.611017 0.098 Uiso 1 1 calc R U . . .
P5 P -0.20594(9) 0.26074(6) 0.85991(4) 0.0375(3) Uani 1 1 d . . . . .
F1 F -0.2492(2) 0.32623(15) 0.86933(15) 0.0670(10) Uani 1 1 d . . . . .
F2 F -0.2492(5) 0.2345(2) 0.90425(17) 0.122(2) Uani 1 1 d . . . . .
F3 F -0.2930(3) 0.2428(2) 0.83042(19) 0.1013(17) Uani 1 1 d . . . . .
F4 F -0.1641(3) 0.19411(17) 0.85072(13) 0.0737(11) Uani 1 1 d . . . . .
F5 F -0.1607(4) 0.2860(3) 0.81527(16) 0.1097(17) Uani 1 1 d . . . . .
F6 F -0.1169(3) 0.27985(19) 0.88798(16) 0.0861(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.4908(7) . ?
Cu1 Cu3 2.5121(8) . ?
Cu1 Cu4 2.4860(7) . ?
Cu1 P1 2.2247(13) . ?
Cu1 C1 2.165(5) . ?
Cu1 C11 2.109(5) . ?
Cu1 C21 2.129(4) . ?
Cu2 P2 2.2441(12) . ?
Cu2 C1 1.983(5) . ?
Cu2 C21 2.131(4) . ?
Cu2 C22 2.118(4) . ?
Cu3 P3 2.2400(15) . ?
Cu3 C1 2.149(5) . ?
Cu3 C2 2.154(11) . ?
Cu3 C2A 2.37(2) . ?
Cu3 C11 2.012(5) . ?
Cu4 P4 2.2301(13) . ?
Cu4 C11 2.108(5) . ?
Cu4 C12 2.231(5) . ?
Cu4 C21 2.015(4) . ?
P1 C88 1.804(5) . ?
P1 C94 1.857(3) . ?
P1 C100 1.826(5) . ?
P2 C34 1.826(5) . ?
P2 C40 1.820(5) . ?
P2 C46 1.816(5) . ?
P3 C70A 1.981(8) . ?
P3 C70 1.766(4) . ?
P3 C76 1.797(4) . ?
P3 C82 1.883(15) . ?
P3 C82A 1.70(4) . ?
P4 C52 1.814(5) . ?
P4 C58 1.819(5) . ?
P4 C64 1.822(5) . ?
N1 C3 1.402(13) . ?
N1 C4 1.490(17) . ?
N1 C31 1.478(12) . ?
N1A C3A 1.36(3) . ?
N1A C4A 1.434(17) . ?
N1A C11A 1.403(18) . ?
N2 C23 1.421(7) . ?
N2 C24 1.386(9) . ?
N2 C32 1.507(10) . ?
N3 C13 1.469(9) . ?
N3 C14 1.488(9) . ?
N3 C33 1.410(10) . ?
C1 C2 1.209(12) . ?
C1 C2A 1.30(3) . ?
C2 C3 1.486(14) . ?
C2A C3A 1.50(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.537(17) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.413(15) . ?
C5 C6 1.394(16) . ?
C5 C10 1.386(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(17) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C6A C5A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C5A 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.401(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.45(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.302(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.232(7) . ?
C11A H11A 0.9602 . ?
C11A H11B 0.9604 . ?
C11A H11C 0.9600 . ?
C12 C13 1.478(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.495(11) . ?
C15 C16 1.440(12) . ?
C15 C20 1.349(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.294(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.333(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.229(6) . ?
C22 C23 1.504(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.553(10) . ?
C25 C26 1.393(11) . ?
C25 C30 1.400(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.399(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.402(11) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.359(8) . ?
C34 C39 1.376(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.347(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.400(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.354(8) . ?
C40 C45 1.381(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.318(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.363(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.419(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(7) . ?
C46 C51 1.377(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.366(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.349(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.389(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(9) . ?
C52 C57 1.388(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.337(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.387(7) . ?
C58 C63 1.376(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.384(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.378(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.350(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.374(8) . ?
C64 C69 1.390(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.397(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.346(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.373(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.386(8) . ?
C69 H69 0.9300 . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C71A C70A 1.3900 . ?
C72A H72A 0.9300 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9300 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9300 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9300 . ?
C75A C70A 1.3900 . ?
C75 H75 0.9300 . ?
C75 C74 1.3900 . ?
C75 C70 1.3900 . ?
C74 H74 0.9300 . ?
C74 C73 1.3900 . ?
C73 H73 0.9300 . ?
C73 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C77A H77A 0.9300 . ?
C77A C76 1.437(17) . ?
C77A C78A 1.37(3) . ?
C78 H78 0.9300 . ?
C78 C79 1.3900 . ?
C78 C77 1.3900 . ?
C79 H79 0.9300 . ?
C79 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C76 1.3900 . ?
C76 C77 1.3900 . ?
C76 C81A 1.477(17) . ?
C77 H77 0.9300 . ?
C78A H78A 0.9300 . ?
C78A C79A 1.40(4) . ?
C79A H79A 0.9300 . ?
C79A C80A 1.31(4) . ?
C80A H80A 0.9300 . ?
C80A C81A 1.32(3) . ?
C81A H81A 0.9300 . ?
C82 C83 1.409(18) . ?
C82 C87 1.380(18) . ?
C82A C83A 1.36(4) . ?
C82A C87A 1.40(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.395(13) . ?
C83A H83A 0.9300 . ?
C83A C84A 1.37(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.355(18) . ?
C84A H84A 0.9300 . ?
C84A C85A 1.49(4) . ?
C85 H85 0.9300 . ?
C85 C86 1.409(19) . ?
C85A H85A 0.9300 . ?
C85A C86A 1.33(4) . ?
C86 H86 0.9300 . ?
C86 C87 1.363(13) . ?
C86A H86A 0.9300 . ?
C86A C87A 1.40(3) . ?
C87 H87 0.9300 . ?
C87A H87A 0.9300 . ?
C88 C89 1.201(19) . ?
C88 C89A 1.52(3) . ?
C88 C93 1.471(15) . ?
C88 C93A 1.34(2) . ?
C89 H89 0.9300 . ?
C89 C90 1.47(2) . ?
C89A H89A 0.9300 . ?
C89A C90A 1.34(3) . ?
C90 H90 0.9300 . ?
C90 C91 1.30(2) . ?
C90A H90A 0.9300 . ?
C90A C91A 1.38(3) . ?
C91 H91 0.9300 . ?
C91 C92 1.403(19) . ?
C91A H91A 0.9300 . ?
C91A C92A 1.40(3) . ?
C92 H92 0.9300 . ?
C92 C93 1.385(15) . ?
C92A H92A 0.9300 . ?
C92A C93A 1.44(3) . ?
C93 H93 0.9300 . ?
C93A H93A 0.9300 . ?
C94 C99 1.3900 . ?
C94 C95 1.3900 . ?
C99 H99 0.9300 . ?
C99 C98 1.3900 . ?
C98 H98 0.9300 . ?
C98 C97 1.3900 . ?
C97 H97 0.9300 . ?
C97 C96 1.3900 . ?
C96 H96 0.9300 . ?
C96 C95 1.3900 . ?
C95 H95 0.9300 . ?
C100 C101 1.400(7) . ?
C100 C105 1.347(8) . ?
C101 H101 0.9300 . ?
C101 C102 1.380(8) . ?
C102 H102 0.9300 . ?
C102 C103 1.355(10) . ?
C103 H103 0.9300 . ?
C103 C104 1.344(11) . ?
C104 H104 0.9300 . ?
C104 C105 1.398(10) . ?
C105 H105 0.9300 . ?
P5 F1 1.578(3) . ?
P5 F2 1.558(4) . ?
P5 F3 1.571(4) . ?
P5 F4 1.591(3) . ?
P5 F5 1.569(4) . ?
P5 F6 1.580(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu1 Cu3 87.46(2) . . ?
Cu4 Cu1 Cu2 95.32(2) . . ?
Cu4 Cu1 Cu3 87.03(2) . . ?
P1 Cu1 Cu2 116.91(4) . . ?
P1 Cu1 Cu3 134.26(4) . . ?
P1 Cu1 Cu4 124.84(4) . . ?
C1 Cu1 Cu2 49.81(13) . . ?
C1 Cu1 Cu3 54.09(12) . . ?
C1 Cu1 Cu4 123.13(14) . . ?
C1 Cu1 P1 111.69(14) . . ?
C11 Cu1 Cu2 123.95(13) . . ?
C11 Cu1 Cu3 50.70(13) . . ?
C11 Cu1 Cu4 53.85(12) . . ?
C11 Cu1 P1 119.07(14) . . ?
C11 Cu1 C1 104.78(18) . . ?
C11 Cu1 C21 103.25(17) . . ?
C21 Cu1 Cu2 54.27(12) . . ?
C21 Cu1 Cu3 111.67(12) . . ?
C21 Cu1 Cu4 51.06(12) . . ?
C21 Cu1 P1 113.96(12) . . ?
C21 Cu1 C1 102.33(18) . . ?
P2 Cu2 Cu1 166.71(4) . . ?
C1 Cu2 Cu1 56.51(13) . . ?
C1 Cu2 P2 111.71(13) . . ?
C1 Cu2 C21 108.71(18) . . ?
C1 Cu2 C22 140.84(19) . . ?
C21 Cu2 Cu1 54.17(12) . . ?
C21 Cu2 P2 138.79(12) . . ?
C22 Cu2 Cu1 84.36(13) . . ?
C22 Cu2 P2 107.36(14) . . ?
C22 Cu2 C21 33.62(17) . . ?
P3 Cu3 Cu1 159.67(5) . . ?
P3 Cu3 C2A 119.3(6) . . ?
C1 Cu3 Cu1 54.68(12) . . ?
C1 Cu3 P3 129.07(13) . . ?
C1 Cu3 C2 32.6(3) . . ?
C1 Cu3 C2A 32.9(6) . . ?
C2 Cu3 Cu1 83.0(3) . . ?
C2 Cu3 P3 108.4(3) . . ?
C2A Cu3 Cu1 74.9(6) . . ?
C11 Cu3 Cu1 54.22(13) . . ?
C11 Cu3 P3 117.25(14) . . ?
C11 Cu3 C1 108.90(18) . . ?
C11 Cu3 C2 134.3(3) . . ?
C11 Cu3 C2A 122.5(6) . . ?
P4 Cu4 Cu1 169.80(4) . . ?
P4 Cu4 C12 106.43(13) . . ?
C11 Cu4 Cu1 53.90(13) . . ?
C11 Cu4 P4 135.97(13) . . ?
C11 Cu4 C12 32.85(18) . . ?
C12 Cu4 Cu1 82.19(13) . . ?
C21 Cu4 Cu1 55.26(12) . . ?
C21 Cu4 P4 115.83(13) . . ?
C21 Cu4 C11 107.37(17) . . ?
C21 Cu4 C12 137.44(18) . . ?
C88 P1 Cu1 115.9(2) . . ?
C88 P1 C94 102.5(3) . . ?
C88 P1 C100 104.2(3) . . ?
C94 P1 Cu1 114.47(16) . . ?
C100 P1 Cu1 114.77(16) . . ?
C100 P1 C94 103.3(2) . . ?
C34 P2 Cu2 115.06(16) . . ?
C40 P2 Cu2 113.10(17) . . ?
C40 P2 C34 105.8(2) . . ?
C46 P2 Cu2 114.66(15) . . ?
C46 P2 C34 103.8(2) . . ?
C46 P2 C40 103.2(2) . . ?
C70A P3 Cu3 120.6(4) . . ?
C70 P3 Cu3 115.8(2) . . ?
C70 P3 C76 107.9(3) . . ?
C70 P3 C82 104.4(5) . . ?
C76 P3 Cu3 119.85(17) . . ?
C76 P3 C70A 92.2(4) . . ?
C76 P3 C82 103.8(5) . . ?
C82 P3 Cu3 103.1(4) . . ?
C82A P3 Cu3 113.7(10) . . ?
C82A P3 C70A 101.3(9) . . ?
C82A P3 C76 105.7(12) . . ?
C52 P4 Cu4 117.33(18) . . ?
C52 P4 C58 102.0(2) . . ?
C52 P4 C64 104.0(2) . . ?
C58 P4 Cu4 114.98(16) . . ?
C58 P4 C64 105.8(2) . . ?
C64 P4 Cu4 111.35(16) . . ?
C3 N1 C4 103.4(10) . . ?
C3 N1 C31 106.8(9) . . ?
C31 N1 C4 107.9(9) . . ?
C3A N1A C4A 119.5(17) . . ?
C3A N1A C11A 101(2) . . ?
C11A N1A C4A 104(2) . . ?
C23 N2 C32 107.4(6) . . ?
C24 N2 C23 118.6(6) . . ?
C24 N2 C32 109.1(7) . . ?
C13 N3 C14 108.7(6) . . ?
C33 N3 C13 114.8(7) . . ?
C33 N3 C14 109.7(7) . . ?
Cu2 C1 Cu1 73.67(15) . . ?
Cu2 C1 Cu3 113.6(2) . . ?
Cu3 C1 Cu1 71.24(14) . . ?
C2 C1 Cu1 131.8(6) . . ?
C2 C1 Cu2 152.7(7) . . ?
C2 C1 Cu3 74.0(6) . . ?
C2A C1 Cu1 116.0(11) . . ?
C2A C1 Cu2 163.3(11) . . ?
C2A C1 Cu3 83.0(11) . . ?
C1 C2 Cu3 73.4(6) . . ?
C1 C2 C3 163.5(10) . . ?
C3 C2 Cu3 122.6(7) . . ?
C1 C2A Cu3 64.2(10) . . ?
C1 C2A C3A 172(2) . . ?
C3A C2A Cu3 123.4(15) . . ?
N1 C3 C2 110.2(8) . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1A C3A C2A 122.0(18) . . ?
N1A C3A H3AA 106.8 . . ?
N1A C3A H3AB 106.8 . . ?
C2A C3A H3AA 106.8 . . ?
C2A C3A H3AB 106.8 . . ?
H3AA C3A H3AB 106.7 . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
N1 C4 C5 111.8(11) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
N1A C4A H4AA 108.1 . . ?
N1A C4A H4AB 108.1 . . ?
H4AA C4A H4AB 107.3 . . ?
C5A C4A N1A 116.8(17) . . ?
C5A C4A H4AA 108.1 . . ?
C5A C4A H4AB 108.1 . . ?
C6 C5 C4 117.2(11) . . ?
C10 C5 C4 124.1(12) . . ?
C10 C5 C6 118.7(12) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.3(12) . . ?
C7 C6 H6 120.8 . . ?
C7A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C5A 120.0 . . ?
C5A C10A H10A 120.0 . . ?
C6A C5A C4A 118.8(10) . . ?
C10A C5A C4A 119.7(10) . . ?
C10A C5A C6A 120.0 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(14) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 121.3 . . ?
C7 C8 C9 117.4(13) . . ?
C9 C8 H8 121.3 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(13) . . ?
C10 C9 H9 120.7 . . ?
C5 C10 H10 117.8 . . ?
C9 C10 C5 124.3(14) . . ?
C9 C10 H10 117.8 . . ?
Cu3 C11 Cu1 75.08(16) . . ?
Cu3 C11 Cu4 113.3(2) . . ?
Cu4 C11 Cu1 72.25(14) . . ?
C12 C11 Cu1 135.1(4) . . ?
C12 C11 Cu3 149.4(4) . . ?
C12 C11 Cu4 79.1(3) . . ?
N1A C11A H11A 108.0 . . ?
N1A C11A H11B 109.7 . . ?
N1A C11A H11C 110.7 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.4 . . ?
H11B C11A H11C 109.5 . . ?
C11 C12 Cu4 68.1(3) . . ?
C11 C12 C13 163.4(5) . . ?
C13 C12 Cu4 128.5(4) . . ?
N3 C13 C12 113.0(5) . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
N3 C14 C15 114.9(7) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C16 C15 C14 123.8(8) . . ?
C20 C15 C14 122.3(8) . . ?
C20 C15 C16 113.4(9) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(10) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 116.7 . . ?
C16 C17 C18 126.6(11) . . ?
C18 C17 H17 116.7 . . ?
C17 C18 H18 122.2 . . ?
C17 C18 C19 115.6(9) . . ?
C19 C18 H18 122.2 . . ?
C18 C19 H19 121.3 . . ?
C20 C19 C18 117.3(10) . . ?
C20 C19 H19 121.3 . . ?
C15 C20 H20 116.1 . . ?
C19 C20 C15 127.8(10) . . ?
C19 C20 H20 116.1 . . ?
Cu1 C21 Cu2 71.56(13) . . ?
Cu4 C21 Cu1 73.68(14) . . ?
Cu4 C21 Cu2 125.0(2) . . ?
C22 C21 Cu1 133.7(4) . . ?
C22 C21 Cu2 72.6(3) . . ?
C22 C21 Cu4 152.6(4) . . ?
C21 C22 Cu2 73.8(3) . . ?
C21 C22 C23 159.4(5) . . ?
C23 C22 Cu2 126.9(3) . . ?
N2 C23 C22 115.6(5) . . ?
N2 C23 H23A 108.4 . . ?
N2 C23 H23B 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
N2 C24 H24A 109.4 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 C25 110.9(6) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C26 C25 C24 118.4(7) . . ?
C26 C25 C30 118.1(7) . . ?
C30 C25 C24 123.5(7) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(9) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(9) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(9) . . ?
C30 C29 H29 120.9 . . ?
C25 C30 C29 121.9(9) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P2 118.5(4) . . ?
C35 C34 C39 118.9(5) . . ?
C39 C34 P2 122.1(4) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(6) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(6) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 119.4(6) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 P2 119.5(5) . . ?
C41 C40 C45 116.7(6) . . ?
C45 C40 P2 123.0(5) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.7(7) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.1(8) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.7 . . ?
C42 C43 C44 118.5(7) . . ?
C44 C43 H43 120.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(9) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 120.0(8) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 P2 119.0(4) . . ?
C51 C46 P2 123.6(4) . . ?
C51 C46 C47 117.4(5) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.3(6) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(6) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 120.8(5) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 P4 119.3(4) . . ?
C53 C52 C57 116.9(6) . . ?
C57 C52 P4 122.4(5) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(6) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(8) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(7) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.1(6) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.2 . . ?
C56 C57 C52 121.6(6) . . ?
C56 C57 H57 119.2 . . ?
C59 C58 P4 116.8(4) . . ?
C63 C58 P4 124.4(4) . . ?
C63 C58 C59 118.8(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(5) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.5(6) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.4(6) . . ?
C63 C62 H62 119.3 . . ?
C58 C63 C62 119.9(6) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 P4 123.9(4) . . ?
C65 C64 C69 117.8(5) . . ?
C69 C64 P4 118.3(4) . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.9(6) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.7(6) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(6) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.3(6) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 H69 119.7 . . ?
C68 C69 C64 120.6(6) . . ?
C68 C69 H69 119.7 . . ?
C72A C71A H71A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
C71A C70A P3 125.4(6) . . ?
C75A C70A P3 113.8(6) . . ?
C75A C70A C71A 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C70 120.0 . . ?
C70 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C75 C70 P3 123.8(3) . . ?
C71 C70 P3 116.1(3) . . ?
C71 C70 C75 120.0 . . ?
C76 C77A H77A 116.8 . . ?
C78A C77A H77A 116.8 . . ?
C78A C77A C76 126.4(17) . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 C80 120.0 . . ?
C76 C81 H81 120.0 . . ?
C77A C76 P3 126.4(8) . . ?
C77A C76 C81A 108.8(11) . . ?
C81 C76 P3 120.2(3) . . ?
C81 C76 C77 120.0 . . ?
C77 C76 P3 119.8(3) . . ?
C81A C76 P3 122.1(8) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77A C78A H78A 122.2 . . ?
C77A C78A C79A 116(2) . . ?
C79A C78A H78A 122.2 . . ?
C78A C79A H79A 118.3 . . ?
C80A C79A C78A 123(2) . . ?
C80A C79A H79A 118.3 . . ?
C79A C80A H80A 119.8 . . ?
C79A C80A C81A 120(2) . . ?
C81A C80A H80A 119.8 . . ?
C76 C81A H81A 117.4 . . ?
C80A C81A C76 125.1(18) . . ?
C80A C81A H81A 117.4 . . ?
C83 C82 P3 121.8(11) . . ?
C87 C82 P3 120.1(11) . . ?
C87 C82 C83 118.1(12) . . ?
C83A C82A P3 130.5(19) . . ?
C83A C82A C87A 117(3) . . ?
C87A C82A P3 112(2) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(10) . . ?
C84 C83 H83 119.8 . . ?
C82A C83A H83A 118.9 . . ?
C82A C83A C84A 122(2) . . ?
C84A C83A H83A 118.9 . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.7(10) . . ?
C85 C84 H84 120.1 . . ?
C83A C84A H84A 120.3 . . ?
C83A C84A C85A 119.4(18) . . ?
C85A C84A H84A 120.3 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.6(14) . . ?
C86 C85 H85 119.7 . . ?
C84A C85A H85A 121.2 . . ?
C86A C85A C84A 118(2) . . ?
C86A C85A H85A 121.2 . . ?
C85 C86 H86 120.4 . . ?
C87 C86 C85 119.3(11) . . ?
C87 C86 H86 120.4 . . ?
C85A C86A H86A 120.1 . . ?
C85A C86A C87A 120(2) . . ?
C87A C86A H86A 120.1 . . ?
C82 C87 H87 119.1 . . ?
C86 C87 C82 121.8(10) . . ?
C86 C87 H87 119.1 . . ?
C82A C87A H87A 118.2 . . ?
C86A C87A C82A 124(3) . . ?
C86A C87A H87A 118.2 . . ?
C89 C88 P1 121.2(9) . . ?
C89 C88 C93 122.2(10) . . ?
C89A C88 P1 113.3(11) . . ?
C93 C88 P1 116.5(7) . . ?
C93A C88 P1 133.2(12) . . ?
C93A C88 C89A 112.9(15) . . ?
C88 C89 H89 119.1 . . ?
C88 C89 C90 121.8(15) . . ?
C90 C89 H89 119.1 . . ?
C88 C89A H89A 117.1 . . ?
C90A C89A C88 126(2) . . ?
C90A C89A H89A 117.1 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.5(14) . . ?
C91 C90 H90 120.2 . . ?
C89A C90A H90A 121.4 . . ?
C89A C90A C91A 117(2) . . ?
C91A C90A H90A 121.4 . . ?
C90 C91 H91 120.2 . . ?
C90 C91 C92 119.5(12) . . ?
C92 C91 H91 120.2 . . ?
C90A C91A H91A 119.2 . . ?
C90A C91A C92A 122(2) . . ?
C92A C91A H91A 119.2 . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.1(12) . . ?
C93 C92 H92 119.4 . . ?
C91A C92A H92A 120.6 . . ?
C91A C92A C93A 119(2) . . ?
C93A C92A H92A 120.6 . . ?
C88 C93 H93 122.2 . . ?
C92 C93 C88 115.6(12) . . ?
C92 C93 H93 122.2 . . ?
C88 C93A C92A 123(2) . . ?
C88 C93A H93A 118.6 . . ?
C92A C93A H93A 118.6 . . ?
C99 C94 P1 123.7(2) . . ?
C99 C94 C95 120.0 . . ?
C95 C94 P1 116.1(2) . . ?
C94 C99 H99 120.0 . . ?
C94 C99 C98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C101 C100 P1 118.2(4) . . ?
C105 C100 P1 123.8(4) . . ?
C105 C100 C101 117.8(5) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 C100 120.7(5) . . ?
C102 C101 H101 119.6 . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.3(6) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.1(6) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 H104 119.2 . . ?
C103 C104 C105 121.5(7) . . ?
C105 C104 H104 119.2 . . ?
C100 C105 C104 120.3(6) . . ?
C100 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
F1 P5 F4 178.9(2) . . ?
F1 P5 F6 90.4(2) . . ?
F2 P5 F1 90.6(3) . . ?
F2 P5 F3 91.2(4) . . ?
F2 P5 F4 88.6(3) . . ?
F2 P5 F5 178.7(3) . . ?
F2 P5 F6 90.9(3) . . ?
F3 P5 F1 89.5(2) . . ?
F3 P5 F4 89.8(2) . . ?
F3 P5 F6 177.9(3) . . ?
F5 P5 F1 90.6(3) . . ?
F5 P5 F3 89.3(3) . . ?
F5 P5 F4 90.2(3) . . ?
F5 P5 F6 88.7(3) . . ?
F6 P5 F4 90.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C88 C89 44.9(11) . . . . ?
Cu1 P1 C88 C89A 29.6(13) . . . . ?
Cu1 P1 C88 C93 -137.2(7) . . . . ?
Cu1 P1 C88 C93A -159.9(16) . . . . ?
Cu1 P1 C94 C99 -136.1(3) . . . . ?
Cu1 P1 C94 C95 49.7(3) . . . . ?
Cu1 P1 C100 C101 33.6(5) . . . . ?
Cu1 P1 C100 C105 -152.3(6) . . . . ?
Cu1 C1 C2 Cu3 -45.1(7) . . . . ?
Cu1 C1 C2 C3 121(4) . . . . ?
Cu1 C1 C2A Cu3 -65.1(6) . . . . ?
Cu1 C11 C12 Cu4 -50.6(4) . . . . ?
Cu1 C11 C12 C13 127.5(17) . . . . ?
Cu1 C21 C22 Cu2 -40.8(4) . . . . ?
Cu1 C21 C22 C23 137.1(13) . . . . ?
Cu2 P2 C34 C35 51.6(5) . . . . ?
Cu2 P2 C34 C39 -136.5(4) . . . . ?
Cu2 P2 C40 C41 58.1(5) . . . . ?
Cu2 P2 C40 C45 -111.4(5) . . . . ?
Cu2 P2 C46 C47 44.5(5) . . . . ?
Cu2 P2 C46 C51 -134.4(5) . . . . ?
Cu2 C1 C2 Cu3 110.6(13) . . . . ?
Cu2 C1 C2 C3 -83(4) . . . . ?
Cu2 C1 C2A Cu3 172(4) . . . . ?
Cu2 C21 C22 C23 177.9(15) . . . . ?
Cu2 C22 C23 N2 144.7(5) . . . . ?
Cu3 P3 C70 C75 -139.9(4) . . . . ?
Cu3 P3 C70 C71 43.5(4) . . . . ?
Cu3 P3 C76 C77A -54.6(10) . . . . ?
Cu3 P3 C76 C81 46.8(4) . . . . ?
Cu3 P3 C76 C77 -132.6(3) . . . . ?
Cu3 P3 C76 C81A 104.7(9) . . . . ?
Cu3 P3 C82 C83 -138.9(10) . . . . ?
Cu3 P3 C82 C87 41.5(11) . . . . ?
Cu3 P3 C82A C83A 128(3) . . . . ?
Cu3 P3 C82A C87A -41(3) . . . . ?
Cu3 C1 C2 C3 166(4) . . . . ?
Cu3 C2 C3 N1 178.2(9) . . . . ?
Cu3 C2A C3A N1A -170.9(18) . . . . ?
Cu3 C11 C12 Cu4 117.6(8) . . . . ?
Cu3 C11 C12 C13 -64(2) . . . . ?
Cu4 P4 C52 C53 28.1(7) . . . . ?
Cu4 P4 C52 C57 -165.9(4) . . . . ?
Cu4 P4 C58 C59 50.2(5) . . . . ?
Cu4 P4 C58 C63 -131.0(5) . . . . ?
Cu4 P4 C64 C65 -120.3(4) . . . . ?
Cu4 P4 C64 C69 56.6(5) . . . . ?
Cu4 C11 C12 C13 178.1(19) . . . . ?
Cu4 C12 C13 N3 80.9(6) . . . . ?
Cu4 C21 C22 Cu2 134.6(8) . . . . ?
Cu4 C21 C22 C23 -47(2) . . . . ?
P1 C88 C89 C90 178.8(10) . . . . ?
P1 C88 C89A C90A 176(2) . . . . ?
P1 C88 C93 C92 -175.2(9) . . . . ?
P1 C88 C93A C92A -178.9(16) . . . . ?
P1 C94 C99 C98 -174.0(4) . . . . ?
P1 C94 C95 C96 174.4(4) . . . . ?
P1 C100 C101 C102 177.5(5) . . . . ?
P1 C100 C105 C104 -177.6(8) . . . . ?
P2 C34 C35 C36 175.7(6) . . . . ?
P2 C34 C39 C38 -176.5(5) . . . . ?
P2 C40 C41 C42 -179.6(5) . . . . ?
P2 C40 C45 C44 177.1(6) . . . . ?
P2 C46 C47 C48 179.3(5) . . . . ?
P2 C46 C51 C50 178.6(6) . . . . ?
P3 C76 C77 C78 179.3(4) . . . . ?
P3 C76 C81A C80A -164.6(16) . . . . ?
P3 C82 C83 C84 178.9(8) . . . . ?
P3 C82 C87 C86 178.6(8) . . . . ?
P3 C82A C83A C84A -173(2) . . . . ?
P3 C82A C87A C86A 174(2) . . . . ?
P4 C52 C53 C54 173.8(8) . . . . ?
P4 C52 C57 C56 -175.9(5) . . . . ?
P4 C58 C59 C60 179.6(5) . . . . ?
P4 C58 C63 C62 -180.0(6) . . . . ?
P4 C64 C65 C66 175.2(5) . . . . ?
P4 C64 C69 C68 -177.8(5) . . . . ?
N1 C4 C5 C6 -64.5(14) . . . . ?
N1 C4 C5 C10 115.4(14) . . . . ?
N1A C4A C5A C6A -147.7(18) . . . . ?
N1A C4A C5A C10A 46(3) . . . . ?
N2 C24 C25 C26 -70.6(10) . . . . ?
N2 C24 C25 C30 111.6(9) . . . . ?
N3 C14 C15 C16 -25.4(14) . . . . ?
N3 C14 C15 C20 163.1(9) . . . . ?
C1 C2 C3 N1 14(4) . . . . ?
C3 N1 C4 C5 174.6(9) . . . . ?
C3A N1A C4A C5A 170(2) . . . . ?
C4 N1 C3 C2 -76.8(12) . . . . ?
C4 C5 C6 C7 179.0(12) . . . . ?
C4 C5 C10 C9 -170.8(13) . . . . ?
C4A N1A C3A C2A -38(3) . . . . ?
C5 C6 C7 C8 -4(2) . . . . ?
C6 C5 C10 C9 9(2) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C6A C5A C4A -166(2) . . . . ?
C7A C6A C5A C10A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C5A 0.0 . . . . ?
C9A C10A C5A C4A 166(2) . . . . ?
C9A C10A C5A C6A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
C8 C9 C10 C5 -12(2) . . . . ?
C10 C5 C6 C7 -0.9(19) . . . . ?
C11 C12 C13 N3 -96.9(19) . . . . ?
C11A N1A C3A C2A 76(3) . . . . ?
C11A N1A C4A C5A 59(3) . . . . ?
C13 N3 C14 C15 166.1(8) . . . . ?
C14 N3 C13 C12 -175.3(6) . . . . ?
C14 C15 C16 C17 -172.4(11) . . . . ?
C14 C15 C20 C19 171.3(11) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C15 C20 C19 -1.0(16) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C20 -3.8(17) . . . . ?
C18 C19 C20 C15 3.1(19) . . . . ?
C20 C15 C16 C17 -0.2(16) . . . . ?
C21 C22 C23 N2 -32.7(17) . . . . ?
C23 N2 C24 C25 164.7(6) . . . . ?
C24 N2 C23 C22 55.2(9) . . . . ?
C24 C25 C26 C27 -179.3(8) . . . . ?
C24 C25 C30 C29 178.3(9) . . . . ?
C25 C26 C27 C28 2.6(16) . . . . ?
C26 C25 C30 C29 0.5(15) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C28 C29 C30 C25 -0.8(18) . . . . ?
C30 C25 C26 C27 -1.4(13) . . . . ?
C31 N1 C3 C2 169.6(11) . . . . ?
C31 N1 C4 C5 -72.6(13) . . . . ?
C32 N2 C23 C22 -68.9(7) . . . . ?
C32 N2 C24 C25 -72.0(8) . . . . ?
C33 N3 C13 C12 61.4(8) . . . . ?
C33 N3 C14 C15 -67.5(11) . . . . ?
C34 P2 C40 C41 -68.8(5) . . . . ?
C34 P2 C40 C45 121.8(6) . . . . ?
C34 P2 C46 C47 170.9(4) . . . . ?
C34 P2 C46 C51 -8.0(5) . . . . ?
C34 C35 C36 C37 3.0(12) . . . . ?
C35 C34 C39 C38 -4.6(9) . . . . ?
C35 C36 C37 C38 -8.0(11) . . . . ?
C36 C37 C38 C39 6.8(11) . . . . ?
C37 C38 C39 C34 -0.5(10) . . . . ?
C39 C34 C35 C36 3.5(11) . . . . ?
C40 P2 C34 C35 177.3(5) . . . . ?
C40 P2 C34 C39 -10.8(5) . . . . ?
C40 P2 C46 C47 -78.9(5) . . . . ?
C40 P2 C46 C51 102.2(5) . . . . ?
C40 C41 C42 C43 4.8(12) . . . . ?
C41 C40 C45 C44 7.4(11) . . . . ?
C41 C42 C43 C44 2.2(13) . . . . ?
C42 C43 C44 C45 -4.1(15) . . . . ?
C43 C44 C45 C40 -0.8(14) . . . . ?
C45 C40 C41 C42 -9.5(10) . . . . ?
C46 P2 C34 C35 -74.5(5) . . . . ?
C46 P2 C34 C39 97.5(5) . . . . ?
C46 P2 C40 C41 -177.5(5) . . . . ?
C46 P2 C40 C45 13.1(6) . . . . ?
C46 C47 C48 C49 3.0(10) . . . . ?
C47 C46 C51 C50 -0.3(10) . . . . ?
C47 C48 C49 C50 -2.0(11) . . . . ?
C48 C49 C50 C51 0.0(12) . . . . ?
C49 C50 C51 C46 1.2(12) . . . . ?
C51 C46 C47 C48 -1.8(9) . . . . ?
C52 P4 C58 C59 -77.9(4) . . . . ?
C52 P4 C58 C63 100.9(5) . . . . ?
C52 P4 C64 C65 6.9(5) . . . . ?
C52 P4 C64 C69 -176.1(4) . . . . ?
C52 C53 C54 C55 0.5(17) . . . . ?
C53 C52 C57 C56 -9.5(10) . . . . ?
C53 C54 C55 C56 -5.9(18) . . . . ?
C54 C55 C56 C57 3.5(16) . . . . ?
C55 C56 C57 C52 4.4(12) . . . . ?
C57 C52 C53 C54 7.0(13) . . . . ?
C58 P4 C52 C53 154.7(6) . . . . ?
C58 P4 C52 C57 -39.3(5) . . . . ?
C58 P4 C64 C65 114.1(5) . . . . ?
C58 P4 C64 C69 -69.0(5) . . . . ?
C58 C59 C60 C61 -0.2(9) . . . . ?
C59 C58 C63 C62 -1.2(10) . . . . ?
C59 C60 C61 C62 0.1(10) . . . . ?
C60 C61 C62 C63 -0.5(12) . . . . ?
C61 C62 C63 C58 1.1(12) . . . . ?
C63 C58 C59 C60 0.8(9) . . . . ?
C64 P4 C52 C53 -95.4(6) . . . . ?
C64 P4 C52 C57 70.7(5) . . . . ?
C64 P4 C58 C59 173.5(4) . . . . ?
C64 P4 C58 C63 -7.7(6) . . . . ?
C64 C65 C66 C67 1.2(10) . . . . ?
C65 C64 C69 C68 -0.6(9) . . . . ?
C65 C66 C67 C68 1.8(10) . . . . ?
C66 C67 C68 C69 -4.3(10) . . . . ?
C67 C68 C69 C64 3.7(10) . . . . ?
C69 C64 C65 C66 -1.8(8) . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C71A C70A P3 168.6(11) . . . . ?
C72A C71A C70A C75A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C70A 0.0 . . . . ?
C74A C75A C70A P3 -169.9(10) . . . . ?
C74A C75A C70A C71A 0.0 . . . . ?
C70A P3 C76 C77A 73.1(11) . . . . ?
C70A P3 C76 C81A -127.7(10) . . . . ?
C70A P3 C82A C83A -3(3) . . . . ?
C70A P3 C82A C87A -172(2) . . . . ?
C70A C71A C72A C73A 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C74 C75 C70 P3 -176.4(6) . . . . ?
C74 C75 C70 C71 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C72 C71 C70 P3 176.7(5) . . . . ?
C72 C71 C70 C75 0.0 . . . . ?
C70 P3 C76 C81 -177.9(4) . . . . ?
C70 P3 C76 C77 2.8(4) . . . . ?
C70 P3 C82 C83 99.7(11) . . . . ?
C70 P3 C82 C87 -79.9(10) . . . . ?
C70 C75 C74 C73 0.0 . . . . ?
C77A C76 C81A C80A -2(2) . . . . ?
C77A C78A C79A C80A 5(3) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C80 C81 C76 P3 -179.3(4) . . . . ?
C80 C81 C76 C77 0.0 . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C76 P3 C70 C75 82.6(5) . . . . ?
C76 P3 C70 C71 -93.9(4) . . . . ?
C76 P3 C82 C83 -13.3(11) . . . . ?
C76 P3 C82 C87 167.2(9) . . . . ?
C76 P3 C82A C83A -98(3) . . . . ?
C76 P3 C82A C87A 92(2) . . . . ?
C76 C77A C78A C79A -6(3) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78A C77A C76 P3 166.3(14) . . . . ?
C78A C77A C76 C81A 5(2) . . . . ?
C78A C79A C80A C81A -2(4) . . . . ?
C79A C80A C81A C76 1(3) . . . . ?
C82 P3 C70 C75 -27.3(7) . . . . ?
C82 P3 C70 C71 156.1(6) . . . . ?
C82 P3 C76 C81 -67.5(5) . . . . ?
C82 P3 C76 C77 113.2(5) . . . . ?
C82 C83 C84 C85 1.2(16) . . . . ?
C82A P3 C76 C77A 175.4(12) . . . . ?
C82A P3 C76 C81A -25.3(12) . . . . ?
C82A C83A C84A C85A -1(4) . . . . ?
C83 C82 C87 C86 -1.0(17) . . . . ?
C83 C84 C85 C86 1.5(18) . . . . ?
C83A C82A C87A C86A 3(5) . . . . ?
C83A C84A C85A C86A 8(4) . . . . ?
C84 C85 C86 C87 -4.0(19) . . . . ?
C84A C85A C86A C87A -9(5) . . . . ?
C85 C86 C87 C82 3.7(16) . . . . ?
C85A C86A C87A C82A 4(5) . . . . ?
C87 C82 C83 C84 -1.5(17) . . . . ?
C87A C82A C83A C84A -4(4) . . . . ?
C88 P1 C94 C99 97.5(4) . . . . ?
C88 P1 C94 C95 -76.7(4) . . . . ?
C88 P1 C100 C101 161.4(5) . . . . ?
C88 P1 C100 C105 -24.4(7) . . . . ?
C88 C89 C90 C91 -5(2) . . . . ?
C88 C89A C90A C91A 0(4) . . . . ?
C89 C88 C93 C92 2.7(17) . . . . ?
C89 C90 C91 C92 6(2) . . . . ?
C89A C88 C93A C92A -8(3) . . . . ?
C89A C90A C91A C92A 3(4) . . . . ?
C90 C91 C92 C93 -2(2) . . . . ?
C90A C91A C92A C93A -8(4) . . . . ?
C91 C92 C93 C88 -2.3(19) . . . . ?
C91A C92A C93A C88 11(4) . . . . ?
C93 C88 C89 C90 1(2) . . . . ?
C93A C88 C89A C90A 3(3) . . . . ?
C94 P1 C88 C89 170.3(10) . . . . ?
C94 P1 C88 C89A 155.0(13) . . . . ?
C94 P1 C88 C93 -11.8(8) . . . . ?
C94 P1 C88 C93A -34.5(17) . . . . ?
C94 P1 C100 C101 -91.8(5) . . . . ?
C94 P1 C100 C105 82.4(7) . . . . ?
C94 C99 C98 C97 0.0 . . . . ?
C99 C94 C95 C96 0.0 . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C95 C94 C99 C98 0.0 . . . . ?
C100 P1 C88 C89 -82.3(10) . . . . ?
C100 P1 C88 C89A -97.5(13) . . . . ?
C100 P1 C88 C93 95.6(8) . . . . ?
C100 P1 C88 C93A 72.9(17) . . . . ?
C100 P1 C94 C99 -10.6(4) . . . . ?
C100 P1 C94 C95 175.2(3) . . . . ?
C100 C101 C102 C103 0.7(10) . . . . ?
C101 C100 C105 C104 -3.4(12) . . . . ?
C101 C102 C103 C104 -3.9(14) . . . . ?
C102 C103 C104 C105 3.5(17) . . . . ?
C103 C104 C105 C100 0.3(17) . . . . ?
C105 C100 C101 C102 3.0(10) . . . . ?

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

data_b
_database_code_depnum_ccdc_archive 'CCDC 2281798'
loop_
_audit_author_name
_audit_author_address
'Qiao-Hua Wei'
;College of Chemistry, Fuzhou University
China
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H104 Cu6 N8 P4, 2(F6 P), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C112.50 H105 Cl Cu6 F12 N8 P6'
_chemical_formula_weight         2399.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.51350(10)
_cell_length_b                   14.80280(10)
_cell_length_c                   26.8559(2)
_cell_angle_alpha                74.6580(10)
_cell_angle_beta                 78.7900(10)
_cell_angle_gamma                72.0250(10)
_cell_volume                     5252.41(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    67411
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9650
_cell_measurement_theta_min      2.0380
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2450
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            113448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.741
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  80.00   0.50    0.33    --    6.80  57.00 -30.00  178
  2  ω    -18.00  26.00   0.50    0.33    --    6.80 -99.00-180.00   88
  3  ω    -66.00  31.00   0.50    0.33    --    6.80 -77.00-150.00  194
  4  ω    -18.00  41.00   0.50    0.33    --    6.80 -99.00  60.00  118
  5  ω    -18.00  29.00   0.50    0.33    --   -5.24 -99.00  90.00   94
  6  ω    -20.00  69.00   0.50    0.33    --   -5.24  38.00-120.00  178
  7  ω    -18.00  29.00   0.50    0.33    --   -5.24 -99.00-120.00   94
  8  ω    -81.00  10.00   0.50    0.33    --   -5.24 -19.00  60.00  182
  9  ω    -21.00  68.00   0.50    0.33    --   -5.24  57.00  30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20246
_reflns_number_total             24051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1635
_refine_ls_number_reflns         24051
_refine_ls_number_restraints     874
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.083
_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)+(0.0868P)²+11.3986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-Cl2
 2.6 with sigma of 0.01
 C87-N3 = N3-C91A
 1.4 with sigma of 0.01
 N8A-C115 = N8-C106
 1.4 with sigma of 0.02
 C106-C114 = C115-C108
 1.45 with sigma of 0.02
 N8A-C108 = N8-C114
 2.4 with sigma of 0.02
 C1B-C1C = C1C-C1A
 1.4 with sigma of 0.02
 C1C-C98
 2.8 with sigma of 0.02
 N8-C107 = C116-N8A
 1.4 with sigma of 0.02
 Cl4-C117 \\sim C117-Cl3
 with sigma of 0.02
 Cl2-C2A \\sim C2A-Cl1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim C2A \\sim Cl1 \\sim Cl4 \\sim Cl3 \\sim C117: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
P5 \\sim F9 \\sim F7 \\sim F4 \\sim F5 \\sim F2 \\sim F11 \\sim F7A \\sim F11A
\\sim F5A \\sim F9A \\sim F2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N3 \\sim C87 \\sim C91 \\sim C99A \\sim F3 \\sim C98 \\sim C99 \\sim C100 \\sim
C104 \\sim C103 \\sim C101 \\sim C102 \\sim C105 \\sim C1A \\sim C1B \\sim C1C
\\sim C1D: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C91 \\sim C91A \\sim N3 \\sim C87A \\sim C87 \\sim C99A \\sim C99: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C107 \\sim C47 \\sim C47A \\sim N8 \\sim N8A \\sim C106 \\sim C109 \\sim C113
\\sim C110 \\sim C112 \\sim C108 \\sim C114 \\sim C1E \\sim C1F \\sim C1G \\sim
C111 \\sim C1I \\sim C1H \\sim C115 \\sim C45A \\sim C45 \\sim C20: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N8 \\sim N8A \\sim C107 \\sim C116: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F12 \\sim F12A \\sim P2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C21 \\sim C89 \\sim C89A \\sim C21A \\sim C23 \\sim C93 \\sim C95 \\sim C93A
\\sim C23A \\sim C95A \\sim C73: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(C93A)=Sof(H93A)=Sof(C95A)=Sof(H95A)=Sof(C23A)=Sof(H23A)=Sof(C89A)=
 Sof(H89A)=Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C89)=Sof(H89)=Sof(C23)=Sof(H23)=Sof(C93)=Sof(H93)=
 Sof(C95)=Sof(H95)=FVAR(1)
 Sof(Cu5A)=1-FVAR(2)
 Sof(Cu5)=FVAR(2)
 Fixed Sof: F12(0.5) F3(0.5) F7(0.5) F2(0.5) C87(0.5) H87A(0.5) H87B(0.5)
 C45(0.5) F9(0.5) C91(0.5) H91A(0.5) H91B(0.5) H91C(0.5) F5(0.5) C47(0.5)
 H47A(0.5) H47B(0.5) F11(0.5) C45A(0.5) C47A(0.5) H47C(0.5) H47D(0.5) N8(0.5)
 N8A(0.5) F7A(0.5) F11A(0.5) F5A(0.5) F9A(0.5) F2A(0.5) C99(0.5) H99A(0.5)
 H99B(0.5) C100(0.5) H100(0.5) C104(0.5) H104(0.5) C103(0.5) H103(0.5)
 C101(0.5) H101(0.5) C102(0.5) H102(0.5) C99A(0.5) H99C(0.5) H99D(0.5)
 C105(0.5) H105(0.5) C1A(0.5) H1AA(0.5) C1B(0.5) H1BA(0.5) C1C(0.5) H1C(0.5)
 C1D(0.5) H1D(0.5) C106(0.5) H10A(0.5) H10B(0.5) C107(0.5) H10C(0.5) H10D(0.5)
 H10E(0.5) C109(0.5) H109(0.5) C113(0.5) H113(0.5) C110(0.5) H110(0.5)
 C112(0.5) H112(0.5) C108(0.5) C114(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5)
 C1G(0.5) H1G(0.5) C111(0.5) H111(0.5) C1I(0.5) H1I(0.5) C1H(0.5) H1H(0.5)
 C91A(0.5) H91D(0.5) H91E(0.5) H91F(0.5) C87A(0.5) H87C(0.5) H87D(0.5) F3A(0.5)
 F12A(0.5) C115(0.5) H11A(0.5) H11B(0.5) C116(0.5) H11C(0.5) H11D(0.5)
 H11E(0.5) Cl2(0.25) Cl1(0.25) C2A(0.25) H2AA(0.25) H2AB(0.25) Cl3(0.25)
 Cl4(0.25) C117(0.25) H11F(0.25) H11G(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C51(H51A,H51B), C13(H13A,H13B), C87(H87A,H87B),
 C47(H47A,H47B), C47A(H47C,H47D), C99(H99A,H99B), C99A(H99C,H99D), C106(H10A,
 H10B), C87A(H87C,H87D), C115(H11A,H11B), C2A(H2AA,H2AB), C117(H11F,H11G)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C18(H18), C24(H24), C26(H26), C30(H30), C32(H32),
 C36(H36), C40(H40), C42(H42), C44(H44), C54(H54), C56(H56), C60(H60), C64(H64),
  C70(H70), C72(H72), C78(H78), C80(H80), C82(H82), C84(H84), C86(H86),
 C88(H88), C92(H92), C94(H94), C96(H96), C97(H97), C49(H49), C53(H53), C27(H27),
  C55(H55), C7(H7), C57(H57), C29(H29), C59(H59), C15(H15), C61(H61), C31(H31),
 C63(H63), C65(H65), C33(H33), C67(H67), C17(H17), C69(H69), C35(H35), C71(H71),
  C9(H9), C37(H37), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79), C5(H5),
 C81(H81), C41(H41), C83(H83), C21(H21), C85(H85), C43(H43), C11(H11), C89(H89),
  C23(H23), C93(H93), C95(H95), C3(H3), C93A(H93A), C95A(H95A), C23A(H23A),
 C89A(H89A), C21A(H21A), C100(H100), C104(H104), C103(H103), C101(H101),
 C102(H102), C105(H105), C1A(H1AA), C1B(H1BA), C1C(H1C), C1D(H1D), C109(H109),
 C113(H113), C110(H110), C112(H112), C1E(H1E), C1F(H1F), C1G(H1G), C111(H111),
 C1I(H1I), C1H(H1H)
5.c Fitted hexagon refined as free rotating group:
 C114(C1E,C1F,C1G,C111,C1I)
5.d Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C25(H25A,H25B,H25C), C91(H91A,H91B,H91C), C107(H10C,H10D,
 H10E), C91A(H91D,H91E,H91F), C116(H11C,H11D,H11E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72486(3) 0.71581(3) 0.19825(2) 0.02066(9) Uani 1 1 d . . . . .
Cu4 Cu 0.90180(3) 0.47725(3) 0.26681(2) 0.02625(10) Uani 1 1 d . . . . .
Cu6 Cu 0.66485(3) 0.66805(3) 0.30269(2) 0.02894(10) Uani 1 1 d . . . . .
Cu3 Cu 0.83913(3) 0.66144(3) 0.26399(2) 0.02986(11) Uani 1 1 d . . . . .
Cu2 Cu 0.55103(3) 0.80092(3) 0.23526(2) 0.03140(11) Uani 1 1 d . . . . .
Cu5 Cu 0.71135(14) 0.5274(2) 0.2540(3) 0.0231(5) Uani 0.76(2) 1 d . . P A 1
P1 P 0.69497(6) 0.83424(6) 0.12712(3) 0.02115(16) Uani 1 1 d . . . . .
P4 P 0.75209(6) 0.37378(6) 0.24184(3) 0.02155(16) Uani 1 1 d . . . . .
P6 P 0.98143(7) 0.65046(6) 0.28582(3) 0.02637(18) Uani 1 1 d . . . . .
P3 P 0.53451(7) 0.71479(7) 0.35788(3) 0.02926(19) Uani 1 1 d . . . . .
P2 P 0.78455(9) 0.73725(8) 0.60471(5) 0.0441(3) Uani 1 1 d . U . . .
P5 P 0.20519(13) 1.14926(11) 0.19049(7) 0.0712(5) Uani 1 1 d . U . . .
F1 F 0.87669(19) 0.6655(2) 0.62933(12) 0.0552(7) Uani 1 1 d . . . . .
N1 N 1.0294(2) 0.5564(2) 0.09881(10) 0.0238(5) Uani 1 1 d . . . . .
N4 N 1.0503(2) 0.4730(2) 0.26150(11) 0.0255(6) Uani 1 1 d . . . . .
N6 N 0.9104(2) 0.3262(2) 0.29017(11) 0.0272(6) Uani 1 1 d . . . . .
N7 N 0.4722(2) 0.8803(2) 0.28761(13) 0.0311(6) Uani 1 1 d . . . . .
F4 F 0.2323(2) 1.0403(2) 0.22306(13) 0.0609(7) Uani 1 1 d . U . . .
N2 N 0.5029(2) 0.8759(2) 0.16124(12) 0.0293(6) Uani 1 1 d . . . . .
N5 N 0.4192(2) 0.6066(2) 0.19076(13) 0.0347(7) Uani 1 1 d . . . . .
F6 F 0.8113(3) 0.6990(4) 0.55458(13) 0.0970(14) Uani 1 1 d . . . . .
C1 C 1.0914(3) 0.5931(3) 0.12082(13) 0.0276(7) Uani 1 1 d . . . . .
H1A H 1.152880 0.541647 0.127621 0.033 Uiso 1 1 calc R U . . .
H1B H 1.057816 0.609118 0.154444 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9818(2) 0.4903(2) 0.13883(13) 0.0271(7) Uani 1 1 d . . . . .
H4A H 1.031728 0.438495 0.158318 0.032 Uiso 1 1 calc R U . . .
H4B H 0.948926 0.459065 0.121902 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7572(2) 0.8019(2) 0.06612(12) 0.0227(6) Uani 1 1 d . . . . .
C8 C 0.5656(2) 0.8695(2) 0.11698(13) 0.0256(6) Uani 1 1 d . . . . .
C10 C 0.7293(3) 0.7842(2) 0.26518(13) 0.0274(7) Uani 1 1 d . . . . .
C12 C 0.7787(3) 0.8701(3) 0.02153(13) 0.0294(7) Uani 1 1 d . . . . .
H12 H 0.763505 0.936778 0.022616 0.035 Uiso 1 1 calc R U . . .
C14 C 1.1150(3) 0.6827(3) 0.08475(13) 0.0288(7) Uani 1 1 d . . . . .
C16 C 0.5342(3) 0.8874(3) 0.06915(15) 0.0313(7) Uani 1 1 d . . . . .
H16 H 0.580099 0.881238 0.038922 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7815(3) 0.7039(2) 0.06418(13) 0.0275(7) Uani 1 1 d . . . . .
H18 H 0.768789 0.656955 0.094539 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7715(2) 0.5352(2) 0.31727(12) 0.0241(6) Uani 1 1 d . U . . .
C22 C 0.6503(2) 0.3195(2) 0.25441(13) 0.0254(6) Uani 1 1 d . . . . .
C24 C 0.8990(3) 0.3168(3) 0.08060(15) 0.0378(9) Uani 1 1 d . . . . .
H24 H 0.927921 0.305235 0.047156 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8953(2) 0.2726(2) 0.17344(14) 0.0271(7) Uani 1 1 d . . . . .
H26 H 0.922273 0.230310 0.203531 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6006(2) 0.6623(2) 0.22887(12) 0.0231(6) Uani 1 1 d . . . . .
F8 F 0.7456(4) 0.7655(3) 0.66168(17) 0.1026(15) Uani 1 1 d . . . . .
C30 C 0.8242(3) 0.6750(3) 0.01780(14) 0.0335(8) Uani 1 1 d . . . . .
H30 H 0.840052 0.608367 0.016400 0.040 Uiso 1 1 calc R U . . .
F10 F 0.7332(3) 0.6489(3) 0.62780(18) 0.0945(13) Uani 1 1 d . . . . .
C32 C 1.1206(3) 0.3989(2) 0.24518(13) 0.0288(7) Uani 1 1 d . . . . .
H32 H 1.101571 0.346190 0.240358 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8371(3) 0.2907(2) 0.28651(13) 0.0259(7) Uani 1 1 d . . . . .
C36 C 1.0412(3) 0.7582(3) 0.06178(15) 0.0352(8) Uani 1 1 d . . . . .
H36 H 0.976402 0.752297 0.068094 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8130(2) 0.3501(2) 0.17887(12) 0.0228(6) Uani 1 1 d . . . . .
C40 C 0.9383(3) 0.2565(3) 0.12453(16) 0.0355(8) Uani 1 1 d . . . . .
H40 H 0.994927 0.203901 0.121302 0.043 Uiso 1 1 calc R U . . .
C42 C 0.8222(3) 0.8399(3) -0.02429(14) 0.0342(8) Uani 1 1 d . . . . .
H42 H 0.837322 0.886127 -0.054463 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6472(3) 1.0398(3) 0.11200(16) 0.0355(8) Uani 1 1 d . . . . .
H44 H 0.583529 1.041948 0.106970 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5703(2) 0.5961(2) 0.22434(12) 0.0247(6) Uani 1 1 d . . . . .
C48 C 0.7168(3) 0.9511(2) 0.12290(13) 0.0277(7) Uani 1 1 d . . . . .
C50 C 0.9868(3) 0.6356(3) 0.35469(14) 0.0340(8) Uani 1 1 d . . . . .
C52 C 1.0330(3) 0.7522(2) 0.25418(14) 0.0281(7) Uani 1 1 d . . . . .
C54 C 1.2180(3) 0.3955(3) 0.23517(15) 0.0349(8) Uani 1 1 d . . . . .
H54 H 1.264533 0.341971 0.223459 0.042 Uiso 1 1 calc R U . . .
C56 C 1.0529(3) 0.5599(3) 0.38286(16) 0.0382(8) Uani 1 1 d . . . . .
H56 H 1.097195 0.511155 0.366368 0.046 Uiso 1 1 calc R U . . .
C58 C 0.8482(3) 0.6032(2) 0.19684(14) 0.0292(7) Uani 1 1 d . . . . .
C60 C 0.8437(3) 0.7434(3) -0.02634(14) 0.0336(8) Uani 1 1 d . . . . .
H60 H 0.871905 0.723718 -0.058109 0.040 Uiso 1 1 calc R U . . .
C62 C 0.4949(3) 0.5803(3) 0.10342(17) 0.0415(9) Uani 1 1 d . . . . .
C64 C 1.2472(3) 0.4708(3) 0.24235(17) 0.0406(9) Uani 1 1 d . . . . .
H64 H 1.314216 0.469671 0.236533 0.049 Uiso 1 1 calc R U . . .
C66 C 0.4724(3) 0.8443(3) 0.33972(16) 0.0353(8) Uani 1 1 d . . . . .
C68 C 0.9092(2) 0.5435(2) 0.17541(14) 0.0278(7) Uani 1 1 d . . . . .
C70 C 0.8169(3) 0.3946(3) 0.08546(15) 0.0401(9) Uani 1 1 d . . . . .
H70 H 0.789640 0.436074 0.055264 0.048 Uiso 1 1 calc R U . . .
C72 C 0.6283(3) 0.2792(3) 0.21865(15) 0.0317(7) Uani 1 1 d . . . . .
H72 H 0.671106 0.272810 0.187380 0.038 Uiso 1 1 calc R U . . .
F12 F 0.8105(4) 0.8304(5) 0.5929(4) 0.0572(19) Uani 0.5 1 d . U P B 1
C74 C 0.4376(3) 0.6581(3) 0.36312(14) 0.0355(8) Uani 1 1 d . . . . .
C76 C 1.0794(3) 0.5478(2) 0.26750(13) 0.0270(7) Uani 1 1 d . . . . .
C78 C 0.7747(3) 0.4120(3) 0.13425(14) 0.0331(8) Uani 1 1 d . . . . .
H78 H 0.719608 0.466181 0.137271 0.040 Uiso 1 1 calc R U . . .
C80 C 0.5875(3) 0.3258(3) 0.30059(16) 0.0378(9) Uani 1 1 d . . . . .
H80 H 0.601828 0.352344 0.325839 0.045 Uiso 1 1 calc R U . . .
C82 C 1.0610(4) 0.8422(3) 0.02968(17) 0.0454(10) Uani 1 1 d . . . . .
H82 H 1.010072 0.893468 0.014157 0.054 Uiso 1 1 calc R U . . .
C84 C 0.4344(3) 0.9146(3) 0.06559(17) 0.0394(9) Uani 1 1 d . . . . .
H84 H 0.411241 0.926627 0.033087 0.047 Uiso 1 1 calc R U . . .
C86 C 1.0279(3) 0.7870(3) 0.20096(15) 0.0346(8) Uani 1 1 d . . . . .
H86 H 0.996874 0.758686 0.183415 0.041 Uiso 1 1 calc R U . . .
C88 C 0.4238(3) 0.9745(3) 0.2718(2) 0.0417(10) Uani 1 1 d . . . . .
H88 H 0.422558 1.000812 0.235528 0.050 Uiso 1 1 calc R U . . .
C90 C 1.0867(3) 0.5056(3) 0.05835(14) 0.0339(8) Uani 1 1 d . . . . .
H90A H 1.117984 0.549649 0.031424 0.051 Uiso 1 1 calc R U . . .
H90B H 1.043664 0.484052 0.042797 0.051 Uiso 1 1 calc R U . . .
H90C H 1.136849 0.448874 0.073680 0.051 Uiso 1 1 calc R U . . .
C92 C 1.0548(3) 0.5547(4) 0.43531(16) 0.0473(10) Uani 1 1 d . . . . .
H92 H 1.099842 0.501990 0.454378 0.057 Uiso 1 1 calc R U . . .
C94 C 0.4706(4) 0.4931(3) 0.1117(2) 0.0512(12) Uani 1 1 d . . . . .
H94 H 0.421995 0.478256 0.139320 0.061 Uiso 1 1 calc R U . . .
C96 C 0.3704(3) 0.9238(3) 0.11002(18) 0.0415(9) Uani 1 1 d . . . . .
H96 H 0.302001 0.943129 0.108669 0.050 Uiso 1 1 calc R U . . .
C97 C 1.1559(4) 0.8508(4) 0.02043(18) 0.0536(12) Uani 1 1 d . . . . .
H97 H 1.170037 0.907926 -0.001581 0.064 Uiso 1 1 calc R U . . .
C49 C 1.1762(3) 0.5484(3) 0.25829(16) 0.0367(8) Uani 1 1 d . . . . .
H49 H 1.194177 0.601890 0.262873 0.044 Uiso 1 1 calc R U . . .
F3 F 0.6693(4) 0.7942(5) 0.5951(3) 0.0497(17) Uani 0.5 1 d . . P B 1
C25 C 0.3587(3) 0.6784(3) 0.22012(18) 0.0419(9) Uani 1 1 d . . . . .
H25A H 0.395448 0.723381 0.221005 0.063 Uiso 1 1 calc R U . . .
H25B H 0.340181 0.645259 0.255718 0.063 Uiso 1 1 calc R U . . .
H25C H 0.299816 0.714861 0.203390 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4468(3) 0.6526(3) 0.13685(16) 0.0384(9) Uani 1 1 d . . . . .
H51A H 0.491896 0.691251 0.136327 0.046 Uiso 1 1 calc R U . . .
H51B H 0.387643 0.697845 0.122075 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5035(3) 0.5432(3) 0.21659(15) 0.0314(7) Uani 1 1 d . . . . .
H13A H 0.540887 0.494745 0.195624 0.038 Uiso 1 1 calc R U . . .
H13B H 0.479953 0.507220 0.250921 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5038(3) 0.2934(3) 0.30981(19) 0.0463(11) Uani 1 1 d . . . . .
H53 H 0.461510 0.297695 0.341402 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4822(3) 0.2554(3) 0.2738(2) 0.0445(10) Uani 1 1 d . . . . .
H27 H 0.424625 0.234315 0.280085 0.053 Uiso 1 1 calc R U . . .
C55 C 1.2291(4) 0.7767(4) 0.0431(2) 0.0544(12) Uani 1 1 d . . . . .
H55 H 1.293724 0.783035 0.037028 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5440(3) 0.2479(3) 0.22820(19) 0.0429(9) Uani 1 1 d . . . . .
H7 H 0.529082 0.221257 0.203195 0.052 Uiso 1 1 calc R U . . .
N3 N 0.7302(4) 1.0036(3) 0.29477(19) 0.0618(10) Uani 1 1 d D U . . .
C57 C 0.9780(3) 0.2672(3) 0.32084(15) 0.0388(9) Uani 1 1 d . . . . .
H57 H 1.031760 0.289282 0.322969 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4620(4) 0.5668(4) 0.35343(19) 0.0531(13) Uani 1 1 d . . . . .
H29 H 0.528200 0.536466 0.342644 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4069(3) 0.9043(3) 0.15695(17) 0.0378(9) Uani 1 1 d . . . . .
H59 H 0.361953 0.911446 0.187446 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6709(4) 1.1260(3) 0.10841(18) 0.0451(10) Uani 1 1 d . . . . .
H15 H 0.623015 1.186602 0.100866 0.054 Uiso 1 1 calc R U . . .
C61 C 0.8272(3) 0.1996(3) 0.31420(17) 0.0394(9) Uani 1 1 d . . . . .
H61 H 0.774465 0.177402 0.310744 0.047 Uiso 1 1 calc R U . . .
C31 C 1.0675(3) 0.8624(3) 0.17339(17) 0.0431(9) Uani 1 1 d . . . . .
H31 H 1.065485 0.884323 0.136920 0.052 Uiso 1 1 calc R U . . .
C63 C 0.2972(4) 0.5589(4) 0.37520(19) 0.0553(13) Uani 1 1 d . . . . .
H63 H 0.249977 0.523775 0.380634 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7034(3) 0.8702(3) 0.26431(18) 0.0414(9) Uani 1 1 d . . . . .
C65 C 1.2090(3) 0.6921(3) 0.07507(17) 0.0415(9) Uani 1 1 d . . . . .
H65 H 1.260239 0.640692 0.090240 0.050 Uiso 1 1 calc R U . . .
C33 C 1.1103(3) 0.9061(3) 0.19926(19) 0.0469(10) Uani 1 1 d . . . . .
H33 H 1.136467 0.958665 0.180643 0.056 Uiso 1 1 calc R U . . .
C67 C 1.0773(3) 0.7955(3) 0.27954(17) 0.0405(9) Uani 1 1 d . . . . .
H67 H 1.081980 0.772199 0.315746 0.049 Uiso 1 1 calc R U . . .
C17 C 1.1146(4) 0.8727(3) 0.2518(2) 0.0484(11) Uani 1 1 d . . . . .
H17 H 1.143374 0.902871 0.269452 0.058 Uiso 1 1 calc R U . . .
F7 F 0.2390(10) 1.1181(9) 0.1379(5) 0.105(4) Uani 0.5 1 d . U P C 1
C69 C 0.7615(4) 1.1244(3) 0.11558(19) 0.0503(11) Uani 1 1 d . . . . .
H69 H 0.776864 1.183635 0.112638 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8091(3) 0.9499(3) 0.13101(19) 0.0457(10) Uani 1 1 d . . . . .
H35 H 0.856968 0.889495 0.139222 0.055 Uiso 1 1 calc R U . . .
C71 C 0.5643(4) 0.6014(4) 0.0619(2) 0.0535(12) Uani 1 1 d . . . . .
H71 H 0.581496 0.660701 0.055596 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8318(4) 1.0362(4) 0.1272(2) 0.0541(12) Uani 1 1 d . . . . .
H9 H 0.895094 1.034979 0.132518 0.065 Uiso 1 1 calc R U . . .
C73 C 0.5555(4) 0.6980(4) 0.42463(15) 0.0473(10) Uani 1 1 d . U . . .
C37 C 0.9730(4) 0.1758(3) 0.34943(19) 0.0517(12) Uani 1 1 d . . . . .
H37 H 1.022271 0.136504 0.370710 0.062 Uiso 1 1 calc R U . . .
C75 C 0.3914(4) 0.5177(4) 0.3591(2) 0.0594(15) Uani 1 1 d . . . . .
H75 H 0.409637 0.454873 0.351635 0.071 Uiso 1 1 calc R U . . .
C19 C 0.9931(4) 0.6242(4) 0.45921(18) 0.0604(14) Uani 1 1 d . . . . .
H19 H 0.994577 0.620144 0.494961 0.073 Uiso 1 1 calc R U . . .
C77 C 0.2696(4) 0.6515(5) 0.3837(3) 0.0671(15) Uani 1 1 d . . . . .
H77 H 0.202954 0.680922 0.394112 0.081 Uiso 1 1 calc R U . . .
C39 C 0.4273(4) 0.9024(4) 0.3754(2) 0.0559(13) Uani 1 1 d . . . . .
H39 H 0.430010 0.875837 0.411509 0.067 Uiso 1 1 calc R U . . .
C79 C 0.6091(4) 0.5363(5) 0.0294(2) 0.0688(16) Uani 1 1 d . . . . .
H79 H 0.655565 0.551569 0.000647 0.083 Uiso 1 1 calc R U . . .
C5 C 0.5168(5) 0.4276(4) 0.0799(2) 0.0644(15) Uani 1 1 d . . . . .
H5 H 0.500802 0.367605 0.086342 0.077 Uiso 1 1 calc R U . . .
F2 F 0.1581(7) 1.2548(6) 0.1628(4) 0.074(2) Uani 0.5 1 d . U P C 1
C81 C 0.8958(4) 0.1425(3) 0.3467(2) 0.0530(13) Uani 1 1 d . . . . .
H81 H 0.889993 0.080906 0.367010 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3755(3) 1.0349(4) 0.3060(3) 0.0582(15) Uani 1 1 d . . . . .
H41 H 0.340751 1.100381 0.293133 0.070 Uiso 1 1 calc R U . . .
C83 C 0.3395(4) 0.7028(4) 0.3770(2) 0.0589(13) Uani 1 1 d . . . . .
H83 H 0.320125 0.767633 0.381897 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5125(8) 0.6399(7) 0.4690(4) 0.0404(18) Uani 0.594(7) 1 d . U P D 1
H21 H 0.464900 0.611365 0.464918 0.048 Uiso 0.594(7) 1 calc R U P D 1
C85 C 0.9248(5) 0.7050(4) 0.3801(2) 0.0715(18) Uani 1 1 d . . . . .
H85 H 0.878259 0.757462 0.361861 0.086 Uiso 1 1 calc R U . . .
C43 C 0.5847(5) 0.4491(5) 0.0397(3) 0.0719(19) Uani 1 1 d . . . . .
H43 H 0.615968 0.403797 0.018208 0.086 Uiso 1 1 calc R U . . .
C87 C 0.6714(11) 0.9714(11) 0.2734(5) 0.0537(18) Uani 0.5 1 d D U P E -1
H87A H 0.658478 1.016653 0.239484 0.064 Uiso 0.5 1 calc R U P E -1
H87B H 0.608212 0.978452 0.296050 0.064 Uiso 0.5 1 calc R U P E -1
C11 C 0.9290(5) 0.6998(5) 0.4320(2) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.886837 0.749432 0.448533 0.099 Uiso 1 1 calc R U . . .
C89 C 0.5397(6) 0.6248(7) 0.5181(3) 0.0405(16) Uani 0.594(7) 1 d . U P D 1
H89 H 0.527282 0.573208 0.545927 0.049 Uiso 0.594(7) 1 calc R U P D 1
C45 C 0.8220(5) 0.4913(5) 0.3517(2) 0.0219(11) Uani 0.5 1 d . U P A 1
F9 F 0.3034(7) 1.1598(7) 0.1902(4) 0.077(2) Uani 0.5 1 d . U P C 1
C91 C 0.8290(12) 0.9966(13) 0.2678(8) 0.069(3) Uani 0.5 1 d . U P E -1
H91A H 0.863904 0.928032 0.268797 0.103 Uiso 0.5 1 calc R U P E -1
H91B H 0.863681 1.024634 0.285023 0.103 Uiso 0.5 1 calc R U P E -1
H91C H 0.825708 1.032318 0.231556 0.103 Uiso 0.5 1 calc R U P E -1
F5 F 0.1743(7) 1.1755(5) 0.2487(3) 0.081(2) Uani 0.5 1 d . U P C 1
C23 C 0.5867(8) 0.6908(9) 0.5240(3) 0.0578(19) Uani 0.594(7) 1 d . U P D 1
H23 H 0.585634 0.700895 0.557598 0.069 Uiso 0.594(7) 1 calc R U P D 1
C93 C 0.6113(6) 0.7486(7) 0.4336(3) 0.0439(16) Uani 0.594(7) 1 d . U P D 1
H93 H 0.636715 0.791802 0.405234 0.053 Uiso 0.594(7) 1 calc R U P D 1
C47 C 0.8716(6) 0.4466(8) 0.4000(3) 0.050(2) Uani 0.5 1 d . U P A 1
H47A H 0.935035 0.401865 0.389889 0.061 Uiso 0.5 1 calc R U P A 1
H47B H 0.886690 0.499782 0.409941 0.061 Uiso 0.5 1 calc R U P A 1
C95 C 0.6324(7) 0.7391(7) 0.4829(3) 0.0492(16) Uani 0.594(7) 1 d . U P D 1
H95 H 0.679927 0.767282 0.487478 0.059 Uiso 0.594(7) 1 calc R U P D 1
F11 F 0.0920(6) 1.1293(6) 0.2021(4) 0.099(2) Uani 0.5 1 d . U P C 1
C3 C 0.3785(4) 0.9993(4) 0.3582(3) 0.0711(19) Uani 1 1 d . . . . .
H3 H 0.347767 1.039948 0.382129 0.085 Uiso 1 1 calc R U . . .
C45A C 0.7236(8) 0.5186(7) 0.3541(4) 0.054(2) Uani 0.5 1 d . U P A 2
C47A C 0.6715(9) 0.4652(9) 0.4030(4) 0.062(2) Uani 0.5 1 d . U P A 2
H47C H 0.612502 0.512623 0.415505 0.074 Uiso 0.5 1 calc R U P A 2
H47D H 0.649626 0.415684 0.393406 0.074 Uiso 0.5 1 calc R U P A 2
C93A C 0.6606(9) 0.6934(9) 0.4302(4) 0.0395(18) Uani 0.406(7) 1 d . U P D 2
H93A H 0.706316 0.703550 0.400225 0.047 Uiso 0.406(7) 1 calc R U P D 2
C95A C 0.6884(9) 0.6739(10) 0.4804(4) 0.0466(19) Uani 0.406(7) 1 d . U P D 2
H95A H 0.749366 0.680468 0.484517 0.056 Uiso 0.406(7) 1 calc R U P D 2
C23A C 0.6245(11) 0.6446(10) 0.5242(5) 0.045(2) Uani 0.406(7) 1 d . U P D 2
H23A H 0.646544 0.611574 0.557047 0.054 Uiso 0.406(7) 1 calc R U P D 2
C89A C 0.5088(12) 0.6715(14) 0.5149(6) 0.060(3) Uani 0.406(7) 1 d . U P D 2
H89A H 0.457130 0.682536 0.542289 0.072 Uiso 0.406(7) 1 calc R U P D 2
C21A C 0.4913(14) 0.6769(13) 0.4653(7) 0.051(3) Uani 0.406(7) 1 d . U P D 2
H21A H 0.433221 0.665548 0.460246 0.061 Uiso 0.406(7) 1 calc R U P D 2
N8 N 0.8290(6) 0.3962(6) 0.4442(3) 0.0509(16) Uani 0.5 1 d D U P A 1
N8A N 0.7309(10) 0.4168(10) 0.4461(5) 0.059(3) Uani 0.5 1 d D U P A 2
F7A F 0.1837(9) 1.1148(9) 0.1456(5) 0.086(3) Uani 0.5 1 d . U P C 2
F11A F 0.1079(7) 1.1895(8) 0.2147(4) 0.107(3) Uani 0.5 1 d . U P C 2
F5A F 0.2572(10) 1.1888(6) 0.2247(6) 0.107(3) Uani 0.5 1 d . U P C 2
F9A F 0.3284(9) 1.1187(7) 0.1602(5) 0.115(3) Uani 0.5 1 d . U P C 2
F2A F 0.2121(7) 1.2652(6) 0.1471(4) 0.079(2) Uani 0.5 1 d . U P C 2
C98 C 0.6834(6) 0.9950(4) 0.3896(2) 0.0771(15) Uani 1 1 d D U . . .
C99 C 0.7565(9) 0.9495(7) 0.3485(5) 0.0636(17) Uani 0.5 1 d . U P E -1
H99A H 0.822623 0.951451 0.351714 0.076 Uiso 0.5 1 calc R U P E -1
H99B H 0.757208 0.880471 0.353920 0.076 Uiso 0.5 1 calc R U P E -1
C100 C 0.6015(11) 1.0619(8) 0.3807(5) 0.068(2) Uani 0.5 1 d . U P E -1
H100 H 0.595783 1.096828 0.345757 0.081 Uiso 0.5 1 calc R U P E -1
C104 C 0.6601(12) 0.9227(10) 0.4428(5) 0.081(3) Uani 0.5 1 d . U P E -1
H104 H 0.701918 0.858312 0.448979 0.098 Uiso 0.5 1 calc R U P E -1
C103 C 0.5784(12) 0.9486(9) 0.4832(6) 0.082(3) Uani 0.5 1 d . U P E -1
H103 H 0.575213 0.912356 0.518097 0.098 Uiso 0.5 1 calc R U P E -1
C101 C 0.5199(12) 1.0877(9) 0.4187(5) 0.081(3) Uani 0.5 1 d . U P E -1
H101 H 0.472151 1.148148 0.410508 0.098 Uiso 0.5 1 calc R U P E -1
C102 C 0.5091(12) 1.0285(9) 0.4654(5) 0.080(3) Uani 0.5 1 d . U P E -1
H102 H 0.449120 1.044153 0.487130 0.096 Uiso 0.5 1 calc R U P E -1
C99A C 0.6821(9) 0.9559(7) 0.3457(4) 0.0551(15) Uani 0.5 1 d . U P E 2
H99C H 0.613478 0.963408 0.341871 0.066 Uiso 0.5 1 calc R U P E 2
H99D H 0.715553 0.885367 0.353127 0.066 Uiso 0.5 1 calc R U P E 2
C105 C 0.6290(13) 1.0902(9) 0.3931(5) 0.081(3) Uani 0.5 1 d . U P E 2
H105 H 0.586901 1.127242 0.367498 0.097 Uiso 0.5 1 calc R U P E 2
C1A C 0.6346(13) 1.1320(11) 0.4325(5) 0.097(3) Uani 0.5 1 d D U P E 2
H1AA H 0.587770 1.191402 0.436657 0.117 Uiso 0.5 1 calc R U P E 2
C1B C 0.7642(13) 0.9964(11) 0.4614(5) 0.093(3) Uani 0.5 1 d D U P E 2
H1BA H 0.809441 0.962102 0.485722 0.111 Uiso 0.5 1 calc R U P E 2
C1C C 0.7058(12) 1.0908(11) 0.4663(5) 0.106(4) Uani 0.5 1 d D U P E 2
H1C H 0.714494 1.123199 0.490533 0.127 Uiso 0.5 1 calc R U P E 2
C1D C 0.7596(10) 0.9514(8) 0.4239(4) 0.062(2) Uani 0.5 1 d . U P E 2
H1D H 0.806127 0.891543 0.420160 0.074 Uiso 0.5 1 calc R U P E 2
C106 C 0.8550(11) 0.2972(9) 0.4320(4) 0.071(2) Uani 0.5 1 d D U P A 1
H10A H 0.922967 0.281759 0.414657 0.085 Uiso 0.5 1 calc R U P A 1
H10B H 0.811565 0.298059 0.407548 0.085 Uiso 0.5 1 calc R U P A 1
C107 C 0.7301(11) 0.4029(17) 0.4582(8) 0.076(4) Uani 0.5 1 d D U P A 1
H10C H 0.717105 0.381068 0.495969 0.114 Uiso 0.5 1 calc R U P A 1
H10D H 0.711352 0.361713 0.440926 0.114 Uiso 0.5 1 calc R U P A 1
H10E H 0.692046 0.470651 0.447446 0.114 Uiso 0.5 1 calc R U P A 1
C109 C 0.8118(11) 0.2265(10) 0.5163(6) 0.080(2) Uani 0.5 1 d . U P A 2
H109 H 0.742830 0.252251 0.520023 0.097 Uiso 0.5 1 calc R U P A 2
C113 C 0.9638(9) 0.2190(10) 0.4718(5) 0.071(2) Uani 0.5 1 d . U P A 2
H113 H 1.006799 0.243615 0.443704 0.085 Uiso 0.5 1 calc R U P A 2
C110 C 0.8462(12) 0.1532(12) 0.5531(6) 0.092(3) Uani 0.5 1 d . U P A 2
H110 H 0.803789 0.130167 0.582022 0.110 Uiso 0.5 1 calc R U P A 2
C112 C 1.0051(11) 0.1405(12) 0.5052(5) 0.085(3) Uani 0.5 1 d . U P A 2
H112 H 1.072124 0.107793 0.498323 0.102 Uiso 0.5 1 calc R U P A 2
C108 C 0.8622(9) 0.2725(9) 0.4723(5) 0.071(2) Uani 0.5 1 d D U P A 2
C114 C 0.8454(7) 0.2186(6) 0.4807(3) 0.071(2) Uani 0.5 1 d DG U P A 1
C1E C 0.7825(7) 0.1620(7) 0.4850(4) 0.096(3) Uani 0.5 1 d G U P A 1
H1E H 0.740218 0.176960 0.459314 0.116 Uiso 0.5 1 calc R U P A 1
C1F C 0.7813(7) 0.0835(7) 0.5270(4) 0.105(4) Uani 0.5 1 d G U P A 1
H1F H 0.738250 0.044811 0.529947 0.126 Uiso 0.5 1 calc R U P A 1
C1G C 0.8431(8) 0.0617(6) 0.5647(4) 0.101(3) Uani 0.5 1 d G U P A 1
H1G H 0.842300 0.008001 0.593328 0.122 Uiso 0.5 1 calc R U P A 1
C111 C 0.9061(8) 0.1183(8) 0.5603(3) 0.100(3) Uani 0.5 1 d G U P A 1
H111 H 0.948318 0.103339 0.586079 0.120 Uiso 0.5 1 calc R U P A 1
C1I C 0.9072(7) 0.1968(7) 0.5184(4) 0.088(2) Uani 0.5 1 d G U P A 1
H1I H 0.950288 0.235488 0.515446 0.105 Uiso 0.5 1 calc R U P A 1
C1H C 0.9512(12) 0.1069(13) 0.5492(7) 0.099(3) Uani 0.5 1 d . U P A 2
H1H H 0.980031 0.055993 0.576187 0.119 Uiso 0.5 1 calc R U P A 2
Cu5A Cu 0.7167(3) 0.5350(3) 0.2359(7) 0.0162(14) Uani 0.24(2) 1 d . . P A 2
C91A C 0.8295(7) 0.9739(10) 0.2824(5) 0.047(2) Uani 0.5 1 d D U P E 2
H91D H 0.849739 0.904125 0.282792 0.070 Uiso 0.5 1 calc R U P E 2
H91E H 0.861657 0.986005 0.307903 0.070 Uiso 0.5 1 calc R U P E 2
H91F H 0.848153 1.010236 0.247617 0.070 Uiso 0.5 1 calc R U P E 2
C87A C 0.6777(11) 0.9810(10) 0.2569(5) 0.052(2) Uani 0.5 1 d . U P E 2
H87C H 0.606271 1.008016 0.264203 0.062 Uiso 0.5 1 calc R U P E 2
H87D H 0.699030 1.010904 0.220642 0.062 Uiso 0.5 1 calc R U P E 2
F3A F 0.7138(9) 0.8194(6) 0.5691(5) 0.108(4) Uani 0.5 1 d . . P B 2
F12A F 0.8553(10) 0.8079(10) 0.5806(6) 0.139(4) Uani 0.5 1 d . U P B 2
C115 C 0.8149(8) 0.3556(10) 0.4281(4) 0.059(2) Uani 0.5 1 d D U P A 2
H11A H 0.862117 0.393536 0.410326 0.071 Uiso 0.5 1 calc R U P A 2
H11B H 0.800546 0.326718 0.402181 0.071 Uiso 0.5 1 calc R U P A 2
C116 C 0.7628(10) 0.4851(10) 0.4637(5) 0.088(4) Uani 0.5 1 d D U P A 2
H11C H 0.804873 0.515433 0.435388 0.131 Uiso 0.5 1 calc R U P A 2
H11D H 0.799469 0.450637 0.493392 0.131 Uiso 0.5 1 calc R U P A 2
H11E H 0.705885 0.535424 0.474298 0.131 Uiso 0.5 1 calc R U P A 2
Cl2 Cl 0.4234(7) 1.1354(8) 0.0581(3) 0.108(3) Uani 0.25 1 d D U P C -2
Cl1 Cl 0.3300(8) 1.2234(8) 0.1299(4) 0.138(3) Uani 0.25 1 d D U P C -2
C2A C 0.445(3) 1.209(3) 0.0944(13) 0.108(5) Uani 0.25 1 d D U P C -2
H2AA H 0.498189 1.174200 0.116215 0.130 Uiso 0.25 1 calc R U P C -2
H2AB H 0.455811 1.270842 0.072656 0.130 Uiso 0.25 1 calc R U P C -2
Cl3 Cl 0.4289(8) 1.2124(7) 0.0539(4) 0.113(3) Uani 0.25 1 d D U P F -1
Cl4 Cl 0.3633(13) 1.3245(12) 0.1227(7) 0.183(5) Uani 0.25 1 d D U P F -1
C117 C 0.440(3) 1.219(3) 0.1112(14) 0.108(5) Uani 0.25 1 d D U P F -1
H11F H 0.508045 1.216692 0.113160 0.129 Uiso 0.25 1 calc R U P F -1
H11G H 0.423227 1.163234 0.137408 0.129 Uiso 0.25 1 calc R U P F -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 Cu6 2.7397(6) . ?
Cu1 Cu3 2.4653(6) . ?
Cu1 Cu2 2.5818(6) . ?
Cu1 Cu5 2.841(5) . ?
Cu1 P1 2.2341(9) . ?
Cu1 C10 2.303(3) . ?
Cu1 C28 2.125(3) . ?
Cu1 C58 2.038(4) . ?
Cu1 Cu5A 2.630(6) . ?
Cu4 Cu3 2.5795(6) . ?
Cu4 Cu5 2.6975(16) . ?
Cu4 N4 2.115(3) . ?
Cu4 N6 2.127(3) . ?
Cu4 C20 2.183(3) . ?
Cu4 C58 2.330(4) . ?
Cu4 C68 2.385(4) . ?
Cu4 C45 2.378(6) . ?
Cu4 Cu5A 2.777(6) . ?
Cu6 Cu3 2.5233(6) . ?
Cu6 Cu2 2.6738(6) . ?
Cu6 Cu5 2.593(3) . ?
Cu6 P3 2.2132(10) . ?
Cu6 C10 2.134(3) . ?
Cu6 C20 2.089(3) . ?
Cu6 C28 2.380(3) . ?
Cu6 C45A 2.282(10) . ?
Cu6 Cu5A 2.845(13) . ?
Cu3 P6 2.2020(10) . ?
Cu3 C10 2.016(3) . ?
Cu3 C20 2.381(3) . ?
Cu3 C58 2.162(4) . ?
Cu2 N7 2.021(3) . ?
Cu2 N2 2.137(3) . ?
Cu2 C28 1.996(3) . ?
Cu5 P4 2.2625(16) . ?
Cu5 C20 2.099(6) . ?
Cu5 C28 2.180(4) . ?
Cu5 C46 2.186(4) . ?
P1 C6 1.817(3) . ?
P1 C8 1.841(3) . ?
P1 C48 1.824(3) . ?
P4 C22 1.828(3) . ?
P4 C34 1.825(4) . ?
P4 C38 1.818(3) . ?
P4 Cu5A 2.249(4) . ?
P6 C50 1.818(4) . ?
P6 C52 1.822(4) . ?
P6 C76 1.834(3) . ?
P3 C66 1.826(4) . ?
P3 C74 1.814(4) . ?
P3 C73 1.816(4) . ?
P2 F1 1.565(3) . ?
P2 F6 1.532(3) . ?
P2 F8 1.641(4) . ?
P2 F10 1.626(4) . ?
P2 F12 1.479(7) . ?
P2 F3 1.661(6) . ?
P2 F3A 1.563(7) . ?
P2 F12A 1.617(11) . ?
P5 F4 1.587(4) . ?
P5 F7 1.544(11) . ?
P5 F2 1.545(8) . ?
P5 F9 1.478(8) . ?
P5 F5 1.654(7) . ?
P5 F11 1.713(9) . ?
P5 F7A 1.543(11) . ?
P5 F11A 1.449(9) . ?
P5 F5A 1.608(9) . ?
P5 F9A 1.788(12) . ?
P5 F2A 1.821(10) . ?
N1 C1 1.460(4) . ?
N1 C4 1.471(4) . ?
N1 C90 1.461(4) . ?
N4 C32 1.351(4) . ?
N4 C76 1.356(4) . ?
N6 C34 1.353(4) . ?
N6 C57 1.345(5) . ?
N7 C66 1.360(5) . ?
N7 C88 1.347(5) . ?
N2 C8 1.355(4) . ?
N2 C59 1.345(5) . ?
N5 C25 1.456(5) . ?
N5 C51 1.463(5) . ?
N5 C13 1.461(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C14 1.511(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C68 1.480(4) . ?
C6 C12 1.400(5) . ?
C6 C18 1.396(5) . ?
C8 C16 1.379(5) . ?
C10 C2 1.206(5) . ?
C12 H12 0.9500 . ?
C12 C42 1.388(5) . ?
C14 C36 1.389(5) . ?
C14 C65 1.382(5) . ?
C16 H16 0.9500 . ?
C16 C84 1.393(5) . ?
C18 H18 0.9500 . ?
C18 C30 1.392(5) . ?
C20 C45 1.211(7) . ?
C20 C45A 1.110(11) . ?
C20 Cu5A 2.468(16) . ?
C22 C72 1.385(5) . ?
C22 C80 1.395(5) . ?
C24 H24 0.9500 . ?
C24 C40 1.380(6) . ?
C24 C70 1.391(6) . ?
C26 H26 0.9500 . ?
C26 C38 1.393(5) . ?
C26 C40 1.388(5) . ?
C28 C46 1.232(5) . ?
C28 Cu5A 2.098(5) . ?
C30 H30 0.9500 . ?
C30 C60 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C54 1.375(5) . ?
C34 C61 1.392(5) . ?
C36 H36 0.9500 . ?
C36 C82 1.389(6) . ?
C38 C78 1.395(5) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C42 C60 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C48 1.387(5) . ?
C44 C15 1.396(5) . ?
C46 C13 1.494(5) . ?
C46 Cu5A 2.085(6) . ?
C48 C35 1.393(6) . ?
C50 C56 1.385(6) . ?
C50 C85 1.377(6) . ?
C52 C86 1.393(5) . ?
C52 C67 1.394(5) . ?
C54 H54 0.9500 . ?
C54 C64 1.377(6) . ?
C56 H56 0.9500 . ?
C56 C92 1.396(6) . ?
C58 C68 1.218(5) . ?
C58 Cu5A 2.370(8) . ?
C60 H60 0.9500 . ?
C62 C94 1.392(6) . ?
C62 C51 1.497(6) . ?
C62 C71 1.388(7) . ?
C64 H64 0.9500 . ?
C64 C49 1.386(5) . ?
C66 C39 1.389(5) . ?
C70 H70 0.9500 . ?
C70 C78 1.388(5) . ?
C72 H72 0.9500 . ?
C72 C7 1.394(5) . ?
C74 C29 1.368(6) . ?
C74 C83 1.395(7) . ?
C76 C49 1.381(5) . ?
C78 H78 0.9500 . ?
C80 H80 0.9500 . ?
C80 C53 1.397(6) . ?
C82 H82 0.9500 . ?
C82 C97 1.390(7) . ?
C84 H84 0.9500 . ?
C84 C96 1.372(6) . ?
C86 H86 0.9500 . ?
C86 C31 1.386(6) . ?
C88 H88 0.9500 . ?
C88 C41 1.390(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C19 1.353(7) . ?
C94 H94 0.9500 . ?
C94 C5 1.392(7) . ?
C96 H96 0.9500 . ?
C96 C59 1.387(6) . ?
C97 H97 0.9500 . ?
C97 C55 1.371(8) . ?
C49 H49 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C27 1.366(7) . ?
C27 H27 0.9500 . ?
C27 C7 1.378(7) . ?
C55 H55 0.9500 . ?
C55 C65 1.397(6) . ?
C7 H7 0.9500 . ?
N3 C87 1.366(9) . ?
N3 C91 1.462(19) . ?
N3 C99 1.512(13) . ?
N3 C99A 1.508(12) . ?
N3 C91A 1.372(9) . ?
N3 C87A 1.536(15) . ?
C57 H57 0.9500 . ?
C57 C37 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C75 1.394(6) . ?
C59 H59 0.9500 . ?
C15 H15 0.9500 . ?
C15 C69 1.358(7) . ?
C61 H61 0.9500 . ?
C61 C81 1.377(6) . ?
C31 H31 0.9500 . ?
C31 C33 1.393(7) . ?
C63 H63 0.9500 . ?
C63 C75 1.350(8) . ?
C63 C77 1.371(8) . ?
C2 C87 1.498(15) . ?
C2 C87A 1.533(14) . ?
C65 H65 0.9500 . ?
C33 H33 0.9500 . ?
C33 C17 1.374(7) . ?
C67 H67 0.9500 . ?
C67 C17 1.388(6) . ?
C17 H17 0.9500 . ?
C69 H69 0.9500 . ?
C69 C9 1.388(7) . ?
C35 H35 0.9500 . ?
C35 C9 1.390(6) . ?
C71 H71 0.9500 . ?
C71 C79 1.397(8) . ?
C9 H9 0.9500 . ?
C73 C21 1.432(10) . ?
C73 C93 1.349(8) . ?
C73 C93A 1.540(12) . ?
C73 C21A 1.327(18) . ?
C37 H37 0.9500 . ?
C37 C81 1.376(6) . ?
C75 H75 0.9500 . ?
C19 H19 0.9500 . ?
C19 C11 1.356(8) . ?
C77 H77 0.9500 . ?
C77 C83 1.405(7) . ?
C39 H39 0.9500 . ?
C39 C3 1.386(8) . ?
C79 H79 0.9500 . ?
C79 C43 1.387(9) . ?
C5 H5 0.9500 . ?
C5 C43 1.354(9) . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C41 C3 1.364(9) . ?
C83 H83 0.9500 . ?
C21 H21 0.9500 . ?
C21 C89 1.392(13) . ?
C85 H85 0.9500 . ?
C85 C11 1.386(8) . ?
C43 H43 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C11 H11 0.9500 . ?
C89 H89 0.9500 . ?
C89 C23 1.407(14) . ?
C45 C47 1.501(9) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C95 1.327(12) . ?
C93 H93 0.9500 . ?
C93 C95 1.378(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 N8 1.371(10) . ?
C95 H95 0.9500 . ?
C3 H3 0.9500 . ?
C45A C47A 1.535(14) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A N8A 1.470(18) . ?
C93A H93A 0.9500 . ?
C93A C95A 1.411(14) . ?
C95A H95A 0.9500 . ?
C95A C23A 1.410(16) . ?
C23A H23A 0.9500 . ?
C23A C89A 1.66(2) . ?
C89A H89A 0.9500 . ?
C89A C21A 1.38(2) . ?
C21A H21A 0.9500 . ?
N8 C106 1.504(13) . ?
N8 C107 1.391(16) . ?
N8A C115 1.365(14) . ?
N8A C116 1.445(16) . ?
F9A Cl1 1.552(16) . ?
F2A Cl1 1.648(14) . ?
C98 C99 1.515(14) . ?
C98 C100 1.307(15) . ?
C98 C104 1.589(14) . ?
C98 C99A 1.451(11) . ?
C98 C105 1.404(14) . ?
C98 C1D 1.459(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H100 0.9500 . ?
C100 C101 1.430(19) . ?
C104 H104 0.9500 . ?
C104 C103 1.47(2) . ?
C103 H103 0.9500 . ?
C103 C102 1.339(18) . ?
C101 H101 0.9500 . ?
C101 C102 1.339(17) . ?
C102 H102 0.9500 . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C105 H105 0.9500 . ?
C105 C1A 1.39(2) . ?
C1A H1AA 0.9500 . ?
C1A C1C 1.397(16) . ?
C1B H1BA 0.9500 . ?
C1B C1C 1.419(15) . ?
C1B C1D 1.367(17) . ?
C1C H1C 0.9500 . ?
C1D H1D 0.9500 . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C106 C114 1.520(12) . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C109 H109 0.9500 . ?
C109 C110 1.30(2) . ?
C109 C108 1.393(19) . ?
C113 H113 0.9500 . ?
C113 C112 1.319(19) . ?
C113 C108 1.443(17) . ?
C110 H110 0.9500 . ?
C110 C1H 1.46(2) . ?
C112 H112 0.9500 . ?
C112 C1H 1.35(2) . ?
C108 C115 1.555(12) . ?
C114 C1E 1.3900 . ?
C114 C1I 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C1F C1G 1.3900 . ?
C1G H1G 0.9500 . ?
C1G C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C1I 1.3900 . ?
C1I H1I 0.9500 . ?
C1H H1H 0.9500 . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C116 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
Cl2 C2A 1.76(3) . ?
Cl1 C2A 1.73(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
Cl3 C117 1.61(3) . ?
Cl4 C117 1.68(3) . ?
C117 H11F 0.9900 . ?
C117 H11G 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu6 Cu1 Cu5 55.35(12) . . ?
Cu3 Cu1 Cu6 57.708(16) . . ?
Cu3 Cu1 Cu2 111.58(2) . . ?
Cu3 Cu1 Cu5 73.59(8) . . ?
Cu3 Cu1 Cu5A 79.1(3) . . ?
Cu2 Cu1 Cu6 60.238(15) . . ?
Cu2 Cu1 Cu5 93.45(7) . . ?
Cu2 Cu1 Cu5A 97.75(19) . . ?
P1 Cu1 Cu6 142.42(3) . . ?
P1 Cu1 Cu3 137.13(3) . . ?
P1 Cu1 Cu2 84.55(3) . . ?
P1 Cu1 Cu5 147.40(10) . . ?
P1 Cu1 C10 108.60(9) . . ?
P1 Cu1 Cu5A 139.9(3) . . ?
C10 Cu1 Cu6 49.13(9) . . ?
C10 Cu1 Cu3 49.88(9) . . ?
C10 Cu1 Cu2 68.99(9) . . ?
C10 Cu1 Cu5 100.86(15) . . ?
C10 Cu1 Cu5A 109.5(4) . . ?
C28 Cu1 Cu6 56.90(9) . . ?
C28 Cu1 Cu3 109.61(9) . . ?
C28 Cu1 Cu2 49.01(9) . . ?
C28 Cu1 Cu5 49.55(9) . . ?
C28 Cu1 P1 110.53(9) . . ?
C28 Cu1 C10 99.34(12) . . ?
C28 Cu1 Cu5A 51.02(15) . . ?
C58 Cu1 Cu6 96.97(10) . . ?
C58 Cu1 Cu3 56.43(11) . . ?
C58 Cu1 Cu2 154.49(9) . . ?
C58 Cu1 Cu5 62.29(11) . . ?
C58 Cu1 P1 119.94(10) . . ?
C58 Cu1 C10 105.98(14) . . ?
C58 Cu1 C28 110.33(13) . . ?
C58 Cu1 Cu5A 59.40(16) . . ?
Cu5A Cu1 Cu6 63.9(4) . . ?
Cu3 Cu4 Cu5 74.41(4) . . ?
Cu3 Cu4 Cu5A 74.57(11) . . ?
N4 Cu4 Cu3 94.18(8) . . ?
N4 Cu4 Cu5 164.52(15) . . ?
N4 Cu4 N6 100.70(11) . . ?
N4 Cu4 C20 133.02(11) . . ?
N4 Cu4 C58 102.60(12) . . ?
N4 Cu4 C68 88.38(11) . . ?
N4 Cu4 C45 110.13(17) . . ?
N4 Cu4 Cu5A 156.8(3) . . ?
N6 Cu4 Cu3 159.53(8) . . ?
N6 Cu4 Cu5 93.05(11) . . ?
N6 Cu4 C20 100.24(12) . . ?
N6 Cu4 C58 135.82(12) . . ?
N6 Cu4 C68 115.54(11) . . ?
N6 Cu4 C45 87.43(17) . . ?
N6 Cu4 Cu5A 95.79(13) . . ?
C20 Cu4 Cu3 59.31(8) . . ?
C20 Cu4 Cu5 49.57(16) . . ?
C20 Cu4 C58 90.49(12) . . ?
C20 Cu4 C68 118.79(12) . . ?
C20 Cu4 C45 30.40(18) . . ?
C20 Cu4 Cu5A 58.2(4) . . ?
C58 Cu4 Cu3 51.95(9) . . ?
C58 Cu4 Cu5 62.18(16) . . ?
C58 Cu4 C68 29.90(12) . . ?
C58 Cu4 C45 118.13(18) . . ?
C58 Cu4 Cu5A 54.4(3) . . ?
C68 Cu4 Cu3 78.57(8) . . ?
C68 Cu4 Cu5 79.23(18) . . ?
C68 Cu4 Cu5A 69.7(3) . . ?
C45 Cu4 Cu3 74.21(15) . . ?
C45 Cu4 Cu5 77.3(2) . . ?
C45 Cu4 C68 147.87(18) . . ?
Cu1 Cu6 Cu5A 56.2(3) . . ?
Cu3 Cu6 Cu1 55.681(15) . . ?
Cu3 Cu6 Cu2 106.84(2) . . ?
Cu3 Cu6 Cu5 77.19(7) . . ?
Cu3 Cu6 Cu5A 74.21(11) . . ?
Cu2 Cu6 Cu1 56.953(15) . . ?
Cu2 Cu6 Cu5A 90.7(2) . . ?
Cu5 Cu6 Cu1 64.31(15) . . ?
Cu5 Cu6 Cu2 97.22(12) . . ?
P3 Cu6 Cu1 137.86(3) . . ?
P3 Cu6 Cu3 151.62(3) . . ?
P3 Cu6 Cu2 80.95(3) . . ?
P3 Cu6 Cu5 129.81(9) . . ?
P3 Cu6 C28 104.50(8) . . ?
P3 Cu6 C45A 95.7(3) . . ?
P3 Cu6 Cu5A 133.80(13) . . ?
C10 Cu6 Cu1 54.71(9) . . ?
C10 Cu6 Cu3 50.47(9) . . ?
C10 Cu6 Cu2 69.50(10) . . ?
C10 Cu6 Cu5 114.35(16) . . ?
C10 Cu6 P3 111.72(9) . . ?
C10 Cu6 C28 96.74(12) . . ?
C10 Cu6 C45A 132.4(3) . . ?
C10 Cu6 Cu5A 107.3(2) . . ?
C20 Cu6 Cu1 95.78(9) . . ?
C20 Cu6 Cu3 61.31(9) . . ?
C20 Cu6 Cu2 147.60(9) . . ?
C20 Cu6 Cu5 51.90(13) . . ?
C20 Cu6 P3 124.63(9) . . ?
C20 Cu6 C10 111.05(13) . . ?
C20 Cu6 C28 103.65(12) . . ?
C20 Cu6 C45A 29.0(3) . . ?
C20 Cu6 Cu5A 57.6(2) . . ?
C28 Cu6 Cu1 48.42(8) . . ?
C28 Cu6 Cu3 99.97(8) . . ?
C28 Cu6 Cu2 46.07(8) . . ?
C28 Cu6 Cu5 51.79(13) . . ?
C28 Cu6 Cu5A 46.3(2) . . ?
C45A Cu6 Cu1 123.3(3) . . ?
C45A Cu6 Cu3 87.4(3) . . ?
C45A Cu6 Cu2 156.1(3) . . ?
C45A Cu6 C28 113.7(3) . . ?
C45A Cu6 Cu5A 74.6(4) . . ?
Cu1 Cu3 Cu4 101.44(2) . . ?
Cu1 Cu3 Cu6 66.612(17) . . ?
Cu6 Cu3 Cu4 98.25(2) . . ?
P6 Cu3 Cu1 149.81(3) . . ?
P6 Cu3 Cu4 87.07(3) . . ?
P6 Cu3 Cu6 141.39(3) . . ?
P6 Cu3 C20 111.40(9) . . ?
C10 Cu3 Cu1 60.88(10) . . ?
C10 Cu3 Cu4 151.10(10) . . ?
C10 Cu3 Cu6 54.70(10) . . ?
C10 Cu3 P6 120.00(10) . . ?
C10 Cu3 C20 104.37(13) . . ?
C10 Cu3 C58 112.26(14) . . ?
C20 Cu3 Cu1 96.23(8) . . ?
C20 Cu3 Cu4 52.03(8) . . ?
C20 Cu3 Cu6 50.32(8) . . ?
C58 Cu3 Cu1 51.75(10) . . ?
C58 Cu3 Cu4 58.07(9) . . ?
C58 Cu3 Cu6 100.41(10) . . ?
C58 Cu3 P6 114.39(10) . . ?
C58 Cu3 C20 89.64(12) . . ?
Cu1 Cu2 Cu6 62.809(16) . . ?
N7 Cu2 Cu1 144.92(9) . . ?
N7 Cu2 Cu6 95.11(10) . . ?
N7 Cu2 N2 107.38(12) . . ?
N2 Cu2 Cu1 95.38(8) . . ?
N2 Cu2 Cu6 157.15(8) . . ?
C28 Cu2 Cu1 53.47(9) . . ?
C28 Cu2 Cu6 59.17(10) . . ?
C28 Cu2 N7 139.61(13) . . ?
C28 Cu2 N2 103.24(12) . . ?
Cu4 Cu5 Cu1 89.66(10) . . ?
Cu6 Cu5 Cu1 60.35(5) . . ?
Cu6 Cu5 Cu4 93.63(9) . . ?
P4 Cu5 Cu1 139.5(3) . . ?
P4 Cu5 Cu4 81.93(5) . . ?
P4 Cu5 Cu6 159.1(3) . . ?
C20 Cu5 Cu1 92.64(10) . . ?
C20 Cu5 Cu4 52.36(10) . . ?
C20 Cu5 Cu6 51.58(12) . . ?
C20 Cu5 P4 112.1(2) . . ?
C20 Cu5 C28 110.58(17) . . ?
C20 Cu5 C46 134.3(2) . . ?
C28 Cu5 Cu1 47.88(12) . . ?
C28 Cu5 Cu4 136.16(15) . . ?
C28 Cu5 Cu6 59.05(9) . . ?
C28 Cu5 P4 135.5(2) . . ?
C28 Cu5 C46 32.77(13) . . ?
C46 Cu5 Cu1 75.99(16) . . ?
C46 Cu5 Cu4 163.9(3) . . ?
C46 Cu5 Cu6 85.68(10) . . ?
C46 Cu5 P4 104.16(13) . . ?
C6 P1 Cu1 115.32(11) . . ?
C6 P1 C8 102.41(15) . . ?
C6 P1 C48 103.55(15) . . ?
C8 P1 Cu1 111.31(11) . . ?
C48 P1 Cu1 119.67(12) . . ?
C48 P1 C8 102.51(16) . . ?
C22 P4 Cu5 114.80(13) . . ?
C22 P4 Cu5A 117.77(16) . . ?
C34 P4 Cu5 111.11(17) . . ?
C34 P4 C22 103.93(15) . . ?
C34 P4 Cu5A 119.2(3) . . ?
C38 P4 Cu5 118.9(2) . . ?
C38 P4 C22 103.62(15) . . ?
C38 P4 C34 102.83(15) . . ?
C38 P4 Cu5A 107.4(4) . . ?
C50 P6 Cu3 116.30(13) . . ?
C50 P6 C52 104.29(17) . . ?
C50 P6 C76 104.05(17) . . ?
C52 P6 Cu3 115.69(12) . . ?
C52 P6 C76 101.32(16) . . ?
C76 P6 Cu3 113.42(12) . . ?
C66 P3 Cu6 113.01(12) . . ?
C74 P3 Cu6 115.33(13) . . ?
C74 P3 C66 102.53(19) . . ?
C74 P3 C73 104.57(18) . . ?
C73 P3 Cu6 116.25(17) . . ?
C73 P3 C66 103.6(2) . . ?
F1 P2 F8 86.94(18) . . ?
F1 P2 F10 86.2(2) . . ?
F1 P2 F3 161.8(3) . . ?
F1 P2 F12A 84.1(5) . . ?
F6 P2 F1 93.61(19) . . ?
F6 P2 F8 170.8(3) . . ?
F6 P2 F10 85.3(3) . . ?
F6 P2 F3 95.2(3) . . ?
F6 P2 F3A 79.6(4) . . ?
F6 P2 F12A 89.3(7) . . ?
F8 P2 F3 81.9(3) . . ?
F10 P2 F8 85.6(3) . . ?
F10 P2 F3 78.7(3) . . ?
F12 P2 F1 100.7(3) . . ?
F12 P2 F6 107.3(4) . . ?
F12 P2 F8 81.6(4) . . ?
F12 P2 F10 165.1(3) . . ?
F12 P2 F3 91.9(4) . . ?
F3A P2 F1 164.6(6) . . ?
F3A P2 F8 101.9(5) . . ?
F3A P2 F10 106.9(5) . . ?
F3A P2 F12A 81.9(6) . . ?
F12A P2 F8 99.9(7) . . ?
F12A P2 F10 168.6(6) . . ?
F4 P5 F5 83.4(3) . . ?
F4 P5 F11 80.9(3) . . ?
F4 P5 F5A 94.6(4) . . ?
F4 P5 F9A 84.7(3) . . ?
F4 P5 F2A 163.3(4) . . ?
F7 P5 F4 93.0(5) . . ?
F7 P5 F2 91.1(5) . . ?
F7 P5 F5 176.0(5) . . ?
F7 P5 F11 97.9(7) . . ?
F2 P5 F4 168.9(4) . . ?
F2 P5 F5 92.7(4) . . ?
F2 P5 F11 88.2(5) . . ?
F9 P5 F4 92.6(3) . . ?
F9 P5 F7 89.7(7) . . ?
F9 P5 F2 97.8(5) . . ?
F9 P5 F5 88.7(5) . . ?
F9 P5 F11 170.2(5) . . ?
F5 P5 F11 83.2(5) . . ?
F7A P5 F4 90.2(5) . . ?
F7A P5 F5A 162.1(8) . . ?
F7A P5 F9A 83.8(6) . . ?
F7A P5 F2A 90.5(5) . . ?
F11A P5 F4 102.7(5) . . ?
F11A P5 F7A 102.1(7) . . ?
F11A P5 F5A 93.6(7) . . ?
F11A P5 F9A 170.4(6) . . ?
F11A P5 F2A 93.5(5) . . ?
F5A P5 F9A 79.6(7) . . ?
F5A P5 F2A 80.0(5) . . ?
F9A P5 F2A 78.8(4) . . ?
C1 N1 C4 111.7(3) . . ?
C1 N1 C90 110.3(3) . . ?
C90 N1 C4 109.3(3) . . ?
C32 N4 Cu4 119.7(2) . . ?
C32 N4 C76 116.9(3) . . ?
C76 N4 Cu4 122.9(2) . . ?
C34 N6 Cu4 122.2(2) . . ?
C57 N6 Cu4 119.0(2) . . ?
C57 N6 C34 116.8(3) . . ?
C66 N7 Cu2 121.9(2) . . ?
C88 N7 Cu2 120.6(3) . . ?
C88 N7 C66 117.2(3) . . ?
C8 N2 Cu2 120.4(2) . . ?
C59 N2 Cu2 119.2(3) . . ?
C59 N2 C8 117.5(3) . . ?
C25 N5 C51 111.5(3) . . ?
C25 N5 C13 112.1(3) . . ?
C13 N5 C51 112.5(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C14 111.8(3) . . ?
H1A C1 H1B 107.9 . . ?
C14 C1 H1A 109.3 . . ?
C14 C1 H1B 109.3 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C68 111.0(3) . . ?
H4A C4 H4B 108.0 . . ?
C68 C4 H4A 109.4 . . ?
C68 C4 H4B 109.4 . . ?
C12 C6 P1 123.4(3) . . ?
C18 C6 P1 117.1(2) . . ?
C18 C6 C12 119.5(3) . . ?
N2 C8 P1 113.7(3) . . ?
N2 C8 C16 122.4(3) . . ?
C16 C8 P1 123.8(3) . . ?
Cu6 C10 Cu1 76.16(11) . . ?
Cu3 C10 Cu1 69.24(10) . . ?
Cu3 C10 Cu6 74.83(12) . . ?
C2 C10 Cu1 125.1(3) . . ?
C2 C10 Cu6 132.8(3) . . ?
C2 C10 Cu3 148.7(3) . . ?
C6 C12 H12 120.1 . . ?
C42 C12 C6 119.8(3) . . ?
C42 C12 H12 120.1 . . ?
C36 C14 C1 120.1(3) . . ?
C65 C14 C1 121.0(4) . . ?
C65 C14 C36 118.9(3) . . ?
C8 C16 H16 120.3 . . ?
C8 C16 C84 119.3(4) . . ?
C84 C16 H16 120.3 . . ?
C6 C18 H18 120.0 . . ?
C30 C18 C6 120.0(3) . . ?
C30 C18 H18 120.0 . . ?
Cu4 C20 Cu3 68.67(9) . . ?
Cu4 C20 Cu5A 73.0(2) . . ?
Cu6 C20 Cu4 129.14(15) . . ?
Cu6 C20 Cu3 68.37(9) . . ?
Cu6 C20 Cu5 76.52(12) . . ?
Cu6 C20 Cu5A 76.75(15) . . ?
Cu3 C20 Cu5A 84.1(2) . . ?
Cu5 C20 Cu4 78.07(14) . . ?
Cu5 C20 Cu3 90.66(18) . . ?
C45 C20 Cu4 83.8(4) . . ?
C45 C20 Cu6 135.5(4) . . ?
C45 C20 Cu3 108.5(3) . . ?
C45 C20 Cu5 146.6(4) . . ?
C45A C20 Cu4 145.3(6) . . ?
C45A C20 Cu6 85.1(5) . . ?
C45A C20 Cu3 141.6(6) . . ?
C45A C20 Cu5A 117.4(7) . . ?
C72 C22 P4 123.1(3) . . ?
C72 C22 C80 118.6(3) . . ?
C80 C22 P4 118.1(3) . . ?
C40 C24 H24 120.1 . . ?
C40 C24 C70 119.7(3) . . ?
C70 C24 H24 120.1 . . ?
C38 C26 H26 119.7 . . ?
C40 C26 H26 119.7 . . ?
C40 C26 C38 120.7(3) . . ?
Cu1 C28 Cu6 74.68(10) . . ?
Cu1 C28 Cu5 82.57(15) . . ?
Cu2 C28 Cu1 77.52(11) . . ?
Cu2 C28 Cu6 74.76(10) . . ?
Cu2 C28 Cu5 142.25(19) . . ?
Cu2 C28 Cu5A 147.1(3) . . ?
Cu5 C28 Cu6 69.16(16) . . ?
C46 C28 Cu1 136.7(3) . . ?
C46 C28 Cu6 126.3(3) . . ?
C46 C28 Cu2 140.0(3) . . ?
C46 C28 Cu5 73.9(2) . . ?
C46 C28 Cu5A 72.3(3) . . ?
Cu5A C28 Cu1 77.1(2) . . ?
Cu5A C28 Cu6 78.6(4) . . ?
C18 C30 H30 120.0 . . ?
C60 C30 C18 119.9(3) . . ?
C60 C30 H30 120.0 . . ?
N4 C32 H32 118.1 . . ?
N4 C32 C54 123.7(3) . . ?
C54 C32 H32 118.1 . . ?
N6 C34 P4 113.6(2) . . ?
N6 C34 C61 123.3(3) . . ?
C61 C34 P4 123.2(3) . . ?
C14 C36 H36 119.6 . . ?
C14 C36 C82 120.9(4) . . ?
C82 C36 H36 119.6 . . ?
C26 C38 P4 122.8(3) . . ?
C26 C38 C78 118.9(3) . . ?
C78 C38 P4 118.3(3) . . ?
C24 C40 C26 120.1(4) . . ?
C24 C40 H40 119.9 . . ?
C26 C40 H40 119.9 . . ?
C12 C42 H42 119.8 . . ?
C60 C42 C12 120.5(3) . . ?
C60 C42 H42 119.8 . . ?
C48 C44 H44 120.0 . . ?
C48 C44 C15 119.9(4) . . ?
C15 C44 H44 120.0 . . ?
C28 C46 Cu5 73.3(2) . . ?
C28 C46 C13 160.9(3) . . ?
C28 C46 Cu5A 73.4(3) . . ?
C13 C46 Cu5 125.3(2) . . ?
C13 C46 Cu5A 125.7(3) . . ?
C44 C48 P1 123.8(3) . . ?
C44 C48 C35 118.9(3) . . ?
C35 C48 P1 117.3(3) . . ?
C56 C50 P6 123.6(3) . . ?
C85 C50 P6 118.7(3) . . ?
C85 C50 C56 117.6(4) . . ?
C86 C52 P6 116.6(3) . . ?
C86 C52 C67 119.0(3) . . ?
C67 C52 P6 124.4(3) . . ?
C32 C54 H54 120.5 . . ?
C32 C54 C64 119.1(3) . . ?
C64 C54 H54 120.5 . . ?
C50 C56 H56 119.8 . . ?
C50 C56 C92 120.5(4) . . ?
C92 C56 H56 119.8 . . ?
Cu1 C58 Cu4 126.68(16) . . ?
Cu1 C58 Cu3 71.82(11) . . ?
Cu1 C58 Cu5A 72.84(15) . . ?
Cu4 C58 Cu5A 72.4(3) . . ?
Cu3 C58 Cu4 69.98(11) . . ?
Cu3 C58 Cu5A 91.5(4) . . ?
C68 C58 Cu1 152.0(3) . . ?
C68 C58 Cu4 77.5(2) . . ?
C68 C58 Cu3 135.3(3) . . ?
C68 C58 Cu5A 107.2(3) . . ?
C30 C60 H60 119.9 . . ?
C42 C60 C30 120.2(3) . . ?
C42 C60 H60 119.9 . . ?
C94 C62 C51 122.1(4) . . ?
C71 C62 C94 118.5(5) . . ?
C71 C62 C51 119.4(4) . . ?
C54 C64 H64 120.9 . . ?
C54 C64 C49 118.2(4) . . ?
C49 C64 H64 120.9 . . ?
N7 C66 P3 114.4(2) . . ?
N7 C66 C39 121.7(4) . . ?
C39 C66 P3 123.9(4) . . ?
C4 C68 Cu4 120.3(2) . . ?
C58 C68 Cu4 72.6(2) . . ?
C58 C68 C4 166.7(4) . . ?
C24 C70 H70 119.9 . . ?
C78 C70 C24 120.3(4) . . ?
C78 C70 H70 119.9 . . ?
C22 C72 H72 119.7 . . ?
C22 C72 C7 120.5(4) . . ?
C7 C72 H72 119.7 . . ?
C29 C74 P3 118.4(3) . . ?
C29 C74 C83 118.5(4) . . ?
C83 C74 P3 123.1(3) . . ?
N4 C76 P6 115.7(2) . . ?
N4 C76 C49 122.1(3) . . ?
C49 C76 P6 122.2(3) . . ?
C38 C78 H78 119.9 . . ?
C70 C78 C38 120.2(4) . . ?
C70 C78 H78 119.9 . . ?
C22 C80 H80 119.9 . . ?
C22 C80 C53 120.2(4) . . ?
C53 C80 H80 119.9 . . ?
C36 C82 H82 120.2 . . ?
C36 C82 C97 119.5(4) . . ?
C97 C82 H82 120.2 . . ?
C16 C84 H84 120.7 . . ?
C96 C84 C16 118.6(4) . . ?
C96 C84 H84 120.7 . . ?
C52 C86 H86 119.7 . . ?
C31 C86 C52 120.6(4) . . ?
C31 C86 H86 119.7 . . ?
N7 C88 H88 118.4 . . ?
N7 C88 C41 123.2(5) . . ?
C41 C88 H88 118.4 . . ?
N1 C90 H90A 109.5 . . ?
N1 C90 H90B 109.5 . . ?
N1 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C56 C92 H92 119.7 . . ?
C19 C92 C56 120.5(4) . . ?
C19 C92 H92 119.7 . . ?
C62 C94 H94 119.7 . . ?
C5 C94 C62 120.6(6) . . ?
C5 C94 H94 119.7 . . ?
C84 C96 H96 120.4 . . ?
C84 C96 C59 119.2(4) . . ?
C59 C96 H96 120.4 . . ?
C82 C97 H97 120.0 . . ?
C55 C97 C82 120.0(4) . . ?
C55 C97 H97 120.0 . . ?
C64 C49 H49 120.0 . . ?
C76 C49 C64 120.0(4) . . ?
C76 C49 H49 120.0 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C51 C62 112.8(3) . . ?
N5 C51 H51A 109.0 . . ?
N5 C51 H51B 109.0 . . ?
C62 C51 H51A 109.0 . . ?
C62 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
N5 C13 C46 113.8(3) . . ?
N5 C13 H13A 108.8 . . ?
N5 C13 H13B 108.8 . . ?
C46 C13 H13A 108.8 . . ?
C46 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C80 C53 H53 119.7 . . ?
C27 C53 C80 120.5(4) . . ?
C27 C53 H53 119.7 . . ?
C53 C27 H27 120.1 . . ?
C53 C27 C7 119.9(4) . . ?
C7 C27 H27 120.1 . . ?
C97 C55 H55 119.8 . . ?
C97 C55 C65 120.3(4) . . ?
C65 C55 H55 119.8 . . ?
C72 C7 H7 119.9 . . ?
C27 C7 C72 120.3(4) . . ?
C27 C7 H7 119.9 . . ?
C87 N3 C91 116.0(12) . . ?
C87 N3 C99 117.7(8) . . ?
C91 N3 C99 98.3(10) . . ?
C99A N3 C87A 99.4(7) . . ?
C91A N3 C99A 120.1(8) . . ?
C91A N3 C87A 110.7(9) . . ?
N6 C57 H57 118.5 . . ?
N6 C57 C37 123.0(4) . . ?
C37 C57 H57 118.5 . . ?
C74 C29 H29 119.5 . . ?
C74 C29 C75 121.1(5) . . ?
C75 C29 H29 119.5 . . ?
N2 C59 C96 123.0(4) . . ?
N2 C59 H59 118.5 . . ?
C96 C59 H59 118.5 . . ?
C44 C15 H15 119.6 . . ?
C69 C15 C44 120.8(4) . . ?
C69 C15 H15 119.6 . . ?
C34 C61 H61 120.8 . . ?
C81 C61 C34 118.4(4) . . ?
C81 C61 H61 120.8 . . ?
C86 C31 H31 120.1 . . ?
C86 C31 C33 119.9(4) . . ?
C33 C31 H31 120.1 . . ?
C75 C63 H63 120.0 . . ?
C75 C63 C77 120.1(4) . . ?
C77 C63 H63 120.0 . . ?
C10 C2 C87 169.9(7) . . ?
C10 C2 C87A 173.3(7) . . ?
C14 C65 C55 120.3(4) . . ?
C14 C65 H65 119.8 . . ?
C55 C65 H65 119.8 . . ?
C31 C33 H33 120.2 . . ?
C17 C33 C31 119.7(4) . . ?
C17 C33 H33 120.2 . . ?
C52 C67 H67 120.0 . . ?
C17 C67 C52 119.9(4) . . ?
C17 C67 H67 120.0 . . ?
C33 C17 C67 120.9(4) . . ?
C33 C17 H17 119.5 . . ?
C67 C17 H17 119.5 . . ?
C15 C69 H69 119.9 . . ?
C15 C69 C9 120.1(4) . . ?
C9 C69 H69 119.9 . . ?
C48 C35 H35 119.7 . . ?
C9 C35 C48 120.6(4) . . ?
C9 C35 H35 119.7 . . ?
C62 C71 H71 119.6 . . ?
C62 C71 C79 120.7(5) . . ?
C79 C71 H71 119.6 . . ?
C69 C9 C35 119.6(4) . . ?
C69 C9 H9 120.2 . . ?
C35 C9 H9 120.2 . . ?
C21 C73 P3 125.1(5) . . ?
C93 C73 P3 117.6(4) . . ?
C93 C73 C21 117.2(6) . . ?
C93A C73 P3 113.8(4) . . ?
C21A C73 P3 123.0(9) . . ?
C21A C73 C93A 122.5(9) . . ?
C57 C37 H37 120.4 . . ?
C81 C37 C57 119.3(4) . . ?
C81 C37 H37 120.4 . . ?
C29 C75 H75 119.8 . . ?
C63 C75 C29 120.4(5) . . ?
C63 C75 H75 119.8 . . ?
C92 C19 H19 120.1 . . ?
C92 C19 C11 119.8(5) . . ?
C11 C19 H19 120.1 . . ?
C63 C77 H77 119.9 . . ?
C63 C77 C83 120.2(5) . . ?
C83 C77 H77 119.9 . . ?
C66 C39 H39 120.0 . . ?
C3 C39 C66 120.0(5) . . ?
C3 C39 H39 120.0 . . ?
C71 C79 H79 120.5 . . ?
C43 C79 C71 119.1(6) . . ?
C43 C79 H79 120.5 . . ?
C94 C5 H5 119.9 . . ?
C43 C5 C94 120.1(6) . . ?
C43 C5 H5 119.9 . . ?
C61 C81 H81 120.4 . . ?
C37 C81 C61 119.1(4) . . ?
C37 C81 H81 120.4 . . ?
C88 C41 H41 120.3 . . ?
C3 C41 C88 119.4(5) . . ?
C3 C41 H41 120.3 . . ?
C74 C83 C77 119.6(5) . . ?
C74 C83 H83 120.2 . . ?
C77 C83 H83 120.2 . . ?
C73 C21 H21 119.6 . . ?
C89 C21 C73 120.7(8) . . ?
C89 C21 H21 119.6 . . ?
C50 C85 H85 119.5 . . ?
C50 C85 C11 121.1(5) . . ?
C11 C85 H85 119.5 . . ?
C79 C43 H43 119.5 . . ?
C5 C43 C79 120.9(5) . . ?
C5 C43 H43 119.5 . . ?
N3 C87 C2 120.3(11) . . ?
N3 C87 H87A 107.3 . . ?
N3 C87 H87B 107.3 . . ?
C2 C87 H87A 107.3 . . ?
C2 C87 H87B 107.3 . . ?
H87A C87 H87B 106.9 . . ?
C19 C11 C85 120.5(5) . . ?
C19 C11 H11 119.8 . . ?
C85 C11 H11 119.8 . . ?
C21 C89 H89 122.2 . . ?
C21 C89 C23 115.6(8) . . ?
C23 C89 H89 122.2 . . ?
C20 C45 Cu4 65.8(3) . . ?
C20 C45 C47 170.4(7) . . ?
C47 C45 Cu4 123.4(5) . . ?
N3 C91 H91A 109.5 . . ?
N3 C91 H91B 109.5 . . ?
N3 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C23 H23 119.7 . . ?
C95 C23 C89 120.5(8) . . ?
C95 C23 H23 119.7 . . ?
C73 C93 H93 119.2 . . ?
C73 C93 C95 121.5(6) . . ?
C95 C93 H93 119.2 . . ?
C45 C47 H47A 106.8 . . ?
C45 C47 H47B 106.8 . . ?
H47A C47 H47B 106.6 . . ?
N8 C47 C45 122.2(7) . . ?
N8 C47 H47A 106.8 . . ?
N8 C47 H47B 106.8 . . ?
C23 C95 C93 120.3(7) . . ?
C23 C95 H95 119.8 . . ?
C93 C95 H95 119.8 . . ?
C39 C3 H3 120.8 . . ?
C41 C3 C39 118.4(4) . . ?
C41 C3 H3 120.8 . . ?
C20 C45A Cu6 65.8(5) . . ?
C20 C45A C47A 163.3(10) . . ?
C47A C45A Cu6 128.6(8) . . ?
C45A C47A H47C 108.5 . . ?
C45A C47A H47D 108.5 . . ?
H47C C47A H47D 107.5 . . ?
N8A C47A C45A 114.9(10) . . ?
N8A C47A H47C 108.5 . . ?
N8A C47A H47D 108.5 . . ?
C73 C93A H93A 120.3 . . ?
C95A C93A C73 119.4(8) . . ?
C95A C93A H93A 120.3 . . ?
C93A C95A H95A 120.4 . . ?
C23A C95A C93A 119.2(10) . . ?
C23A C95A H95A 120.4 . . ?
C95A C23A H23A 122.1 . . ?
C95A C23A C89A 115.7(11) . . ?
C89A C23A H23A 122.1 . . ?
C23A C89A H89A 121.8 . . ?
C21A C89A C23A 116.5(13) . . ?
C21A C89A H89A 121.8 . . ?
C73 C21A C89A 120.2(15) . . ?
C73 C21A H21A 119.9 . . ?
C89A C21A H21A 119.9 . . ?
C47 N8 C106 101.0(9) . . ?
C47 N8 C107 127.2(10) . . ?
C107 N8 C106 95.1(13) . . ?
C115 N8A C47A 108.6(11) . . ?
C115 N8A C116 104.7(13) . . ?
C116 N8A C47A 111.9(11) . . ?
Cl1 F9A P5 96.9(7) . . ?
Cl1 F2A P5 92.3(6) . . ?
C99 C98 C104 116.4(8) . . ?
C100 C98 C99 125.0(8) . . ?
C100 C98 C104 106.3(10) . . ?
C99A C98 C1D 122.1(8) . . ?
C105 C98 C99A 121.1(9) . . ?
C105 C98 C1D 114.6(9) . . ?
N3 C99 C98 110.4(7) . . ?
N3 C99 H99A 109.6 . . ?
N3 C99 H99B 109.6 . . ?
C98 C99 H99A 109.6 . . ?
C98 C99 H99B 109.6 . . ?
H99A C99 H99B 108.1 . . ?
C98 C100 H100 116.9 . . ?
C98 C100 C101 126.1(11) . . ?
C101 C100 H100 116.9 . . ?
C98 C104 H104 117.7 . . ?
C103 C104 C98 124.6(11) . . ?
C103 C104 H104 117.7 . . ?
C104 C103 H103 123.6 . . ?
C102 C103 C104 112.9(13) . . ?
C102 C103 H103 123.6 . . ?
C100 C101 H101 119.2 . . ?
C102 C101 C100 121.6(14) . . ?
C102 C101 H101 119.2 . . ?
C103 C102 C101 123.5(16) . . ?
C103 C102 H102 118.2 . . ?
C101 C102 H102 118.2 . . ?
N3 C99A H99C 108.7 . . ?
N3 C99A H99D 108.7 . . ?
C98 C99A N3 114.2(7) . . ?
C98 C99A H99C 108.7 . . ?
C98 C99A H99D 108.7 . . ?
H99C C99A H99D 107.6 . . ?
C98 C105 H105 118.9 . . ?
C1A C105 C98 122.3(14) . . ?
C1A C105 H105 118.9 . . ?
C105 C1A H1AA 118.4 . . ?
C105 C1A C1C 123.1(14) . . ?
C1C C1A H1AA 118.4 . . ?
C1C C1B H1BA 117.8 . . ?
C1D C1B H1BA 117.8 . . ?
C1D C1B C1C 124.4(14) . . ?
C1A C1C C1B 114.1(13) . . ?
C1A C1C H1C 123.0 . . ?
C1B C1C H1C 123.0 . . ?
C98 C1D H1D 119.9 . . ?
C1B C1D C98 120.2(12) . . ?
C1B C1D H1D 119.9 . . ?
N8 C106 H10A 109.3 . . ?
N8 C106 H10B 109.3 . . ?
N8 C106 C114 111.8(8) . . ?
H10A C106 H10B 107.9 . . ?
C114 C106 H10A 109.3 . . ?
C114 C106 H10B 109.3 . . ?
N8 C107 H10C 109.5 . . ?
N8 C107 H10D 109.5 . . ?
N8 C107 H10E 109.5 . . ?
H10C C107 H10D 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C110 C109 H109 115.6 . . ?
C110 C109 C108 128.9(15) . . ?
C108 C109 H109 115.6 . . ?
C112 C113 H113 115.7 . . ?
C112 C113 C108 128.6(13) . . ?
C108 C113 H113 115.7 . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C1H 118.9(15) . . ?
C1H C110 H110 120.5 . . ?
C113 C112 H112 120.2 . . ?
C113 C112 C1H 119.5(15) . . ?
C1H C112 H112 120.2 . . ?
C109 C108 C113 107.2(11) . . ?
C109 C108 C115 125.7(11) . . ?
C113 C108 C115 126.5(11) . . ?
C1E C114 C106 120.0(8) . . ?
C1E C114 C1I 120.0 . . ?
C1I C114 C106 119.7(8) . . ?
C114 C1E H1E 120.0 . . ?
C114 C1E C1F 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1G C1F C1E 120.0 . . ?
C1G C1F H1F 120.0 . . ?
C1F C1G H1G 120.0 . . ?
C111 C1G C1F 120.0 . . ?
C111 C1G H1G 120.0 . . ?
C1G C111 H111 120.0 . . ?
C1I C111 C1G 120.0 . . ?
C1I C111 H111 120.0 . . ?
C114 C1I H1I 120.0 . . ?
C111 C1I C114 120.0 . . ?
C111 C1I H1I 120.0 . . ?
C110 C1H H1H 121.8 . . ?
C112 C1H C110 116.4(15) . . ?
C112 C1H H1H 121.8 . . ?
Cu1 Cu5A Cu4 92.45(13) . . ?
Cu1 Cu5A Cu6 59.90(15) . . ?
Cu4 Cu5A Cu6 86.7(3) . . ?
P4 Cu5A Cu1 158.3(7) . . ?
P4 Cu5A Cu4 80.38(15) . . ?
P4 Cu5A Cu6 139.0(7) . . ?
P4 Cu5A C20 100.1(5) . . ?
P4 Cu5A C58 114.2(3) . . ?
C20 Cu5A Cu1 90.1(3) . . ?
C20 Cu5A Cu4 48.8(2) . . ?
C20 Cu5A Cu6 45.6(3) . . ?
C28 Cu5A Cu1 51.93(14) . . ?
C28 Cu5A Cu4 136.1(4) . . ?
C28 Cu5A Cu6 55.1(3) . . ?
C28 Cu5A P4 142.2(2) . . ?
C28 Cu5A C20 100.5(5) . . ?
C28 Cu5A C58 99.6(3) . . ?
C46 Cu5A Cu1 82.5(2) . . ?
C46 Cu5A Cu4 167.9(7) . . ?
C46 Cu5A Cu6 81.3(3) . . ?
C46 Cu5A P4 108.1(2) . . ?
C46 Cu5A C20 120.0(6) . . ?
C46 Cu5A C28 34.25(14) . . ?
C46 Cu5A C58 126.8(5) . . ?
C58 Cu5A Cu1 47.75(15) . . ?
C58 Cu5A Cu4 53.12(13) . . ?
C58 Cu5A Cu6 87.0(2) . . ?
C58 Cu5A C20 83.0(3) . . ?
N3 C91A H91D 109.5 . . ?
N3 C91A H91E 109.5 . . ?
N3 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
N3 C87A H87C 110.1 . . ?
N3 C87A H87D 110.1 . . ?
C2 C87A N3 108.1(9) . . ?
C2 C87A H87C 110.1 . . ?
C2 C87A H87D 110.1 . . ?
H87C C87A H87D 108.4 . . ?
N8A C115 C108 112.5(9) . . ?
N8A C115 H11A 109.1 . . ?
N8A C115 H11B 109.1 . . ?
C108 C115 H11A 109.1 . . ?
C108 C115 H11B 109.1 . . ?
H11A C115 H11B 107.8 . . ?
N8A C116 H11C 109.5 . . ?
N8A C116 H11D 109.5 . . ?
N8A C116 H11E 109.5 . . ?
H11C C116 H11D 109.5 . . ?
H11C C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
F9A Cl1 F2A 91.3(9) . . ?
F9A Cl1 C2A 104.3(16) . . ?
F2A Cl1 C2A 161.6(17) . . ?
Cl2 C2A H2AA 113.0 . . ?
Cl2 C2A H2AB 113.0 . . ?
Cl1 C2A Cl2 93(2) . . ?
Cl1 C2A H2AA 113.0 . . ?
Cl1 C2A H2AB 113.0 . . ?
H2AA C2A H2AB 110.4 . . ?
Cl3 C117 Cl4 107(2) . . ?
Cl3 C117 H11F 110.2 . . ?
Cl3 C117 H11G 110.2 . . ?
Cl4 C117 H11F 110.2 . . ?
Cl4 C117 H11G 110.2 . . ?
H11F C117 H11G 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C6 C12 -155.0(3) . . . . ?
Cu1 P1 C6 C18 27.0(3) . . . . ?
Cu1 P1 C8 N2 42.1(3) . . . . ?
Cu1 P1 C8 C16 -137.5(3) . . . . ?
Cu1 P1 C48 C44 -126.3(3) . . . . ?
Cu1 P1 C48 C35 53.9(3) . . . . ?
Cu1 C10 C2 C87 165(4) . . . . ?
Cu1 C28 C46 Cu5 59.8(4) . . . . ?
Cu1 C28 C46 C13 -132.2(9) . . . . ?
Cu1 C28 C46 Cu5A 47.0(6) . . . . ?
Cu1 C58 C68 Cu4 -152.7(6) . . . . ?
Cu1 C58 C68 C4 42(2) . . . . ?
Cu4 N4 C32 C54 172.7(3) . . . . ?
Cu4 N4 C76 P6 4.7(4) . . . . ?
Cu4 N4 C76 C49 -172.7(3) . . . . ?
Cu4 N6 C34 P4 18.9(3) . . . . ?
Cu4 N6 C34 C61 -161.0(3) . . . . ?
Cu4 N6 C57 C37 161.7(4) . . . . ?
Cu4 C20 C45A Cu6 -172.2(9) . . . . ?
Cu4 C20 C45A C47A -20(5) . . . . ?
Cu4 C58 C68 C4 -164.9(16) . . . . ?
Cu4 C45 C47 N8 -134.4(8) . . . . ?
Cu6 P3 C66 N7 36.4(3) . . . . ?
Cu6 P3 C66 C39 -144.4(3) . . . . ?
Cu6 P3 C74 C29 28.2(4) . . . . ?
Cu6 P3 C74 C83 -152.4(4) . . . . ?
Cu6 P3 C73 C21 -120.5(6) . . . . ?
Cu6 P3 C73 C93 63.7(6) . . . . ?
Cu6 P3 C73 C93A 23.5(6) . . . . ?
Cu6 P3 C73 C21A -146.8(10) . . . . ?
Cu6 C10 C2 C87 60(4) . . . . ?
Cu6 C20 C45 Cu4 -142.7(4) . . . . ?
Cu6 C20 C45A C47A 152(4) . . . . ?
Cu6 C28 C46 Cu5 -47.8(3) . . . . ?
Cu6 C28 C46 C13 120.2(10) . . . . ?
Cu6 C28 C46 Cu5A -60.6(5) . . . . ?
Cu6 C45A C47A N8A -137.1(10) . . . . ?
Cu3 P6 C50 C56 124.9(3) . . . . ?
Cu3 P6 C50 C85 -57.8(5) . . . . ?
Cu3 P6 C52 C86 -43.9(3) . . . . ?
Cu3 P6 C52 C67 136.8(3) . . . . ?
Cu3 P6 C76 N4 -23.6(3) . . . . ?
Cu3 P6 C76 C49 153.8(3) . . . . ?
Cu3 C10 C2 C87 -87(4) . . . . ?
Cu3 C20 C45 Cu4 -64.99(18) . . . . ?
Cu3 C20 C45A Cu6 45.4(8) . . . . ?
Cu3 C20 C45A C47A -162(3) . . . . ?
Cu3 C58 C68 Cu4 43.7(3) . . . . ?
Cu3 C58 C68 C4 -121.2(15) . . . . ?
Cu2 N7 C66 P3 -8.3(4) . . . . ?
Cu2 N7 C66 C39 172.5(3) . . . . ?
Cu2 N7 C88 C41 -174.3(3) . . . . ?
Cu2 N2 C8 P1 -21.7(3) . . . . ?
Cu2 N2 C8 C16 157.9(3) . . . . ?
Cu2 N2 C59 C96 -158.4(3) . . . . ?
Cu2 C28 C46 Cu5 -159.4(4) . . . . ?
Cu2 C28 C46 C13 8.6(13) . . . . ?
Cu2 C28 C46 Cu5A -172.2(6) . . . . ?
Cu5 P4 C22 C72 126.5(3) . . . . ?
Cu5 P4 C22 C80 -48.4(4) . . . . ?
Cu5 P4 C34 N6 -45.0(3) . . . . ?
Cu5 P4 C34 C61 134.9(3) . . . . ?
Cu5 P4 C38 C26 133.1(3) . . . . ?
Cu5 P4 C38 C78 -47.5(3) . . . . ?
Cu5 C20 C45 Cu4 57.1(6) . . . . ?
Cu5 C28 C46 C13 168.0(11) . . . . ?
Cu5 C46 C13 N5 -173.4(3) . . . . ?
P1 C6 C12 C42 -176.8(3) . . . . ?
P1 C6 C18 C30 176.3(3) . . . . ?
P1 C8 C16 C84 -179.4(3) . . . . ?
P1 C48 C35 C9 178.5(4) . . . . ?
P4 C22 C72 C7 -173.3(3) . . . . ?
P4 C22 C80 C53 174.2(3) . . . . ?
P4 C34 C61 C81 179.7(4) . . . . ?
P4 C38 C78 C70 -177.8(3) . . . . ?
P6 C50 C56 C92 178.0(3) . . . . ?
P6 C50 C85 C11 -176.8(6) . . . . ?
P6 C52 C86 C31 -178.3(3) . . . . ?
P6 C52 C67 C17 179.9(3) . . . . ?
P6 C76 C49 C64 -177.2(3) . . . . ?
P3 C66 C39 C3 -177.4(4) . . . . ?
P3 C74 C29 C75 177.1(4) . . . . ?
P3 C74 C83 C77 -175.6(4) . . . . ?
P3 C73 C21 C89 174.4(6) . . . . ?
P3 C73 C93 C95 -178.9(7) . . . . ?
P3 C73 C93A C95A -175.7(9) . . . . ?
P3 C73 C21A C89A -175.7(12) . . . . ?
P5 F9A Cl1 F2A -7.0(7) . . . . ?
P5 F9A Cl1 C2A -177.2(12) . . . . ?
P5 F2A Cl1 F9A 6.9(7) . . . . ?
P5 F2A Cl1 C2A 155(4) . . . . ?
N1 C1 C14 C36 47.0(4) . . . . ?
N1 C1 C14 C65 -134.6(4) . . . . ?
N1 C4 C68 Cu4 -135.4(2) . . . . ?
N1 C4 C68 C58 27.9(17) . . . . ?
N4 C32 C54 C64 0.6(6) . . . . ?
N4 C76 C49 C64 0.0(6) . . . . ?
N6 C34 C61 C81 -0.4(6) . . . . ?
N6 C57 C37 C81 0.2(8) . . . . ?
N7 C66 C39 C3 1.7(7) . . . . ?
N7 C88 C41 C3 1.7(7) . . . . ?
F4 P5 F9A Cl1 -170.9(7) . . . . ?
F4 P5 F2A Cl1 2.8(15) . . . . ?
N2 C8 C16 C84 1.1(5) . . . . ?
C1 N1 C4 C68 67.9(4) . . . . ?
C1 C14 C36 C82 178.2(4) . . . . ?
C1 C14 C65 C55 -177.7(4) . . . . ?
C4 N1 C1 C14 -162.2(3) . . . . ?
C6 P1 C8 N2 165.8(2) . . . . ?
C6 P1 C8 C16 -13.8(3) . . . . ?
C6 P1 C48 C44 103.6(3) . . . . ?
C6 P1 C48 C35 -76.1(3) . . . . ?
C6 C12 C42 C60 0.6(6) . . . . ?
C6 C18 C30 C60 0.7(6) . . . . ?
C8 P1 C6 C12 83.9(3) . . . . ?
C8 P1 C6 C18 -94.0(3) . . . . ?
C8 P1 C48 C44 -2.6(4) . . . . ?
C8 P1 C48 C35 177.6(3) . . . . ?
C8 N2 C59 C96 2.2(5) . . . . ?
C8 C16 C84 C96 0.7(6) . . . . ?
C10 C2 C87 N3 61(4) . . . . ?
C12 C6 C18 C30 -1.7(5) . . . . ?
C12 C42 C60 C30 -1.6(6) . . . . ?
C14 C36 C82 C97 0.0(6) . . . . ?
C16 C84 C96 C59 -0.9(6) . . . . ?
C18 C6 C12 C42 1.1(5) . . . . ?
C18 C30 C60 C42 1.0(6) . . . . ?
C20 C45A C47A N8A 76(4) . . . . ?
C22 P4 C34 N6 -169.0(2) . . . . ?
C22 P4 C34 C61 10.9(4) . . . . ?
C22 P4 C38 C26 -98.1(3) . . . . ?
C22 P4 C38 C78 81.3(3) . . . . ?
C22 C72 C7 C27 -1.0(6) . . . . ?
C22 C80 C53 C27 -0.2(7) . . . . ?
C24 C70 C78 C38 -1.5(6) . . . . ?
C26 C38 C78 C70 1.6(5) . . . . ?
C28 C46 C13 N5 20.7(12) . . . . ?
C32 N4 C76 P6 176.4(2) . . . . ?
C32 N4 C76 C49 -1.0(5) . . . . ?
C32 C54 C64 C49 -1.5(6) . . . . ?
C34 P4 C22 C72 -111.9(3) . . . . ?
C34 P4 C22 C80 73.2(3) . . . . ?
C34 P4 C38 C26 9.9(3) . . . . ?
C34 P4 C38 C78 -170.6(3) . . . . ?
C34 N6 C57 C37 -2.5(6) . . . . ?
C34 C61 C81 C37 -2.1(8) . . . . ?
C36 C14 C65 C55 0.7(6) . . . . ?
C36 C82 C97 C55 -0.2(7) . . . . ?
C38 P4 C22 C72 -4.7(3) . . . . ?
C38 P4 C22 C80 -179.6(3) . . . . ?
C38 P4 C34 N6 83.2(3) . . . . ?
C38 P4 C34 C61 -96.9(3) . . . . ?
C38 C26 C40 C24 -0.8(5) . . . . ?
C40 C24 C70 C78 0.2(6) . . . . ?
C40 C26 C38 P4 178.9(3) . . . . ?
C40 C26 C38 C78 -0.5(5) . . . . ?
C44 C48 C35 C9 -1.3(7) . . . . ?
C44 C15 C69 C9 -0.7(7) . . . . ?
C48 P1 C6 C12 -22.4(3) . . . . ?
C48 P1 C6 C18 159.6(3) . . . . ?
C48 P1 C8 N2 -87.0(3) . . . . ?
C48 P1 C8 C16 93.4(3) . . . . ?
C48 C44 C15 C69 -0.1(7) . . . . ?
C48 C35 C9 C69 0.5(8) . . . . ?
C50 P6 C52 C86 -173.0(3) . . . . ?
C50 P6 C52 C67 7.7(4) . . . . ?
C50 P6 C76 N4 103.7(3) . . . . ?
C50 P6 C76 C49 -78.9(4) . . . . ?
C50 C56 C92 C19 -0.9(7) . . . . ?
C50 C85 C11 C19 -1.8(12) . . . . ?
C52 P6 C50 C56 -106.4(4) . . . . ?
C52 P6 C50 C85 70.8(5) . . . . ?
C52 P6 C76 N4 -148.2(3) . . . . ?
C52 P6 C76 C49 29.2(4) . . . . ?
C52 C86 C31 C33 -2.0(6) . . . . ?
C52 C67 C17 C33 -1.4(7) . . . . ?
C54 C64 C49 C76 1.2(6) . . . . ?
C56 C50 C85 C11 0.6(9) . . . . ?
C56 C92 C19 C11 -0.3(9) . . . . ?
C62 C94 C5 C43 -1.5(7) . . . . ?
C62 C71 C79 C43 -1.2(7) . . . . ?
C66 P3 C74 C29 151.4(4) . . . . ?
C66 P3 C74 C83 -29.2(4) . . . . ?
C66 P3 C73 C21 115.0(6) . . . . ?
C66 P3 C73 C93 -60.9(6) . . . . ?
C66 P3 C73 C93A -101.0(6) . . . . ?
C66 P3 C73 C21A 88.7(10) . . . . ?
C66 N7 C88 C41 0.4(6) . . . . ?
C66 C39 C3 C41 0.4(8) . . . . ?
C70 C24 C40 C26 0.9(6) . . . . ?
C72 C22 C80 C53 -0.9(6) . . . . ?
C74 P3 C66 N7 -88.4(3) . . . . ?
C74 P3 C66 C39 90.8(4) . . . . ?
C74 P3 C73 C21 7.9(7) . . . . ?
C74 P3 C73 C93 -167.9(6) . . . . ?
C74 P3 C73 C93A 151.9(6) . . . . ?
C74 P3 C73 C21A -18.4(10) . . . . ?
C74 C29 C75 C63 -1.1(9) . . . . ?
C76 P6 C50 C56 -0.6(4) . . . . ?
C76 P6 C50 C85 176.7(4) . . . . ?
C76 P6 C52 C86 79.2(3) . . . . ?
C76 P6 C52 C67 -100.1(4) . . . . ?
C76 N4 C32 C54 0.7(5) . . . . ?
C80 C22 C72 C7 1.5(6) . . . . ?
C80 C53 C27 C7 0.9(7) . . . . ?
C82 C97 C55 C65 0.7(8) . . . . ?
C84 C96 C59 N2 -0.6(6) . . . . ?
C86 C52 C67 C17 0.6(6) . . . . ?
C86 C31 C33 C17 1.2(7) . . . . ?
C88 N7 C66 P3 177.1(3) . . . . ?
C88 N7 C66 C39 -2.1(6) . . . . ?
C88 C41 C3 C39 -2.1(7) . . . . ?
C90 N1 C1 C14 76.0(4) . . . . ?
C90 N1 C4 C68 -169.7(3) . . . . ?
C92 C19 C11 C85 1.6(11) . . . . ?
C94 C62 C51 N5 32.5(5) . . . . ?
C94 C62 C71 C79 -0.4(6) . . . . ?
C94 C5 C43 C79 -0.2(8) . . . . ?
C97 C55 C65 C14 -0.9(7) . . . . ?
C25 N5 C51 C62 -170.6(3) . . . . ?
C25 N5 C13 C46 -60.2(4) . . . . ?
C51 N5 C13 C46 66.4(4) . . . . ?
C51 C62 C94 C5 -180.0(4) . . . . ?
C51 C62 C71 C79 -178.7(4) . . . . ?
C13 N5 C51 C62 62.4(4) . . . . ?
C53 C27 C7 C72 -0.3(7) . . . . ?
C57 N6 C34 P4 -177.4(3) . . . . ?
C57 N6 C34 C61 2.7(5) . . . . ?
C57 C37 C81 C61 2.2(8) . . . . ?
C29 C74 C83 C77 3.8(8) . . . . ?
C59 N2 C8 P1 177.9(3) . . . . ?
C59 N2 C8 C16 -2.5(5) . . . . ?
C15 C44 C48 P1 -178.6(3) . . . . ?
C15 C44 C48 C35 1.1(6) . . . . ?
C15 C69 C9 C35 0.5(8) . . . . ?
C31 C33 C17 C67 0.4(7) . . . . ?
C63 C77 C83 C74 -1.8(9) . . . . ?
C65 C14 C36 C82 -0.2(6) . . . . ?
C67 C52 C86 C31 1.1(6) . . . . ?
C71 C62 C94 C5 1.7(6) . . . . ?
C71 C62 C51 N5 -149.3(4) . . . . ?
C71 C79 C43 C5 1.5(8) . . . . ?
C73 P3 C66 N7 163.0(3) . . . . ?
C73 P3 C66 C39 -17.8(4) . . . . ?
C73 P3 C74 C29 -100.8(4) . . . . ?
C73 P3 C74 C83 78.7(5) . . . . ?
C73 C21 C89 C23 18.3(13) . . . . ?
C73 C93 C95 C23 -10.0(16) . . . . ?
C73 C93A C95A C23A 9.5(19) . . . . ?
C75 C63 C77 C83 -1.7(9) . . . . ?
C77 C63 C75 C29 3.1(9) . . . . ?
C83 C74 C29 C75 -2.4(8) . . . . ?
C21 C73 C93 C95 4.9(13) . . . . ?
C21 C89 C23 C95 -23.2(16) . . . . ?
C85 C50 C56 C92 0.7(7) . . . . ?
C87 N3 C99 C98 -91.4(11) . . . . ?
C89 C23 C95 C93 19.4(18) . . . . ?
C45 C47 N8 C106 83.6(12) . . . . ?
C45 C47 N8 C107 -22(2) . . . . ?
C91 N3 C87 C2 55.5(14) . . . . ?
C91 N3 C99 C98 143.5(11) . . . . ?
C93 C73 C21 C89 -9.7(12) . . . . ?
C47 N8 C106 C114 161.5(9) . . . . ?
C45A C47A N8A C115 -54.8(16) . . . . ?
C45A C47A N8A C116 60.4(15) . . . . ?
C47A N8A C115 C108 -156.8(12) . . . . ?
C93A C73 C21A C89A 15(2) . . . . ?
C93A C95A C23A C89A -20(2) . . . . ?
C95A C23A C89A C21A 29(2) . . . . ?
C23A C89A C21A C73 -26(2) . . . . ?
C21A C73 C93A C95A -5.4(17) . . . . ?
N8 C106 C114 C1E 121.1(9) . . . . ?
N8 C106 C114 C1I -65.8(12) . . . . ?
F7A P5 F9A Cl1 98.3(8) . . . . ?
F7A P5 F2A Cl1 -89.6(7) . . . . ?
F11A P5 F2A Cl1 168.2(7) . . . . ?
F5A P5 F9A Cl1 -75.2(8) . . . . ?
F5A P5 F2A Cl1 75.2(7) . . . . ?
F9A P5 F2A Cl1 -6.1(6) . . . . ?
F9A Cl1 C2A Cl2 62.8(19) . . . . ?
F2A P5 F9A Cl1 6.5(7) . . . . ?
F2A Cl1 C2A Cl2 -84(5) . . . . ?
C98 C100 C101 C102 -18(2) . . . . ?
C98 C104 C103 C102 18(2) . . . . ?
C98 C105 C1A C1C 12(2) . . . . ?
C99 N3 C87 C2 -60.4(14) . . . . ?
C99 C98 C100 C101 162.0(11) . . . . ?
C99 C98 C104 C103 -167.4(13) . . . . ?
C100 C98 C99 N3 9.3(14) . . . . ?
C100 C98 C104 C103 -23.1(16) . . . . ?
C100 C101 C102 C103 9(2) . . . . ?
C104 C98 C99 N3 146.2(9) . . . . ?
C104 C98 C100 C101 21.7(16) . . . . ?
C104 C103 C102 C101 -10(2) . . . . ?
C99A N3 C87A C2 -62.5(9) . . . . ?
C99A C98 C105 C1A -174.9(13) . . . . ?
C99A C98 C1D C1B 172.9(11) . . . . ?
C105 C98 C99A N3 67.7(14) . . . . ?
C105 C98 C1D C1B 9.8(16) . . . . ?
C105 C1A C1C C1B -8(2) . . . . ?
C1C C1B C1D C98 -8(2) . . . . ?
C1D C98 C99A N3 -94.2(10) . . . . ?
C1D C98 C105 C1A -11.7(19) . . . . ?
C1D C1B C1C C1A 6(2) . . . . ?
C106 C114 C1E C1F 173.1(9) . . . . ?
C106 C114 C1I C111 -173.2(9) . . . . ?
C107 N8 C106 C114 -69.0(13) . . . . ?
C109 C110 C1H C112 -4(3) . . . . ?
C109 C108 C115 N8A 35(2) . . . . ?
C113 C112 C1H C110 8(3) . . . . ?
C113 C108 C115 N8A -155.3(14) . . . . ?
C110 C109 C108 C113 4(2) . . . . ?
C110 C109 C108 C115 175.6(17) . . . . ?
C112 C113 C108 C109 1(2) . . . . ?
C112 C113 C108 C115 -170.6(15) . . . . ?
C108 C109 C110 C1H -3(3) . . . . ?
C108 C113 C112 C1H -7(3) . . . . ?
C114 C1E C1F C1G 0.0 . . . . ?
C1E C114 C1I C111 0.0 . . . . ?
C1E C1F C1G C111 0.0 . . . . ?
C1F C1G C111 C1I 0.0 . . . . ?
C1G C111 C1I C114 0.0 . . . . ?
C1I C114 C1E C1F 0.0 . . . . ?
Cu5A P4 C22 C72 113.7(6) . . . . ?
Cu5A P4 C22 C80 -61.2(6) . . . . ?
Cu5A P4 C34 N6 -35.5(5) . . . . ?
Cu5A P4 C34 C61 144.4(5) . . . . ?
Cu5A P4 C38 C26 136.6(3) . . . . ?
Cu5A P4 C38 C78 -44.0(3) . . . . ?
Cu5A C20 C45A Cu6 -72.4(3) . . . . ?
Cu5A C20 C45A C47A 80(4) . . . . ?
Cu5A C28 C46 C13 -179(100) . . . . ?
Cu5A C46 C13 N5 -158.4(6) . . . . ?
Cu5A C58 C68 Cu4 -66.9(4) . . . . ?
Cu5A C58 C68 C4 128.2(16) . . . . ?
C91A N3 C99A C98 83.3(12) . . . . ?
C91A N3 C87A C2 64.8(10) . . . . ?
C87A N3 C99A C98 -156.0(9) . . . . ?
C116 N8A C115 C108 83.5(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2281799'
loop_
_audit_author_name
_audit_author_address
'Qiao-Hua Wei'
;College of Chemistry, Fuzhou University
China
;
_audit_update_record             
;
2024-02-20 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H104 Cu6 N8 P4, 2(Cl O4), C H2 Cl2'
_chemical_formula_sum            'C113 H106 Cl4 Cu6 N8 O8 P4'
_chemical_formula_weight         2350.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4931(11)
_cell_length_b                   14.8552(10)
_cell_length_c                   26.891(2)
_cell_angle_alpha                75.823(3)
_cell_angle_beta                 79.117(3)
_cell_angle_gamma                69.750(4)
_cell_volume                     5231.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.9120.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            187095
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.131
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15205
_reflns_number_total             18642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.719
_refine_diff_density_min         -2.421
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1554
_refine_ls_number_reflns         18642
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+21.2886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O3A-Cl4 = Cl4-O5A
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C106 \\sim C113 \\sim N5 \\sim N5A \\sim C1A \\sim C107: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim O1 \\sim O4 \\sim O6 \\sim O8 \\sim O8A \\sim O4A \\sim O6A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl4 \\sim O2 \\sim O5 \\sim O3 \\sim O7 \\sim O7A \\sim O3A \\sim O5A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: Cu4(0.5) Cu3(0.5) O4(0.5) O6(0.5) O8(0.5) O5(0.5) O3(0.5) O7(0.5)
 C95(0.5) C3(0.5) H3A(0.5) H3B(0.5) C49(0.5) C99(0.5) H99A(0.5) H99B(0.5)
 C3A(0.5) H3AA(0.5) H3AB(0.5) C95A(0.5) O8A(0.5) O4A(0.5) O6A(0.5) C49A(0.5)
 C99A(0.5) H99C(0.5) H99D(0.5) N5(0.5) N5A(0.5) C106(0.5) H10A(0.5) H10B(0.5)
 C104(0.5) H10C(0.5) H10D(0.5) H10E(0.5) C105(0.5) H10F(0.5) H10G(0.5)
 H10H(0.5) C109(0.5) H109(0.5) C107(0.5) C108(0.5) H108(0.5) C110(0.5)
 H110(0.5) C112(0.5) H112(0.5) C111(0.5) H111(0.5) C113(0.5) H11A(0.5)
 H11B(0.5) C1A(0.5) C1B(0.5) H1B(0.5) C1C(0.5) H1C(0.5) C1D(0.5) H1D(0.5)
 C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) N6A(0.5) O7A(0.5) O3A(0.5) O5A(0.5)
 C114(0.5) C1(0.5) H1A(0.5) H1G(0.5) C115(0.5) H115(0.5) C119(0.5) H119(0.5)
 C118(0.5) H118(0.5) C117(0.5) H117(0.5) C116(0.5) H116(0.5) C14(0.5) C1G(0.5)
 H1GA(0.5) C1H(0.5) H1H(0.5) C1I(0.5) H1I(0.5) C1J(0.5) H1J(0.5) C1K(0.5)
 H1K(0.5) N120(0.5) H36D(0.5) H36E(0.5) H36F(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
 C120(0.5) H12A(0.5) H12B(0.5) Cu3A(0.5) Cu4A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C39(H39A,H39B), C81(H81A,H81B), C41(H41A,H41B), C93(H93A,
 H93B), C3(H3A,H3B), C99(H99A,H99B), C3A(H3AA,H3AB), C99A(H99C,H99D), C106(H10A,
 H10B), C113(H11A,H11B), C1(H1A,H1G), C120(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C12(H12), C16(H16), C18(H18), C20(H20), C22(H22), C28(H28),
 C30(H30), C32(H32), C34(H34), C38(H38), C40(H40), C42(H42), C46(H46), C50(H50),
  C52(H52), C54(H54), C58(H58), C60(H60), C68(H68), C70(H70), C72(H72),
 C74(H74), C78(H78), C80(H80), C82(H82), C84(H84), C86(H86), C90(H90), C92(H92),
  C94(H94), C96(H96), C98(H98), C100(H100), C25(H25), C51(H51), C13(H13),
 C53(H53), C27(H27), C7(H7), C57(H57), C29(H29), C59(H59), C15(H15), C61(H61),
 C31(H31), C63(H63), C2(H2), C65(H65), C33(H33), C67(H67), C17(H17), C71(H71),
 C9(H9), C73(H73), C37(H37), C75(H75), C19(H19), C21(H21), C87(H87), C11(H11),
 C45(H45), C91(H91), C23(H23), C103(H103), C109(H109), C108(H108), C110(H110),
 C112(H112), C111(H111), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F),
 C115(H115), C119(H119), C118(H118), C117(H117), C116(H116), C1G(H1GA),
 C1H(H1H), C1I(H1I), C1J(H1J), C1K(H1K)
5.c Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C89(H89A,H89B,H89C), C104(H10C,H10D,H10E), C105(H10F,
 H10G,H10H), C36(H36D,H36E,H36F), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33532(4) 0.82808(4) 0.69267(2) 0.03680(15) Uani 1 1 d . . . . .
P1 P 0.47088(9) 0.77821(8) 0.63911(4) 0.0316(3) Uani 1 1 d . . . . .
Cu4 Cu 0.1674(2) 0.85037(19) 0.73312(13) 0.0220(5) Uani 0.5 1 d . . P A 1
P4 P 0.01659(9) 0.84693(8) 0.71281(5) 0.0365(3) Uani 1 1 d . . . . .
Cu6 Cu 0.27714(4) 0.78062(4) 0.79829(2) 0.02981(13) Uani 1 1 d . . . . .
P2 P 0.30948(10) 0.66149(8) 0.86800(4) 0.0355(3) Uani 1 1 d . . . . .
Cu3 Cu 0.28060(17) 0.96550(16) 0.74090(6) 0.0221(4) Uani 0.5 1 d . . P A 1
P3 P 0.23586(8) 1.12209(8) 0.75927(5) 0.0300(3) Uani 1 1 d . . . . .
Cu2 Cu 0.08932(4) 1.02184(4) 0.73022(2) 0.03341(14) Uani 1 1 d . . . . .
Cu5 Cu 0.45155(6) 0.69270(5) 0.76033(2) 0.0606(2) Uani 1 1 d . . . . .
N8 N 0.5368(3) 0.6117(3) 0.70789(13) 0.0310(8) Uani 1 1 d . . . . .
C4 C 0.5366(3) 0.6468(3) 0.65633(16) 0.0313(10) Uani 1 1 d . . . . .
C6 C 0.5833(4) 0.5877(3) 0.62035(18) 0.0401(12) Uani 1 1 d . . . . .
H6 H 0.580956 0.613428 0.585248 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4512(4) 0.7950(3) 0.57208(16) 0.0350(11) Uani 1 1 d . . . . .
C10 C 0.6365(4) 0.4541(3) 0.68948(19) 0.0393(11) Uani 1 1 d . . . . .
H10 H 0.671332 0.389192 0.701768 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5864(3) 0.5168(3) 0.72313(17) 0.0336(10) Uani 1 1 d . . . . .
H12 H 0.587179 0.491693 0.758369 0.040 Uiso 1 1 calc R U . . .
N7 N 0.5031(3) 0.6154(3) 0.83286(14) 0.0409(10) Uani 1 1 d . . . . .
C16 C 0.6009(4) 0.5859(3) 0.8366(2) 0.0492(14) Uani 1 1 d . . . . .
H16 H 0.644400 0.580389 0.806479 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6399(4) 0.5635(4) 0.8828(2) 0.0489(13) Uani 1 1 d . . . . .
H18 H 0.708021 0.543026 0.883704 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4758(4) 0.6003(3) 0.92468(17) 0.0400(12) Uani 1 1 d . . . . .
H20 H 0.431598 0.605299 0.954611 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5757(4) 0.5722(4) 0.92737(19) 0.0479(13) Uani 1 1 d . . . . .
H22 H 0.599726 0.559302 0.958962 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2485(4) 0.6935(3) 0.92998(16) 0.0345(10) Uani 1 1 d . . . . .
C26 C 0.2877(5) 0.5465(4) 0.87052(18) 0.0484(14) Uani 1 1 d . . . . .
C28 C 0.2271(4) 0.6268(4) 0.97278(18) 0.0399(11) Uani 1 1 d . . . . .
H28 H 0.241739 0.561874 0.970335 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2230(4) 0.7909(4) 0.93416(18) 0.0440(13) Uani 1 1 d . . . . .
H30 H 0.234978 0.836877 0.905477 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1802(5) 0.8200(4) 0.98032(19) 0.0514(14) Uani 1 1 d . . . . .
H32 H 0.163648 0.885252 0.982674 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1841(4) 0.6562(4) 1.01920(19) 0.0458(13) Uani 1 1 d . . . . .
H34 H 0.170241 0.610870 1.047734 0.055 Uiso 1 1 calc R U . . .
N9 N -0.0593(3) 1.0264(3) 0.73796(14) 0.0348(9) Uani 1 1 d . . . . .
C38 C -0.0557(4) 0.9408(4) 0.61685(19) 0.0485(14) Uani 1 1 d . . . . .
H38 H -0.101364 0.988339 0.633794 0.058 Uiso 1 1 calc R U . . .
C40 C -0.1314(4) 1.1017(3) 0.75485(18) 0.0399(12) Uani 1 1 d . . . . .
H40 H -0.114376 1.153717 0.759548 0.048 Uiso 1 1 calc R U . . .
C42 C -0.2299(4) 1.1054(4) 0.76555(19) 0.0464(13) Uani 1 1 d . . . . .
H42 H -0.277498 1.158986 0.777070 0.056 Uiso 1 1 calc R U . . .
C44 C 0.0129(4) 0.8632(3) 0.64389(19) 0.0382(11) Uani 1 1 d . . . . .
C46 C -0.1830(4) 0.9507(4) 0.7425(2) 0.0473(13) Uani 1 1 d . . . . .
H46 H -0.199146 0.897877 0.738210 0.057 Uiso 1 1 calc R U . . .
C48 C -0.0860(3) 0.9504(3) 0.73244(18) 0.0352(11) Uani 1 1 d . . . . .
C50 C 0.0827(4) 0.7941(4) 0.6178(2) 0.0514(14) Uani 1 1 d . . . . .
H50 H 0.130807 0.743018 0.635301 0.062 Uiso 1 1 calc R U . . .
C52 C -0.2562(4) 1.0298(4) 0.7590(2) 0.0522(15) Uani 1 1 d . . . . .
H52 H -0.321980 1.031298 0.765499 0.063 Uiso 1 1 calc R U . . .
C54 C 0.0802(5) 0.8017(4) 0.5659(2) 0.0648(18) Uani 1 1 d . . . . .
H54 H 0.125827 0.754471 0.548651 0.078 Uiso 1 1 calc R U . . .
C56 C -0.0315(3) 0.7452(3) 0.7417(2) 0.0414(12) Uani 1 1 d . . . . .
C58 C -0.1027(4) 0.6220(4) 0.7403(3) 0.0655(18) Uani 1 1 d . . . . .
H58 H -0.126785 0.591100 0.721871 0.079 Uiso 1 1 calc R U . . .
C60 C -0.0688(4) 0.7003(4) 0.7147(2) 0.0531(15) Uani 1 1 d . . . . .
H60 H -0.071372 0.722290 0.679368 0.064 Uiso 1 1 calc R U . . .
C62 C 0.4408(4) 0.6211(3) 0.87730(16) 0.0353(11) Uani 1 1 d . . . . .
N10 N 0.0748(3) 1.1705(3) 0.71027(13) 0.0288(8) Uani 1 1 d . . . . .
C66 C 0.1435(3) 1.2072(3) 0.71735(16) 0.0290(9) Uani 1 1 d . . . . .
C68 C 0.0034(4) 1.2300(3) 0.68116(17) 0.0365(11) Uani 1 1 d . . . . .
H68 H -0.044572 1.205913 0.675899 0.044 Uiso 1 1 calc R U . . .
C70 C -0.0019(4) 1.3253(4) 0.65872(19) 0.0473(13) Uani 1 1 d . . . . .
H70 H -0.053026 1.364572 0.639130 0.057 Uiso 1 1 calc R U . . .
C72 C 0.1426(4) 1.3019(3) 0.69547(18) 0.0405(12) Uani 1 1 d . . . . .
H72 H 0.191062 1.325176 0.700836 0.049 Uiso 1 1 calc R U . . .
C74 C 0.3636(4) 1.2125(4) 0.7800(2) 0.0446(12) Uani 1 1 d . . . . .
H74 H 0.326698 1.215300 0.812169 0.053 Uiso 1 1 calc R U . . .
C76 C 0.3362(3) 1.1760(3) 0.7444(2) 0.0371(11) Uani 1 1 d . . . . .
C78 C 0.3923(4) 1.1729(3) 0.6970(2) 0.0481(14) Uani 1 1 d . . . . .
H78 H 0.375315 1.148309 0.672598 0.058 Uiso 1 1 calc R U . . .
C80 C 0.4458(4) 1.2449(4) 0.7679(3) 0.0616(17) Uani 1 1 d . . . . .
H80 H 0.463338 1.269564 0.792071 0.074 Uiso 1 1 calc R U . . .
C82 C 0.4742(4) 1.2063(4) 0.6850(3) 0.0598(18) Uani 1 1 d . . . . .
H82 H 0.510575 1.204872 0.652641 0.072 Uiso 1 1 calc R U . . .
C84 C 0.5013(4) 1.2409(4) 0.7207(3) 0.0614(18) Uani 1 1 d . . . . .
H84 H 0.556880 1.261671 0.713088 0.074 Uiso 1 1 calc R U . . .
C86 C 0.0682(5) 1.3614(4) 0.6654(2) 0.0536(15) Uani 1 1 d . . . . .
H86 H 0.066169 1.425217 0.650021 0.064 Uiso 1 1 calc R U . . .
C88 C 0.5663(3) 0.8333(3) 0.63576(16) 0.0339(10) Uani 1 1 d . . . . .
C90 C 0.5365(4) 0.9284(4) 0.64467(19) 0.0472(13) Uani 1 1 d . . . . .
H90 H 0.470197 0.958970 0.654954 0.057 Uiso 1 1 calc R U . . .
C92 C 0.6663(4) 0.7886(4) 0.62164(19) 0.0433(12) Uani 1 1 d . . . . .
H92 H 0.687940 0.724739 0.616120 0.052 Uiso 1 1 calc R U . . .
C94 C 0.6335(4) 0.4902(3) 0.6372(2) 0.0447(13) Uani 1 1 d . . . . .
H94 H 0.664814 0.449343 0.613654 0.054 Uiso 1 1 calc R U . . .
C96 C 0.6042(5) 0.9773(4) 0.6384(2) 0.0576(16) Uani 1 1 d . . . . .
H96 H 0.583351 1.040838 0.644298 0.069 Uiso 1 1 calc R U . . .
C98 C 0.3717(5) 0.7752(4) 0.56320(19) 0.0531(15) Uani 1 1 d . . . . .
H98 H 0.330897 0.752986 0.590985 0.064 Uiso 1 1 calc R U . . .
C100 C 0.4081(4) 0.8220(4) 0.47200(19) 0.0531(14) Uani 1 1 d . . . . .
H100 H 0.393564 0.830539 0.438583 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5099(4) 0.8307(5) 0.53058(19) 0.0587(16) Uani 1 1 d . . . . .
H25 H 0.563780 0.846023 0.535941 0.070 Uiso 1 1 calc R U . . .
C51 C 0.7020(5) 0.9330(4) 0.6236(2) 0.0543(14) Uani 1 1 d . . . . .
H51 H 0.747254 0.966914 0.618774 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4872(5) 0.8436(6) 0.4804(2) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.526777 0.867196 0.452425 0.086 Uiso 1 1 calc R U . . .
C53 C 0.7336(4) 0.8383(4) 0.6158(2) 0.0499(13) Uani 1 1 d . . . . .
H53 H 0.800345 0.807728 0.606530 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23445(12) 0.78047(9) 0.38778(5) 0.0574(4) Uani 1 1 d . U . . .
C27 C 0.0991(4) 1.2274(3) 0.83045(18) 0.0389(11) Uani 1 1 d . . . . .
H27 H 0.070396 1.271069 0.802145 0.047 Uiso 1 1 calc R U . . .
C55 C 0.1798(3) 1.1467(3) 0.82299(17) 0.0319(10) Uani 1 1 d . . . . .
C7 C 0.0606(5) 1.2439(4) 0.8801(2) 0.0537(14) Uani 1 1 d . . . . .
H7 H 0.006064 1.298403 0.884696 0.064 Uiso 1 1 calc R U . . .
C57 C 0.2207(4) 1.0827(5) 0.8663(2) 0.0556(16) Uani 1 1 d . . . . .
H57 H 0.274722 1.027490 0.862148 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3505(5) 0.7877(5) 0.5133(2) 0.0597(17) Uani 1 1 d . . . . .
H29 H 0.296439 0.772583 0.508022 0.072 Uiso 1 1 calc R U . . .
C59 C 0.1823(5) 1.1002(6) 0.9150(2) 0.067(2) Uani 1 1 d . . . . .
H59 H 0.210952 1.057213 0.943495 0.081 Uiso 1 1 calc R U . . .
C15 C -0.0564(5) 0.9478(4) 0.5646(2) 0.0579(16) Uani 1 1 d . . . . .
H15 H -0.102902 0.999816 0.546613 0.070 Uiso 1 1 calc R U . . .
C61 C 0.1743(7) 0.4666(5) 0.8616(3) 0.091(3) Uani 1 1 d . . . . .
H61 H 0.113515 0.471078 0.852897 0.109 Uiso 1 1 calc R U . . .
C31 C 0.1020(5) 1.1807(5) 0.9220(2) 0.0589(17) Uani 1 1 d . . . . .
H31 H 0.076021 1.191986 0.955093 0.071 Uiso 1 1 calc R U . . .
C63 C 0.0113(5) 0.8780(4) 0.5393(2) 0.0604(17) Uani 1 1 d . . . . .
H63 H 0.010350 0.882484 0.504269 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3512(5) 0.4560(4) 0.8886(2) 0.0621(17) Uani 1 1 d . . . . .
H2 H 0.411483 0.450761 0.898260 0.075 Uiso 1 1 calc R U . . .
C65 C -0.1007(5) 0.5902(4) 0.7928(3) 0.071(2) Uani 1 1 d . . . . .
H65 H -0.123036 0.537763 0.809820 0.085 Uiso 1 1 calc R U . . .
C33 C -0.0300(5) 0.7123(4) 0.7948(2) 0.0628(18) Uani 1 1 d . . . . .
H33 H -0.004918 0.741846 0.813497 0.075 Uiso 1 1 calc R U . . .
C67 C 0.3256(7) 0.3714(4) 0.8925(3) 0.080(2) Uani 1 1 d . . . . .
H67 H 0.369255 0.310315 0.904625 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1990(7) 0.5508(5) 0.8568(3) 0.081(2) Uani 1 1 d . . . . .
H17 H 0.155014 0.611230 0.844009 0.097 Uiso 1 1 calc R U . . .
C69 C 0.5072(4) 0.9093(4) 0.8933(2) 0.0489(13) Uani 1 1 d . . . . .
C35 C 0.5593(4) 0.8395(4) 0.85729(19) 0.0440(12) Uani 1 1 d . . . . .
H35A H 0.620454 0.795501 0.870423 0.053 Uiso 1 1 calc R U . . .
H35B H 0.518066 0.800320 0.857025 0.053 Uiso 1 1 calc R U . . .
C71 C 0.1619(4) 0.7521(4) 1.02319(19) 0.0474(13) Uani 1 1 d . . . . .
H71 H 0.134641 0.771381 1.054592 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4424(4) 0.8830(5) 0.9344(2) 0.0615(16) Uani 1 1 d . . . . .
H9 H 0.430445 0.823992 0.938182 0.074 Uiso 1 1 calc R U . . .
C73 C 0.5226(5) 0.9976(4) 0.8876(3) 0.0633(17) Uani 1 1 d . . . . .
H73 H 0.566218 1.016779 0.860354 0.076 Uiso 1 1 calc R U . . .
C37 C 0.4095(6) 1.0296(7) 0.9638(3) 0.089(3) Uani 1 1 d . . . . .
H37 H 0.376756 1.070245 0.987316 0.107 Uiso 1 1 calc R U . . .
C75 C -0.0657(6) 0.6359(5) 0.8199(3) 0.079(2) Uani 1 1 d . . . . .
H75 H -0.065934 0.615430 0.855440 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3949(5) 0.9422(6) 0.9699(3) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.353141 0.922081 0.997906 0.097 Uiso 1 1 calc R U . . .
N1 N 0.5824(3) 0.8875(3) 0.80420(16) 0.0418(10) Uani 1 1 d . . . . .
C77 C 0.4283(3) 0.8984(3) 0.77266(16) 0.0326(10) Uani 1 1 d . . . . .
C39 C 0.4938(3) 0.9513(3) 0.78048(19) 0.0380(11) Uani 1 1 d . . . . .
H39A H 0.513683 0.987239 0.747287 0.046 Uiso 1 1 calc R U . . .
H39B H 0.456178 0.998434 0.802061 0.046 Uiso 1 1 calc R U . . .
C79 C 0.6450(4) 0.8155(4) 0.7732(2) 0.0521(14) Uani 1 1 d . . . . .
H79A H 0.703930 0.777459 0.789281 0.078 Uiso 1 1 calc R U . . .
H79B H 0.662607 0.848734 0.739245 0.078 Uiso 1 1 calc R U . . .
H79C H 0.609456 0.773205 0.770808 0.078 Uiso 1 1 calc R U . . .
N2 N -0.0325(3) 0.9432(3) 0.90096(14) 0.0329(9) Uani 1 1 d . . . . .
C5 C 0.3999(3) 0.8321(3) 0.76879(16) 0.0320(10) Uani 1 1 d . . . . .
C81 C -0.0933(4) 0.9067(4) 0.87907(18) 0.0405(11) Uani 1 1 d . . . . .
H81A H -0.059291 0.888658 0.846522 0.049 Uiso 1 1 calc R U . . .
H81B H -0.154935 0.958291 0.872064 0.049 Uiso 1 1 calc R U . . .
C41 C 0.0136(4) 1.0075(3) 0.86151(19) 0.0395(11) Uani 1 1 d . . . . .
H41A H 0.045163 1.038272 0.878170 0.047 Uiso 1 1 calc R U . . .
H41B H -0.037103 1.058731 0.842632 0.047 Uiso 1 1 calc R U . . .
C83 C -0.1158(4) 0.8191(4) 0.91451(17) 0.0390(11) Uani 1 1 d . . . . .
C21 C -0.0408(4) 0.7414(4) 0.9363(2) 0.0498(13) Uani 1 1 d . . . . .
H21 H 0.023723 0.743966 0.929584 0.060 Uiso 1 1 calc R U . . .
C85 C 0.0876(4) 0.9521(3) 0.8253(2) 0.0454(13) Uani 1 1 d . . . . .
C43 C 0.1510(4) 0.8941(3) 0.8022(2) 0.0540(16) Uani 1 1 d . . . . .
C87 C -0.0600(5) 0.6595(4) 0.9680(2) 0.0620(16) Uani 1 1 d . . . . .
H87 H -0.008476 0.607358 0.982173 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4723(6) 1.0586(5) 0.9231(3) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.481547 1.119037 0.918933 0.100 Uiso 1 1 calc R U . . .
C89 C -0.0901(4) 0.9962(4) 0.94117(18) 0.0440(12) Uani 1 1 d . . . . .
H89A H -0.140458 1.053144 0.926441 0.066 Uiso 1 1 calc R U . . .
H89B H -0.047487 1.015891 0.956628 0.066 Uiso 1 1 calc R U . . .
H89C H -0.120630 0.954731 0.967040 0.066 Uiso 1 1 calc R U . . .
O1 O 0.2115(4) 0.7395(3) 0.3537(2) 0.0859(15) Uani 1 1 d . U . . .
C45 C -0.1547(6) 0.6553(5) 0.9784(2) 0.0685(19) Uani 1 1 d . . . . .
H45 H -0.167579 0.600343 0.999564 0.082 Uiso 1 1 calc R U . . .
O4 O 0.3462(5) 0.7185(5) 0.3899(3) 0.0512(18) Uani 0.5 1 d . U P B 1
C91 C -0.2113(4) 0.8142(5) 0.9252(2) 0.0565(15) Uani 1 1 d . . . . .
H91 H -0.262900 0.865869 0.910764 0.068 Uiso 1 1 calc R U . . .
O6 O 0.2583(13) 0.8711(11) 0.3518(4) 0.078(4) Uani 0.5 1 d . U P B 1
C23 C -0.2307(5) 0.7325(5) 0.9574(3) 0.0724(19) Uani 1 1 d . . . . .
H23 H -0.295222 0.730017 0.964823 0.087 Uiso 1 1 calc R U . . .
O8 O 0.1978(6) 0.8024(6) 0.4335(3) 0.0559(19) Uani 0.5 1 d . U P B 1
Cl4 Cl -0.17873(16) 1.34830(14) 0.80906(9) 0.0940(7) Uani 1 1 d D U . . .
O2 O -0.1777(4) 1.3864(3) 0.85118(15) 0.0738(13) Uani 1 1 d . U . . .
O5 O -0.2622(12) 1.3800(9) 0.7952(5) 0.106(4) Uani 0.5 1 d . U P C 1
O3 O -0.1579(7) 1.2385(5) 0.8421(4) 0.072(3) Uani 0.5 1 d . U P C 1
O7 O -0.0999(9) 1.3563(10) 0.7711(3) 0.119(5) Uani 0.5 1 d . U P C 1
Cl2 Cl 0.4425(2) 0.68883(16) 1.03935(7) 0.1055(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3677(4) 0.8036(4) 1.11655(18) 0.269(3) Uani 1 1 d . . . . .
C93 C 0.3685(6) 0.7029(6) 1.0976(3) 0.093(2) Uani 1 1 d . . . . .
H93A H 0.301463 0.708236 1.093849 0.111 Uiso 1 1 calc R U . . .
H93B H 0.393136 0.645586 1.123860 0.111 Uiso 1 1 calc R U . . .
C47 C 0.2762(3) 0.7128(4) 0.73134(17) 0.0323(10) Uani 1 1 d . . . . .
C95 C 0.3059(7) 0.6469(8) 0.7144(4) 0.025(2) Uani 0.5 1 d . . P A -1
C3 C 0.3380(6) 0.5567(6) 0.6929(4) 0.032(2) Uani 0.5 1 d . . P A -1
H3A H 0.390558 0.559983 0.664840 0.039 Uiso 0.5 1 calc R U P A -1
H3B H 0.364508 0.500788 0.719433 0.039 Uiso 0.5 1 calc R U P A -1
C97 C 0.2197(3) 0.9609(3) 0.68082(16) 0.0261(9) Uani 1 1 d . . . . .
C49 C 0.1764(6) 0.9916(6) 0.6422(3) 0.0276(18) Uani 0.5 1 d . . P A 1
C99 C 0.1320(8) 1.0300(7) 0.5928(4) 0.042(2) Uani 0.5 1 d . . P A 1
H99A H 0.139637 0.974826 0.577365 0.050 Uiso 0.5 1 calc R U P A 1
H99B H 0.061579 1.061419 0.600529 0.050 Uiso 0.5 1 calc R U P A 1
C3A C 0.3290(7) 0.5081(6) 0.7416(3) 0.033(2) Uani 0.5 1 d . . P A 3
H3AA H 0.400243 0.477814 0.737605 0.039 Uiso 0.5 1 calc R U P A 3
H3AB H 0.303215 0.478853 0.775277 0.039 Uiso 0.5 1 calc R U P A 3
C95A C 0.3055(8) 0.6170(7) 0.7390(4) 0.024(2) Uani 0.5 1 d . . P A 3
O8A O 0.1200(8) 0.8165(8) 0.4098(5) 0.092(3) Uani 0.5 1 d . U P B 2
O4A O 0.2702(9) 0.7026(7) 0.4288(4) 0.093(3) Uani 0.5 1 d . U P B 2
O6A O 0.2626(11) 0.8590(10) 0.3765(5) 0.068(3) Uani 0.5 1 d . U P B 2
C103 C 0.2385(7) 0.3780(5) 0.8790(3) 0.081(2) Uani 1 1 d . . . . .
H103 H 0.222289 0.321555 0.881491 0.097 Uiso 1 1 calc R U . . .
C49A C 0.2714(7) 0.9840(6) 0.6455(3) 0.031(2) Uani 0.5 1 d . . P A 2
C99A C 0.3147(6) 1.0387(7) 0.5965(3) 0.032(2) Uani 0.5 1 d . . P A 2
H99C H 0.339827 1.084153 0.605937 0.038 Uiso 0.5 1 calc R U P A 2
H99D H 0.370665 0.991941 0.580864 0.038 Uiso 0.5 1 calc R U P A 2
N5 N 0.1716(6) 1.0987(5) 0.5546(3) 0.0313(15) Uani 0.5 1 d . U P A 1
N5A N 0.2466(8) 1.0933(7) 0.5577(3) 0.035(2) Uani 0.5 1 d . U P A 2
C106 C 0.1483(13) 1.1900(8) 0.5721(6) 0.038(2) Uani 0.5 1 d . U P A 1
H10A H 0.192149 1.181427 0.597174 0.045 Uiso 0.5 1 calc R U P A 1
H10B H 0.080916 1.207161 0.588902 0.045 Uiso 0.5 1 calc R U P A 1
C104 C 0.2760(10) 1.0590(10) 0.5391(6) 0.051(3) Uani 0.5 1 d . . P A 1
H10C H 0.312464 1.050653 0.567105 0.076 Uiso 0.5 1 calc R U P A 1
H10D H 0.295886 1.102997 0.509839 0.076 Uiso 0.5 1 calc R U P A 1
H10E H 0.289324 0.996776 0.529916 0.076 Uiso 0.5 1 calc R U P A 1
C105 C 0.2223(10) 1.0276(8) 0.5343(4) 0.052(3) Uani 0.5 1 d . . P A 2
H10F H 0.194007 0.984912 0.560628 0.078 Uiso 0.5 1 calc R U P A 2
H10G H 0.281269 0.989340 0.516639 0.078 Uiso 0.5 1 calc R U P A 2
H10H H 0.175429 1.064922 0.510089 0.078 Uiso 0.5 1 calc R U P A 2
C109 C 0.0990(14) 1.3050(13) 0.4879(7) 0.064(4) Uani 0.5 1 d . . P A 1
H109 H 0.054843 1.272969 0.486472 0.077 Uiso 0.5 1 calc R U P A 1
C107 C 0.1590(9) 1.2726(7) 0.5276(5) 0.040(2) Uani 0.5 1 d . U P A 1
C108 C 0.2262(9) 1.3200(8) 0.5245(4) 0.053(3) Uani 0.5 1 d . . P A 1
H108 H 0.268805 1.299887 0.549771 0.064 Uiso 0.5 1 calc R U P A 1
C110 C 0.106(5) 1.383(4) 0.452(2) 0.089(16) Uani 0.5 1 d . . P A 1
H110 H 0.059543 1.407692 0.428150 0.107 Uiso 0.5 1 calc R U P A 1
C112 C 0.2321(10) 1.3980(9) 0.4842(5) 0.064(4) Uani 0.5 1 d . . P A 1
H112 H 0.277657 1.430025 0.482957 0.077 Uiso 0.5 1 calc R U P A 1
C111 C 0.1703(12) 1.4273(9) 0.4464(5) 0.068(4) Uani 0.5 1 d . . P A 1
H111 H 0.174725 1.476967 0.418233 0.082 Uiso 0.5 1 calc R U P A 1
C113 C 0.1618(12) 1.1586(9) 0.5775(6) 0.038(2) Uani 0.5 1 d . U P A 2
H11A H 0.180118 1.189443 0.600317 0.046 Uiso 0.5 1 calc R U P A 2
H11B H 0.118695 1.122446 0.598045 0.046 Uiso 0.5 1 calc R U P A 2
C1A C 0.1037(7) 1.2388(7) 0.5366(3) 0.0327(17) Uani 0.5 1 d . U P A 2
C1B C 0.1532(11) 1.2813(9) 0.4934(6) 0.042(3) Uani 0.5 1 d . . P A 2
H1B H 0.222038 1.259090 0.488991 0.050 Uiso 0.5 1 calc R U P A 2
C1C C 0.100(3) 1.362(4) 0.4536(13) 0.047(6) Uani 0.5 1 d . . P A 2
H1C H 0.132810 1.388824 0.423669 0.057 Uiso 0.5 1 calc R U P A 2
C1D C 0.0001(9) 1.3918(9) 0.4643(5) 0.056(3) Uani 0.5 1 d . . P A 2
H1D H -0.036595 1.443931 0.441515 0.068 Uiso 0.5 1 calc R U P A 2
C1E C -0.0490(8) 1.3503(8) 0.5065(4) 0.048(3) Uani 0.5 1 d . . P A 2
H1E H -0.117698 1.374535 0.512010 0.058 Uiso 0.5 1 calc R U P A 2
C1F C 0.0019(7) 1.2725(7) 0.5412(4) 0.039(2) Uani 0.5 1 d . . P A 2
H1F H -0.033468 1.241831 0.568460 0.046 Uiso 0.5 1 calc R U P A 2
N6A N 0.2865(6) 0.4880(6) 0.7014(3) 0.0311(16) Uani 0.5 1 d . . P A 3
O7A O -0.1037(10) 1.2796(10) 0.7878(6) 0.113(4) Uani 0.5 1 d . U P C 2
O3A O -0.2767(9) 1.3357(8) 0.8025(6) 0.090(4) Uani 0.5 1 d D U P C 2
O5A O -0.1957(11) 1.4483(8) 0.7633(4) 0.116(4) Uani 0.5 1 d D U P C 2
C114 C 0.3537(9) 0.4822(8) 0.5944(4) 0.029(2) Uani 0.5 1 d . . P A -1
C1 C 0.2945(7) 0.4624(7) 0.6458(4) 0.035(2) Uani 0.5 1 d . . P A -1
H1A H 0.239005 0.445036 0.640400 0.042 Uiso 0.5 1 calc R U P A -1
H1G H 0.335755 0.406185 0.667421 0.042 Uiso 0.5 1 calc R U P A -1
C115 C 0.3039(11) 0.5449(9) 0.5546(5) 0.045(3) Uani 0.5 1 d . . P A -1
H115 H 0.235552 0.573153 0.559871 0.054 Uiso 0.5 1 calc R U P A -1
C119 C 0.4543(8) 0.4401(7) 0.5860(4) 0.044(2) Uani 0.5 1 d . . P A -1
H119 H 0.488606 0.398153 0.613094 0.053 Uiso 0.5 1 calc R U P A -1
C118 C 0.5056(10) 0.4595(9) 0.5377(5) 0.059(3) Uani 0.5 1 d . . P A -1
H118 H 0.573597 0.429694 0.532139 0.071 Uiso 0.5 1 calc R U P A -1
C117 C 0.4540(11) 0.5241(9) 0.4976(5) 0.057(3) Uani 0.5 1 d . . P A -1
H117 H 0.487626 0.537871 0.465034 0.068 Uiso 0.5 1 calc R U P A -1
C116 C 0.3549(10) 0.5666(8) 0.5061(4) 0.056(3) Uani 0.5 1 d . . P A -1
H116 H 0.320638 0.610532 0.479454 0.067 Uiso 0.5 1 calc R U P A -1
C14 C 0.3032(10) 0.4947(9) 0.6076(5) 0.035(3) Uani 0.5 1 d . . P A 3
C1G C 0.2518(16) 0.5656(13) 0.5692(8) 0.096(8) Uani 0.5 1 d . . P A 3
H1GA H 0.234709 0.631264 0.570864 0.116 Uiso 0.5 1 calc R U P A 3
C1H C 0.2504(12) 0.4450(12) 0.5263(5) 0.079(4) Uani 0.5 1 d . . P A 3
H1H H 0.232452 0.428300 0.499214 0.095 Uiso 0.5 1 calc R U P A 3
C1I C 0.2260(13) 0.5409(11) 0.5293(6) 0.088(5) Uani 0.5 1 d . . P A 3
H1I H 0.191813 0.589601 0.504169 0.105 Uiso 0.5 1 calc R U P A 3
C1J C 0.3282(12) 0.3999(9) 0.6030(5) 0.071(4) Uani 0.5 1 d . . P A 3
H1J H 0.364392 0.350684 0.627281 0.085 Uiso 0.5 1 calc R U P A 3
C1K C 0.3001(14) 0.3749(10) 0.5623(6) 0.092(5) Uani 0.5 1 d . . P A 3
H1K H 0.316048 0.309447 0.560415 0.111 Uiso 0.5 1 calc R U P A 3
N120 N 0.2565(6) 0.5428(6) 0.6736(3) 0.0295(16) Uani 0.5 1 d . . P A -1
C36 C 0.1809(4) 0.5274(4) 0.7116(2) 0.0506(14) Uani 1 1 d . . . . .
H36D H 0.158678 0.492475 0.744064 0.076 Uiso 0.5 1 calc R U P A 3
H36E H 0.150373 0.520719 0.684588 0.076 Uiso 0.5 1 calc R U P A 3
H36F H 0.163000 0.595359 0.713047 0.076 Uiso 0.5 1 calc R U P A 3
H36A H 0.206855 0.468924 0.736282 0.076 Uiso 0.5 1 calc R U P A -1
H36B H 0.129859 0.520531 0.696105 0.076 Uiso 0.5 1 calc R U P A -1
H36C H 0.153801 0.582138 0.728760 0.076 Uiso 0.5 1 calc R U P A -1
C120 C 0.3318(9) 0.5239(8) 0.6507(4) 0.044(2) Uani 0.5 1 d . . P A 3
H12A H 0.403242 0.498804 0.650191 0.053 Uiso 0.5 1 calc R U P A 3
H12B H 0.312414 0.594685 0.644783 0.053 Uiso 0.5 1 calc R U P A 3
Cu3A Cu 0.27859(16) 0.96473(16) 0.76180(6) 0.0247(4) Uani 0.5 1 d . . P A 2
Cu4A Cu 0.1525(2) 0.82478(19) 0.73447(13) 0.0231(5) Uani 0.5 1 d . . 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 P1 2.2203(13) . ?
Cu1 Cu4 2.415(3) . ?
Cu1 Cu6 2.7931(8) . ?
Cu1 Cu3 2.503(2) . ?
Cu1 Cu5 2.6855(8) . ?
Cu1 C5 2.427(5) . ?
Cu1 C47 2.134(5) . ?
Cu1 C97 2.099(4) . ?
Cu1 C49A 2.314(8) . ?
Cu1 Cu3A 2.8929(19) . ?
Cu1 Cu4A 2.688(3) . ?
P1 C4 1.835(4) . ?
P1 C8 1.821(4) . ?
P1 C88 1.813(5) . ?
Cu4 P4 2.371(3) . ?
Cu4 Cu6 2.386(3) . ?
Cu4 Cu3 2.812(3) . ?
Cu4 Cu2 2.391(3) . ?
Cu4 C43 2.061(6) . ?
Cu4 C47 2.111(5) . ?
Cu4 C97 2.139(5) . ?
P4 C44 1.818(5) . ?
P4 C48 1.836(4) . ?
P4 C56 1.824(5) . ?
P4 Cu4A 2.054(3) . ?
Cu6 P2 2.2356(12) . ?
Cu6 Cu3 2.814(2) . ?
Cu6 Cu5 2.5555(9) . ?
Cu6 C5 2.119(5) . ?
Cu6 C43 2.019(5) . ?
Cu6 C47 2.272(4) . ?
Cu6 Cu3A 2.676(2) . ?
Cu6 Cu4A 2.537(3) . ?
P2 C24 1.824(5) . ?
P2 C26 1.825(5) . ?
P2 C62 1.833(5) . ?
Cu3 P3 2.340(2) . ?
Cu3 Cu2 2.654(2) . ?
Cu3 C77 2.259(5) . ?
Cu3 C5 2.206(5) . ?
Cu3 C97 2.007(5) . ?
P3 C66 1.833(4) . ?
P3 C76 1.829(5) . ?
P3 C55 1.818(5) . ?
P3 Cu3A 2.188(2) . ?
Cu2 N9 2.103(4) . ?
Cu2 N10 2.085(4) . ?
Cu2 C85 2.511(5) . ?
Cu2 C43 2.413(5) . ?
Cu2 C97 2.148(4) . ?
Cu2 C49 2.530(9) . ?
Cu2 Cu3A 2.807(2) . ?
Cu2 Cu4A 2.728(3) . ?
Cu5 N8 2.027(3) . ?
Cu5 N7 2.131(4) . ?
Cu5 C5 1.999(4) . ?
N8 C4 1.357(5) . ?
N8 C12 1.341(5) . ?
C4 C6 1.387(6) . ?
C6 H6 0.9300 . ?
C6 C94 1.380(7) . ?
C8 C98 1.358(7) . ?
C8 C25 1.383(7) . ?
C10 H10 0.9300 . ?
C10 C12 1.381(6) . ?
C10 C94 1.379(7) . ?
C12 H12 0.9300 . ?
N7 C16 1.347(7) . ?
N7 C62 1.356(6) . ?
C16 H16 0.9300 . ?
C16 C18 1.380(7) . ?
C18 H18 0.9300 . ?
C18 C22 1.376(7) . ?
C20 H20 0.9300 . ?
C20 C22 1.373(7) . ?
C20 C62 1.385(6) . ?
C22 H22 0.9300 . ?
C24 C28 1.386(6) . ?
C24 C30 1.392(7) . ?
C26 C2 1.372(8) . ?
C26 C17 1.380(9) . ?
C28 H28 0.9300 . ?
C28 C34 1.386(7) . ?
C30 H30 0.9300 . ?
C30 C32 1.378(7) . ?
C32 H32 0.9300 . ?
C32 C71 1.384(7) . ?
C34 H34 0.9300 . ?
C34 C71 1.375(7) . ?
N9 C40 1.346(6) . ?
N9 C48 1.360(6) . ?
C38 H38 0.9300 . ?
C38 C44 1.383(7) . ?
C38 C15 1.385(8) . ?
C40 H40 0.9300 . ?
C40 C42 1.386(7) . ?
C42 H42 0.9300 . ?
C42 C52 1.363(8) . ?
C44 C50 1.392(7) . ?
C46 H46 0.9300 . ?
C46 C48 1.379(7) . ?
C46 C52 1.386(7) . ?
C50 H50 0.9300 . ?
C50 C54 1.380(8) . ?
C52 H52 0.9300 . ?
C54 H54 0.9300 . ?
C54 C63 1.372(9) . ?
C56 C60 1.378(8) . ?
C56 C33 1.393(8) . ?
C58 H58 0.9300 . ?
C58 C60 1.395(8) . ?
C58 C65 1.377(10) . ?
C60 H60 0.9300 . ?
N10 C66 1.351(6) . ?
N10 C68 1.341(6) . ?
C66 C72 1.382(6) . ?
C68 H68 0.9300 . ?
C68 C70 1.378(7) . ?
C70 H70 0.9300 . ?
C70 C86 1.358(8) . ?
C72 H72 0.9300 . ?
C72 C86 1.385(7) . ?
C74 H74 0.9300 . ?
C74 C76 1.383(7) . ?
C74 C80 1.391(7) . ?
C76 C78 1.378(7) . ?
C78 H78 0.9300 . ?
C78 C82 1.393(7) . ?
C80 H80 0.9300 . ?
C80 C84 1.370(9) . ?
C82 H82 0.9300 . ?
C82 C84 1.366(9) . ?
C84 H84 0.9300 . ?
C86 H86 0.9300 . ?
C88 C90 1.394(7) . ?
C88 C92 1.392(7) . ?
C90 H90 0.9300 . ?
C90 C96 1.375(8) . ?
C92 H92 0.9300 . ?
C92 C53 1.380(8) . ?
C94 H94 0.9300 . ?
C96 H96 0.9300 . ?
C96 C51 1.368(8) . ?
C98 H98 0.9300 . ?
C98 C29 1.386(7) . ?
C100 H100 0.9300 . ?
C100 C13 1.363(8) . ?
C100 C29 1.363(8) . ?
C25 H25 0.9300 . ?
C25 C13 1.401(7) . ?
C51 H51 0.9300 . ?
C51 C53 1.377(8) . ?
C13 H13 0.9300 . ?
C53 H53 0.9300 . ?
Cl1 O1 1.358(4) . ?
Cl1 O4 1.566(7) . ?
Cl1 O6 1.558(15) . ?
Cl1 O8 1.316(7) . ?
Cl1 O8A 1.599(10) . ?
Cl1 O4A 1.414(9) . ?
Cl1 O6A 1.315(13) . ?
C27 H27 0.9300 . ?
C27 C55 1.379(7) . ?
C27 C7 1.392(7) . ?
C55 C57 1.393(6) . ?
C7 H7 0.9300 . ?
C7 C31 1.364(8) . ?
C57 H57 0.9300 . ?
C57 C59 1.373(9) . ?
C29 H29 0.9300 . ?
C59 H59 0.9300 . ?
C59 C31 1.372(9) . ?
C15 H15 0.9300 . ?
C15 C63 1.375(8) . ?
C61 H61 0.9300 . ?
C61 C17 1.386(8) . ?
C61 C103 1.354(11) . ?
C31 H31 0.9300 . ?
C63 H63 0.9300 . ?
C2 H2 0.9300 . ?
C2 C67 1.405(9) . ?
C65 H65 0.9300 . ?
C65 C75 1.366(10) . ?
C33 H33 0.9300 . ?
C33 C75 1.381(8) . ?
C67 H67 0.9300 . ?
C67 C103 1.345(11) . ?
C17 H17 0.9300 . ?
C69 C35 1.503(8) . ?
C69 C9 1.380(8) . ?
C69 C73 1.373(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 N1 1.465(6) . ?
C71 H71 0.9300 . ?
C9 H9 0.9300 . ?
C9 C19 1.380(9) . ?
C73 H73 0.9300 . ?
C73 C11 1.403(10) . ?
C37 H37 0.9300 . ?
C37 C19 1.354(11) . ?
C37 C11 1.369(12) . ?
C75 H75 0.9300 . ?
C19 H19 0.9300 . ?
N1 C39 1.457(6) . ?
N1 C79 1.462(7) . ?
C77 C39 1.494(7) . ?
C77 C5 1.224(7) . ?
C77 Cu3A 2.094(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
N2 C81 1.450(6) . ?
N2 C41 1.470(6) . ?
N2 C89 1.452(5) . ?
C5 Cu3A 2.134(5) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C83 1.508(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C85 1.471(6) . ?
C83 C21 1.377(7) . ?
C83 C91 1.384(7) . ?
C21 H21 0.9300 . ?
C21 C87 1.387(8) . ?
C85 C43 1.213(7) . ?
C43 Cu3A 2.392(6) . ?
C43 Cu4A 2.295(6) . ?
C87 H87 0.9300 . ?
C87 C45 1.368(9) . ?
C11 H11 0.9300 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C23 1.375(10) . ?
C91 H91 0.9300 . ?
C91 C23 1.390(8) . ?
C23 H23 0.9300 . ?
Cl4 O2 1.389(5) . ?
Cl4 O5 1.230(14) . ?
Cl4 O3 1.611(8) . ?
Cl4 O7 1.397(12) . ?
Cl4 O7A 1.354(11) . ?
Cl4 O3A 1.542(10) . ?
Cl4 O5A 1.657(10) . ?
Cl2 C93 1.737(9) . ?
Cl3 C93 1.690(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C47 C95 1.097(10) . ?
C47 C95A 1.312(11) . ?
C47 Cu4A 1.984(5) . ?
C95 C3 1.480(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N120 1.470(11) . ?
C97 C49 1.224(9) . ?
C97 C49A 1.154(10) . ?
C97 Cu3A 2.504(4) . ?
C49 C99 1.485(12) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 N5 1.447(11) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C95A 1.519(12) . ?
C3A N6A 1.473(12) . ?
C103 H103 0.9300 . ?
C49A C99A 1.518(12) . ?
C99A H99C 0.9700 . ?
C99A H99D 0.9700 . ?
C99A N5A 1.464(13) . ?
N5 C106 1.451(15) . ?
N5 C104 1.441(15) . ?
N5A C105 1.447(15) . ?
N5A C113 1.385(18) . ?
C106 H10A 0.9700 . ?
C106 H10B 0.9700 . ?
C106 C107 1.517(17) . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C109 H109 0.9300 . ?
C109 C107 1.39(2) . ?
C109 C110 1.34(5) . ?
C107 C108 1.367(16) . ?
C108 H108 0.9300 . ?
C108 C112 1.393(17) . ?
C110 H110 0.9300 . ?
C110 C111 1.28(5) . ?
C112 H112 0.9300 . ?
C112 C111 1.37(2) . ?
C111 H111 0.9300 . ?
C113 H11A 0.9700 . ?
C113 H11B 0.9700 . ?
C113 C1A 1.533(15) . ?
C1A C1B 1.380(17) . ?
C1A C1F 1.376(13) . ?
C1B H1B 0.9300 . ?
C1B C1C 1.49(5) . ?
C1C H1C 0.9300 . ?
C1C C1D 1.36(5) . ?
C1D H1D 0.9300 . ?
C1D C1E 1.352(16) . ?
C1E H1E 0.9300 . ?
C1E C1F 1.376(14) . ?
C1F H1F 0.9300 . ?
N6A C36 1.436(9) . ?
N6A C120 1.458(12) . ?
C114 C1 1.503(14) . ?
C114 C115 1.369(18) . ?
C114 C119 1.372(16) . ?
C1 H1A 0.9700 . ?
C1 H1G 0.9700 . ?
C1 N120 1.454(11) . ?
C115 H115 0.9300 . ?
C115 C116 1.396(18) . ?
C119 H119 0.9300 . ?
C119 C118 1.387(16) . ?
C118 H118 0.9300 . ?
C118 C117 1.395(17) . ?
C117 H117 0.9300 . ?
C117 C116 1.354(17) . ?
C116 H116 0.9300 . ?
C14 C1G 1.39(2) . ?
C14 C1J 1.358(16) . ?
C14 C120 1.502(15) . ?
C1G H1GA 0.9300 . ?
C1G C1I 1.37(2) . ?
C1H H1H 0.9300 . ?
C1H C1I 1.36(2) . ?
C1H C1K 1.34(2) . ?
C1I H1I 0.9300 . ?
C1J H1J 0.9300 . ?
C1J C1K 1.405(18) . ?
C1K H1K 0.9300 . ?
N120 C36 1.391(10) . ?
C36 H36D 0.9600 . ?
C36 H36E 0.9600 . ?
C36 H36F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?

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
P1 Cu1 Cu4 158.60(7) . . ?
P1 Cu1 Cu6 136.15(4) . . ?
P1 Cu1 Cu3 130.45(7) . . ?
P1 Cu1 Cu5 80.58(4) . . ?
P1 Cu1 C5 103.31(11) . . ?
P1 Cu1 C49A 97.8(2) . . ?
P1 Cu1 Cu3A 132.58(6) . . ?
P1 Cu1 Cu4A 150.45(7) . . ?
Cu4 Cu1 Cu6 53.95(8) . . ?
Cu4 Cu1 Cu3 69.71(8) . . ?
Cu4 Cu1 Cu5 105.90(8) . . ?
Cu4 Cu1 C5 95.29(13) . . ?
Cu6 Cu1 Cu3A 56.12(4) . . ?
Cu3 Cu1 Cu6 63.91(5) . . ?
Cu3 Cu1 Cu5 97.94(5) . . ?
Cu5 Cu1 Cu6 55.57(2) . . ?
Cu5 Cu1 Cu3A 90.23(4) . . ?
Cu5 Cu1 Cu4A 103.07(7) . . ?
C5 Cu1 Cu6 47.27(11) . . ?
C5 Cu1 Cu3 53.14(11) . . ?
C5 Cu1 Cu5 45.67(10) . . ?
C5 Cu1 Cu3A 46.27(11) . . ?
C5 Cu1 Cu4A 99.58(13) . . ?
C47 Cu1 P1 112.61(12) . . ?
C47 Cu1 Cu4 54.87(13) . . ?
C47 Cu1 Cu6 52.89(12) . . ?
C47 Cu1 Cu3 111.91(13) . . ?
C47 Cu1 Cu5 66.86(12) . . ?
C47 Cu1 C5 93.75(16) . . ?
C47 Cu1 C49A 134.9(3) . . ?
C47 Cu1 Cu3A 105.78(12) . . ?
C47 Cu1 Cu4A 46.88(13) . . ?
C97 Cu1 P1 127.28(12) . . ?
C97 Cu1 Cu4 56.06(13) . . ?
C97 Cu1 Cu6 94.61(11) . . ?
C97 Cu1 Cu3 50.77(12) . . ?
C97 Cu1 Cu5 146.37(12) . . ?
C97 Cu1 C5 103.82(15) . . ?
C97 Cu1 C47 109.70(16) . . ?
C97 Cu1 C49A 29.8(2) . . ?
C97 Cu1 Cu3A 57.61(12) . . ?
C97 Cu1 Cu4A 63.10(13) . . ?
C49A Cu1 Cu6 121.5(2) . . ?
C49A Cu1 Cu5 154.3(2) . . ?
C49A Cu1 C5 111.2(2) . . ?
C49A Cu1 Cu3A 71.8(2) . . ?
C49A Cu1 Cu4A 91.0(2) . . ?
Cu4A Cu1 Cu6 55.11(7) . . ?
Cu4A Cu1 Cu3A 76.97(7) . . ?
C4 P1 Cu1 113.05(15) . . ?
C8 P1 Cu1 115.53(16) . . ?
C8 P1 C4 103.4(2) . . ?
C88 P1 Cu1 115.92(15) . . ?
C88 P1 C4 103.0(2) . . ?
C88 P1 C8 104.4(2) . . ?
Cu1 Cu4 Cu3 56.62(6) . . ?
P4 Cu4 Cu1 137.84(14) . . ?
P4 Cu4 Cu6 140.96(12) . . ?
P4 Cu4 Cu3 147.09(14) . . ?
P4 Cu4 Cu2 87.07(11) . . ?
Cu6 Cu4 Cu1 71.14(9) . . ?
Cu6 Cu4 Cu3 64.95(7) . . ?
Cu6 Cu4 Cu2 111.09(10) . . ?
Cu2 Cu4 Cu1 107.27(8) . . ?
Cu2 Cu4 Cu3 60.71(6) . . ?
C43 Cu4 Cu1 109.5(2) . . ?
C43 Cu4 P4 112.5(2) . . ?
C43 Cu4 Cu6 53.39(18) . . ?
C43 Cu4 Cu3 62.04(17) . . ?
C43 Cu4 Cu2 65.16(16) . . ?
C43 Cu4 C47 112.3(2) . . ?
C43 Cu4 C97 100.9(2) . . ?
C47 Cu4 Cu1 55.79(15) . . ?
C47 Cu4 P4 109.46(15) . . ?
C47 Cu4 Cu6 60.34(14) . . ?
C47 Cu4 Cu3 101.90(17) . . ?
C47 Cu4 Cu2 162.05(17) . . ?
C47 Cu4 C97 109.1(2) . . ?
C97 Cu4 Cu1 54.49(13) . . ?
C97 Cu4 P4 112.34(18) . . ?
C97 Cu4 Cu6 106.37(14) . . ?
C97 Cu4 Cu3 45.35(12) . . ?
C97 Cu4 Cu2 56.27(13) . . ?
C44 P4 Cu4 113.17(18) . . ?
C44 P4 C48 104.4(2) . . ?
C44 P4 C56 104.5(2) . . ?
C44 P4 Cu4A 115.46(19) . . ?
C48 P4 Cu4 109.72(19) . . ?
C48 P4 Cu4A 116.78(19) . . ?
C56 P4 Cu4 121.76(19) . . ?
C56 P4 C48 101.4(2) . . ?
C56 P4 Cu4A 112.61(19) . . ?
Cu1 Cu6 Cu3 53.03(4) . . ?
Cu4 Cu6 Cu1 54.90(7) . . ?
Cu4 Cu6 Cu3 64.85(6) . . ?
Cu4 Cu6 Cu5 111.00(8) . . ?
P2 Cu6 Cu1 142.84(4) . . ?
P2 Cu6 Cu4 142.01(7) . . ?
P2 Cu6 Cu3 151.04(5) . . ?
P2 Cu6 Cu5 85.28(4) . . ?
P2 Cu6 C47 108.35(13) . . ?
P2 Cu6 Cu3A 140.82(5) . . ?
P2 Cu6 Cu4A 131.49(7) . . ?
Cu5 Cu6 Cu1 60.08(2) . . ?
Cu5 Cu6 Cu3 93.54(5) . . ?
Cu5 Cu6 Cu3A 98.20(5) . . ?
C5 Cu6 Cu1 57.27(12) . . ?
C5 Cu6 Cu4 105.00(13) . . ?
C5 Cu6 P2 111.26(12) . . ?
C5 Cu6 Cu3 50.79(12) . . ?
C5 Cu6 Cu5 49.55(12) . . ?
C5 Cu6 C47 98.77(17) . . ?
C5 Cu6 Cu3A 51.25(12) . . ?
C5 Cu6 Cu4A 113.91(13) . . ?
C43 Cu6 Cu1 97.76(14) . . ?
C43 Cu6 Cu4 55.02(19) . . ?
C43 Cu6 P2 118.60(14) . . ?
C43 Cu6 Cu3 62.34(15) . . ?
C43 Cu6 Cu5 155.12(13) . . ?
C43 Cu6 C5 110.37(19) . . ?
C43 Cu6 C47 107.5(2) . . ?
C43 Cu6 Cu3A 59.31(16) . . ?
C43 Cu6 Cu4A 59.2(2) . . ?
C47 Cu6 Cu1 48.50(12) . . ?
C47 Cu6 Cu4 53.81(13) . . ?
C47 Cu6 Cu3 97.76(13) . . ?
C47 Cu6 Cu5 67.56(11) . . ?
C47 Cu6 Cu3A 108.98(13) . . ?
C47 Cu6 Cu4A 48.35(13) . . ?
Cu3A Cu6 Cu1 63.83(4) . . ?
Cu4A Cu6 Cu1 60.34(7) . . ?
Cu4A Cu6 Cu5 111.40(8) . . ?
Cu4A Cu6 Cu3A 83.61(7) . . ?
C24 P2 Cu6 116.47(15) . . ?
C24 P2 C26 103.0(2) . . ?
C24 P2 C62 102.3(2) . . ?
C26 P2 Cu6 119.34(16) . . ?
C26 P2 C62 102.5(2) . . ?
C62 P2 Cu6 111.04(15) . . ?
Cu1 Cu3 Cu4 53.67(8) . . ?
Cu1 Cu3 Cu6 63.06(5) . . ?
Cu1 Cu3 Cu2 97.20(7) . . ?
Cu4 Cu3 Cu6 50.20(8) . . ?
P3 Cu3 Cu1 161.70(9) . . ?
P3 Cu3 Cu4 132.08(12) . . ?
P3 Cu3 Cu6 135.12(7) . . ?
P3 Cu3 Cu2 81.69(7) . . ?
Cu2 Cu3 Cu4 51.78(8) . . ?
Cu2 Cu3 Cu6 92.13(7) . . ?
C77 Cu3 Cu1 86.64(14) . . ?
C77 Cu3 Cu4 121.76(17) . . ?
C77 Cu3 Cu6 75.48(14) . . ?
C77 Cu3 P3 99.54(15) . . ?
C77 Cu3 Cu2 163.75(14) . . ?
C5 Cu3 Cu1 61.67(13) . . ?
C5 Cu3 Cu4 90.14(17) . . ?
C5 Cu3 Cu6 48.09(14) . . ?
C5 Cu3 P3 129.25(16) . . ?
C5 Cu3 Cu2 139.58(17) . . ?
C5 Cu3 C77 31.79(17) . . ?
C97 Cu3 Cu1 54.14(13) . . ?
C97 Cu3 Cu4 49.33(14) . . ?
C97 Cu3 Cu6 96.14(14) . . ?
C97 Cu3 P3 113.77(15) . . ?
C97 Cu3 Cu2 52.68(13) . . ?
C97 Cu3 C77 137.87(19) . . ?
C97 Cu3 C5 115.68(19) . . ?
C66 P3 Cu3 109.25(15) . . ?
C66 P3 Cu3A 119.73(16) . . ?
C76 P3 Cu3 114.37(16) . . ?
C76 P3 C66 103.3(2) . . ?
C76 P3 Cu3A 116.54(15) . . ?
C55 P3 Cu3 121.49(16) . . ?
C55 P3 C66 102.8(2) . . ?
C55 P3 C76 103.7(2) . . ?
C55 P3 Cu3A 108.92(16) . . ?
Cu4 Cu2 Cu3 67.50(8) . . ?
Cu4 Cu2 C85 76.93(13) . . ?
Cu4 Cu2 C43 50.80(15) . . ?
Cu4 Cu2 C49 69.9(2) . . ?
N9 Cu2 Cu4 98.97(12) . . ?
N9 Cu2 Cu3 162.51(11) . . ?
N9 Cu2 C85 87.44(16) . . ?
N9 Cu2 C43 101.74(17) . . ?
N9 Cu2 C97 134.08(16) . . ?
N9 Cu2 C49 111.2(2) . . ?
N9 Cu2 Cu3A 155.17(11) . . ?
N9 Cu2 Cu4A 90.99(12) . . ?
N10 Cu2 Cu4 157.17(12) . . ?
N10 Cu2 Cu3 94.50(11) . . ?
N10 Cu2 N9 101.13(14) . . ?
N10 Cu2 C85 114.59(15) . . ?
N10 Cu2 C43 133.53(18) . . ?
N10 Cu2 C97 101.74(14) . . ?
N10 Cu2 C49 92.7(2) . . ?
N10 Cu2 Cu3A 94.81(11) . . ?
N10 Cu2 Cu4A 163.56(11) . . ?
C85 Cu2 Cu3 78.88(13) . . ?
C85 Cu2 C49 143.8(2) . . ?
C85 Cu2 Cu3A 68.54(13) . . ?
C85 Cu2 Cu4A 76.67(13) . . ?
C43 Cu2 Cu3 61.31(15) . . ?
C43 Cu2 C85 28.42(16) . . ?
C43 Cu2 C49 115.4(2) . . ?
C43 Cu2 Cu3A 53.90(15) . . ?
C43 Cu2 Cu4A 52.59(15) . . ?
C97 Cu2 Cu4 55.94(13) . . ?
C97 Cu2 Cu3 47.99(12) . . ?
C97 Cu2 C85 117.45(16) . . ?
C97 Cu2 C43 90.33(16) . . ?
C97 Cu2 C49 28.9(2) . . ?
C97 Cu2 Cu3A 58.92(12) . . ?
C97 Cu2 Cu4A 61.85(13) . . ?
C49 Cu2 Cu3 75.50(19) . . ?
Cu4A Cu2 Cu3A 77.81(7) . . ?
Cu6 Cu5 Cu1 64.35(2) . . ?
N8 Cu5 Cu1 95.36(10) . . ?
N8 Cu5 Cu6 147.41(11) . . ?
N8 Cu5 N7 105.73(14) . . ?
N7 Cu5 Cu1 158.69(11) . . ?
N7 Cu5 Cu6 95.31(11) . . ?
C5 Cu5 Cu1 60.33(13) . . ?
C5 Cu5 Cu6 53.80(14) . . ?
C5 Cu5 N8 139.30(16) . . ?
C5 Cu5 N7 103.27(16) . . ?
C4 N8 Cu5 121.9(3) . . ?
C12 N8 Cu5 120.4(3) . . ?
C12 N8 C4 117.2(4) . . ?
N8 C4 P1 114.1(3) . . ?
N8 C4 C6 122.2(4) . . ?
C6 C4 P1 123.7(3) . . ?
C4 C6 H6 120.4 . . ?
C94 C6 C4 119.3(4) . . ?
C94 C6 H6 120.4 . . ?
C98 C8 P1 117.3(4) . . ?
C98 C8 C25 119.1(4) . . ?
C25 C8 P1 123.5(4) . . ?
C12 C10 H10 120.8 . . ?
C94 C10 H10 120.8 . . ?
C94 C10 C12 118.4(4) . . ?
N8 C12 C10 123.7(4) . . ?
N8 C12 H12 118.1 . . ?
C10 C12 H12 118.1 . . ?
C16 N7 Cu5 118.7(3) . . ?
C16 N7 C62 117.4(4) . . ?
C62 N7 Cu5 120.8(3) . . ?
N7 C16 H16 118.3 . . ?
N7 C16 C18 123.5(5) . . ?
C18 C16 H16 118.3 . . ?
C16 C18 H18 120.8 . . ?
C22 C18 C16 118.4(5) . . ?
C22 C18 H18 120.8 . . ?
C22 C20 H20 120.1 . . ?
C22 C20 C62 119.9(5) . . ?
C62 C20 H20 120.1 . . ?
C18 C22 H22 120.4 . . ?
C20 C22 C18 119.2(5) . . ?
C20 C22 H22 120.4 . . ?
C28 C24 P2 124.0(4) . . ?
C28 C24 C30 118.6(4) . . ?
C30 C24 P2 117.4(3) . . ?
C2 C26 P2 123.9(5) . . ?
C2 C26 C17 117.9(5) . . ?
C17 C26 P2 118.1(4) . . ?
C24 C28 H28 119.7 . . ?
C24 C28 C34 120.5(5) . . ?
C34 C28 H28 119.7 . . ?
C24 C30 H30 119.6 . . ?
C32 C30 C24 120.7(5) . . ?
C32 C30 H30 119.6 . . ?
C30 C32 H32 120.0 . . ?
C30 C32 C71 120.1(5) . . ?
C71 C32 H32 120.0 . . ?
C28 C34 H34 119.9 . . ?
C71 C34 C28 120.2(5) . . ?
C71 C34 H34 119.9 . . ?
C40 N9 Cu2 119.7(3) . . ?
C40 N9 C48 117.2(4) . . ?
C48 N9 Cu2 122.7(3) . . ?
C44 C38 H38 119.9 . . ?
C44 C38 C15 120.1(5) . . ?
C15 C38 H38 119.9 . . ?
N9 C40 H40 118.5 . . ?
N9 C40 C42 123.0(5) . . ?
C42 C40 H40 118.5 . . ?
C40 C42 H42 120.4 . . ?
C52 C42 C40 119.3(5) . . ?
C52 C42 H42 120.4 . . ?
C38 C44 P4 122.8(4) . . ?
C38 C44 C50 119.4(5) . . ?
C50 C44 P4 117.7(4) . . ?
C48 C46 H46 120.1 . . ?
C48 C46 C52 119.8(5) . . ?
C52 C46 H46 120.1 . . ?
N9 C48 P4 115.1(3) . . ?
N9 C48 C46 122.0(4) . . ?
C46 C48 P4 122.9(4) . . ?
C44 C50 H50 120.2 . . ?
C54 C50 C44 119.6(6) . . ?
C54 C50 H50 120.2 . . ?
C42 C52 C46 118.7(5) . . ?
C42 C52 H52 120.7 . . ?
C46 C52 H52 120.7 . . ?
C50 C54 H54 119.6 . . ?
C63 C54 C50 120.8(5) . . ?
C63 C54 H54 119.6 . . ?
C60 C56 P4 124.5(4) . . ?
C60 C56 C33 119.0(5) . . ?
C33 C56 P4 116.5(5) . . ?
C60 C58 H58 119.9 . . ?
C65 C58 H58 119.9 . . ?
C65 C58 C60 120.2(7) . . ?
C56 C60 C58 120.1(6) . . ?
C56 C60 H60 119.9 . . ?
C58 C60 H60 119.9 . . ?
N7 C62 P2 114.0(3) . . ?
N7 C62 C20 121.6(5) . . ?
C20 C62 P2 124.4(4) . . ?
C66 N10 Cu2 123.0(3) . . ?
C68 N10 Cu2 118.5(3) . . ?
C68 N10 C66 117.5(4) . . ?
N10 C66 P3 114.5(3) . . ?
N10 C66 C72 122.4(4) . . ?
C72 C66 P3 123.1(4) . . ?
N10 C68 H68 118.6 . . ?
N10 C68 C70 122.8(5) . . ?
C70 C68 H68 118.6 . . ?
C68 C70 H70 120.3 . . ?
C86 C70 C68 119.5(5) . . ?
C86 C70 H70 120.3 . . ?
C66 C72 H72 120.6 . . ?
C66 C72 C86 118.7(5) . . ?
C86 C72 H72 120.6 . . ?
C76 C74 H74 119.8 . . ?
C76 C74 C80 120.4(5) . . ?
C80 C74 H74 119.8 . . ?
C74 C76 P3 123.0(4) . . ?
C78 C76 P3 118.5(4) . . ?
C78 C76 C74 118.3(5) . . ?
C76 C78 H78 119.5 . . ?
C76 C78 C82 120.9(6) . . ?
C82 C78 H78 119.5 . . ?
C74 C80 H80 119.7 . . ?
C84 C80 C74 120.7(6) . . ?
C84 C80 H80 119.7 . . ?
C78 C82 H82 119.9 . . ?
C84 C82 C78 120.3(6) . . ?
C84 C82 H82 119.9 . . ?
C80 C84 H84 120.3 . . ?
C82 C84 C80 119.4(5) . . ?
C82 C84 H84 120.3 . . ?
C70 C86 C72 119.1(5) . . ?
C70 C86 H86 120.4 . . ?
C72 C86 H86 120.4 . . ?
C90 C88 P1 117.8(4) . . ?
C92 C88 P1 123.7(4) . . ?
C92 C88 C90 118.3(5) . . ?
C88 C90 H90 119.7 . . ?
C96 C90 C88 120.6(5) . . ?
C96 C90 H90 119.7 . . ?
C88 C92 H92 119.8 . . ?
C53 C92 C88 120.4(5) . . ?
C53 C92 H92 119.8 . . ?
C6 C94 H94 120.4 . . ?
C10 C94 C6 119.1(4) . . ?
C10 C94 H94 120.4 . . ?
C90 C96 H96 119.8 . . ?
C51 C96 C90 120.3(5) . . ?
C51 C96 H96 119.8 . . ?
C8 C98 H98 119.5 . . ?
C8 C98 C29 121.0(5) . . ?
C29 C98 H98 119.5 . . ?
C13 C100 H100 120.5 . . ?
C13 C100 C29 119.0(5) . . ?
C29 C100 H100 120.5 . . ?
C8 C25 H25 120.3 . . ?
C8 C25 C13 119.3(5) . . ?
C13 C25 H25 120.3 . . ?
C96 C51 H51 120.0 . . ?
C96 C51 C53 120.1(6) . . ?
C53 C51 H51 120.0 . . ?
C100 C13 C25 121.0(5) . . ?
C100 C13 H13 119.5 . . ?
C25 C13 H13 119.5 . . ?
C92 C53 H53 119.9 . . ?
C51 C53 C92 120.1(5) . . ?
C51 C53 H53 119.9 . . ?
O1 Cl1 O4 99.5(3) . . ?
O1 Cl1 O6 101.8(6) . . ?
O1 Cl1 O8A 89.7(5) . . ?
O1 Cl1 O4A 105.6(4) . . ?
O6 Cl1 O4 93.4(7) . . ?
O8 Cl1 O1 137.3(5) . . ?
O8 Cl1 O4 108.2(5) . . ?
O8 Cl1 O6 108.2(7) . . ?
O4A Cl1 O8A 99.5(7) . . ?
O6A Cl1 O1 126.2(6) . . ?
O6A Cl1 O8A 105.3(8) . . ?
O6A Cl1 O4A 121.5(7) . . ?
C55 C27 H27 119.8 . . ?
C55 C27 C7 120.4(5) . . ?
C7 C27 H27 119.8 . . ?
C27 C55 P3 122.8(3) . . ?
C27 C55 C57 118.2(5) . . ?
C57 C55 P3 119.0(4) . . ?
C27 C7 H7 119.7 . . ?
C31 C7 C27 120.5(6) . . ?
C31 C7 H7 119.7 . . ?
C55 C57 H57 119.6 . . ?
C59 C57 C55 120.7(6) . . ?
C59 C57 H57 119.6 . . ?
C98 C29 H29 119.7 . . ?
C100 C29 C98 120.7(5) . . ?
C100 C29 H29 119.7 . . ?
C57 C59 H59 119.7 . . ?
C31 C59 C57 120.6(5) . . ?
C31 C59 H59 119.7 . . ?
C38 C15 H15 119.9 . . ?
C63 C15 C38 120.2(6) . . ?
C63 C15 H15 119.9 . . ?
C17 C61 H61 119.9 . . ?
C103 C61 H61 119.9 . . ?
C103 C61 C17 120.1(8) . . ?
C7 C31 C59 119.5(5) . . ?
C7 C31 H31 120.2 . . ?
C59 C31 H31 120.2 . . ?
C54 C63 C15 119.8(6) . . ?
C54 C63 H63 120.1 . . ?
C15 C63 H63 120.1 . . ?
C26 C2 H2 119.9 . . ?
C26 C2 C67 120.3(7) . . ?
C67 C2 H2 119.9 . . ?
C58 C65 H65 120.1 . . ?
C75 C65 C58 119.8(6) . . ?
C75 C65 H65 120.1 . . ?
C56 C33 H33 119.9 . . ?
C75 C33 C56 120.2(7) . . ?
C75 C33 H33 119.9 . . ?
C2 C67 H67 119.7 . . ?
C103 C67 C2 120.5(7) . . ?
C103 C67 H67 119.7 . . ?
C26 C17 C61 121.1(7) . . ?
C26 C17 H17 119.4 . . ?
C61 C17 H17 119.4 . . ?
C9 C69 C35 118.8(5) . . ?
C73 C69 C35 122.7(6) . . ?
C73 C69 C9 118.5(6) . . ?
C69 C35 H35A 108.8 . . ?
C69 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N1 C35 C69 113.9(4) . . ?
N1 C35 H35A 108.8 . . ?
N1 C35 H35B 108.8 . . ?
C32 C71 H71 120.1 . . ?
C34 C71 C32 119.8(5) . . ?
C34 C71 H71 120.1 . . ?
C69 C9 H9 119.1 . . ?
C19 C9 C69 121.7(7) . . ?
C19 C9 H9 119.1 . . ?
C69 C73 H73 120.2 . . ?
C69 C73 C11 119.6(7) . . ?
C11 C73 H73 120.2 . . ?
C19 C37 H37 119.8 . . ?
C19 C37 C11 120.3(7) . . ?
C11 C37 H37 119.8 . . ?
C65 C75 C33 120.6(7) . . ?
C65 C75 H75 119.7 . . ?
C33 C75 H75 119.7 . . ?
C9 C19 H19 120.2 . . ?
C37 C19 C9 119.5(8) . . ?
C37 C19 H19 120.2 . . ?
C39 N1 C35 112.4(4) . . ?
C39 N1 C79 112.2(4) . . ?
C79 N1 C35 110.8(4) . . ?
C39 C77 Cu3 127.1(3) . . ?
C39 C77 Cu3A 124.2(3) . . ?
C5 C77 Cu3 71.7(3) . . ?
C5 C77 C39 160.8(4) . . ?
C5 C77 Cu3A 75.0(3) . . ?
N1 C39 C77 114.0(4) . . ?
N1 C39 H39A 108.7 . . ?
N1 C39 H39B 108.7 . . ?
C77 C39 H39A 108.7 . . ?
C77 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
N1 C79 H79A 109.5 . . ?
N1 C79 H79B 109.5 . . ?
N1 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 N2 C41 111.9(4) . . ?
C81 N2 C89 111.0(4) . . ?
C89 N2 C41 109.0(4) . . ?
Cu6 C5 Cu1 75.46(16) . . ?
Cu6 C5 Cu3 81.12(16) . . ?
Cu6 C5 Cu3A 77.98(16) . . ?
Cu3 C5 Cu1 65.19(12) . . ?
Cu5 C5 Cu1 74.00(15) . . ?
Cu5 C5 Cu6 76.65(18) . . ?
Cu5 C5 Cu3 137.2(3) . . ?
Cu5 C5 Cu3A 146.3(3) . . ?
C77 C5 Cu1 123.9(3) . . ?
C77 C5 Cu6 137.8(3) . . ?
C77 C5 Cu3 76.5(3) . . ?
C77 C5 Cu5 141.2(4) . . ?
C77 C5 Cu3A 71.4(3) . . ?
Cu3A C5 Cu1 78.43(15) . . ?
N2 C81 H81A 109.1 . . ?
N2 C81 H81B 109.1 . . ?
N2 C81 C83 112.3(4) . . ?
H81A C81 H81B 107.9 . . ?
C83 C81 H81A 109.1 . . ?
C83 C81 H81B 109.1 . . ?
N2 C41 H41A 109.4 . . ?
N2 C41 H41B 109.4 . . ?
N2 C41 C85 111.0(4) . . ?
H41A C41 H41B 108.0 . . ?
C85 C41 H41A 109.4 . . ?
C85 C41 H41B 109.4 . . ?
C21 C83 C81 120.3(5) . . ?
C21 C83 C91 118.6(5) . . ?
C91 C83 C81 121.1(5) . . ?
C83 C21 H21 119.5 . . ?
C83 C21 C87 121.0(6) . . ?
C87 C21 H21 119.5 . . ?
C41 C85 Cu2 118.9(4) . . ?
C43 C85 Cu2 71.3(3) . . ?
C43 C85 C41 169.5(6) . . ?
Cu4 C43 Cu2 64.04(17) . . ?
Cu6 C43 Cu4 71.59(18) . . ?
Cu6 C43 Cu2 125.2(2) . . ?
Cu6 C43 Cu3A 74.16(19) . . ?
Cu6 C43 Cu4A 71.73(17) . . ?
C85 C43 Cu4 135.9(6) . . ?
C85 C43 Cu6 152.0(5) . . ?
C85 C43 Cu2 80.3(4) . . ?
C85 C43 Cu3A 108.4(4) . . ?
C85 C43 Cu4A 133.8(6) . . ?
Cu3A C43 Cu2 71.49(14) . . ?
Cu4A C43 Cu2 70.76(18) . . ?
Cu4A C43 Cu3A 95.74(18) . . ?
C21 C87 H87 120.0 . . ?
C45 C87 C21 120.0(6) . . ?
C45 C87 H87 120.0 . . ?
C73 C11 H11 119.9 . . ?
C37 C11 C73 120.3(8) . . ?
C37 C11 H11 119.9 . . ?
N2 C89 H89A 109.5 . . ?
N2 C89 H89B 109.5 . . ?
N2 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C45 H45 120.0 . . ?
C87 C45 C23 120.0(6) . . ?
C23 C45 H45 120.0 . . ?
C83 C91 H91 119.8 . . ?
C83 C91 C23 120.4(6) . . ?
C23 C91 H91 119.8 . . ?
C45 C23 C91 120.1(6) . . ?
C45 C23 H23 120.0 . . ?
C91 C23 H23 120.0 . . ?
O2 Cl4 O3 93.1(4) . . ?
O2 Cl4 O3A 117.4(7) . . ?
O2 Cl4 O5A 100.3(5) . . ?
O5 Cl4 O2 110.1(7) . . ?
O5 Cl4 O3 110.9(8) . . ?
O5 Cl4 O7 117.2(9) . . ?
O7 Cl4 O2 111.6(7) . . ?
O7 Cl4 O3 111.4(6) . . ?
O7A Cl4 O2 127.1(6) . . ?
O7A Cl4 O3A 107.6(8) . . ?
O7A Cl4 O5A 104.5(9) . . ?
O3A Cl4 O5A 92.1(7) . . ?
Cl2 C93 H93A 109.4 . . ?
Cl2 C93 H93B 109.4 . . ?
Cl3 C93 Cl2 111.2(5) . . ?
Cl3 C93 H93A 109.4 . . ?
Cl3 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
Cu1 C47 Cu6 78.60(16) . . ?
Cu4 C47 Cu1 69.35(16) . . ?
Cu4 C47 Cu6 65.86(15) . . ?
C95 C47 Cu1 114.4(7) . . ?
C95 C47 Cu4 147.9(6) . . ?
C95 C47 Cu6 145.5(6) . . ?
C95A C47 Cu1 137.5(6) . . ?
C95A C47 Cu6 116.9(5) . . ?
Cu4A C47 Cu1 81.39(19) . . ?
Cu4A C47 Cu6 72.82(17) . . ?
C47 C95 C3 175.3(10) . . ?
C95 C3 H3A 109.1 . . ?
C95 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N120 C3 C95 112.3(7) . . ?
N120 C3 H3A 109.1 . . ?
N120 C3 H3B 109.1 . . ?
Cu1 C97 Cu4 69.45(15) . . ?
Cu1 C97 Cu2 131.3(2) . . ?
Cu1 C97 Cu3A 77.32(14) . . ?
Cu4 C97 Cu2 67.79(15) . . ?
Cu3 C97 Cu1 75.09(15) . . ?
Cu3 C97 Cu4 85.33(18) . . ?
Cu3 C97 Cu2 79.33(16) . . ?
Cu2 C97 Cu3A 73.80(14) . . ?
C49 C97 Cu1 123.5(5) . . ?
C49 C97 Cu4 111.0(5) . . ?
C49 C97 Cu3 158.1(5) . . ?
C49 C97 Cu2 93.1(5) . . ?
C49A C97 Cu1 85.4(5) . . ?
C49A C97 Cu2 141.1(5) . . ?
C49A C97 Cu3A 109.6(5) . . ?
C97 C49 Cu2 58.0(4) . . ?
C97 C49 C99 175.0(9) . . ?
C99 C49 Cu2 126.1(7) . . ?
C49 C99 H99A 108.1 . . ?
C49 C99 H99B 108.1 . . ?
H99A C99 H99B 107.3 . . ?
N5 C99 C49 116.7(8) . . ?
N5 C99 H99A 108.1 . . ?
N5 C99 H99B 108.1 . . ?
H3AA C3A H3AB 107.9 . . ?
C95A C3A H3AA 109.1 . . ?
C95A C3A H3AB 109.1 . . ?
N6A C3A H3AA 109.1 . . ?
N6A C3A H3AB 109.1 . . ?
N6A C3A C95A 112.4(8) . . ?
C47 C95A C3A 171.0(9) . . ?
C61 C103 H103 119.9 . . ?
C67 C103 C61 120.1(6) . . ?
C67 C103 H103 119.9 . . ?
C97 C49A Cu1 64.7(4) . . ?
C97 C49A C99A 164.4(8) . . ?
C99A C49A Cu1 130.8(6) . . ?
C49A C99A H99C 108.4 . . ?
C49A C99A H99D 108.4 . . ?
H99C C99A H99D 107.4 . . ?
N5A C99A C49A 115.7(8) . . ?
N5A C99A H99C 108.4 . . ?
N5A C99A H99D 108.4 . . ?
C99 N5 C106 111.0(9) . . ?
C104 N5 C99 113.1(8) . . ?
C104 N5 C106 111.8(11) . . ?
C105 N5A C99A 111.0(9) . . ?
C113 N5A C99A 112.3(10) . . ?
C113 N5A C105 111.0(13) . . ?
N5 C106 H10A 109.3 . . ?
N5 C106 H10B 109.3 . . ?
N5 C106 C107 111.7(12) . . ?
H10A C106 H10B 107.9 . . ?
C107 C106 H10A 109.3 . . ?
C107 C106 H10B 109.3 . . ?
N5 C104 H10C 109.5 . . ?
N5 C104 H10D 109.5 . . ?
N5 C104 H10E 109.5 . . ?
H10C C104 H10D 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
N5A C105 H10F 109.5 . . ?
N5A C105 H10G 109.5 . . ?
N5A C105 H10H 109.5 . . ?
H10F C105 H10G 109.5 . . ?
H10F C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C107 C109 H109 120.6 . . ?
C110 C109 H109 120.6 . . ?
C110 C109 C107 119(3) . . ?
C109 C107 C106 121.2(14) . . ?
C108 C107 C106 122.4(13) . . ?
C108 C107 C109 116.4(13) . . ?
C107 C108 H108 119.3 . . ?
C107 C108 C112 121.3(13) . . ?
C112 C108 H108 119.3 . . ?
C109 C110 H110 116.8 . . ?
C111 C110 C109 126(5) . . ?
C111 C110 H110 116.8 . . ?
C108 C112 H112 120.2 . . ?
C111 C112 C108 119.6(12) . . ?
C111 C112 H112 120.2 . . ?
C110 C111 C112 117(3) . . ?
C110 C111 H111 121.5 . . ?
C112 C111 H111 121.5 . . ?
N5A C113 H11A 108.6 . . ?
N5A C113 H11B 108.6 . . ?
N5A C113 C1A 114.5(12) . . ?
H11A C113 H11B 107.6 . . ?
C1A C113 H11A 108.6 . . ?
C1A C113 H11B 108.6 . . ?
C1B C1A C113 120.2(12) . . ?
C1F C1A C113 122.6(10) . . ?
C1F C1A C1B 117.2(10) . . ?
C1A C1B H1B 118.9 . . ?
C1A C1B C1C 122(2) . . ?
C1C C1B H1B 118.9 . . ?
C1B C1C H1C 122.7 . . ?
C1D C1C C1B 115(3) . . ?
C1D C1C H1C 122.7 . . ?
C1C C1D H1D 118.2 . . ?
C1E C1D C1C 124(2) . . ?
C1E C1D H1D 118.2 . . ?
C1D C1E H1E 119.8 . . ?
C1D C1E C1F 120.4(10) . . ?
C1F C1E H1E 119.8 . . ?
C1A C1F C1E 121.8(10) . . ?
C1A C1F H1F 119.1 . . ?
C1E C1F H1F 119.1 . . ?
C36 N6A C3A 106.8(6) . . ?
C36 N6A C120 116.9(9) . . ?
C120 N6A C3A 109.4(7) . . ?
C115 C114 C1 117.8(12) . . ?
C115 C114 C119 119.3(12) . . ?
C119 C114 C1 122.9(10) . . ?
C114 C1 H1A 108.4 . . ?
C114 C1 H1G 108.4 . . ?
H1A C1 H1G 107.5 . . ?
N120 C1 C114 115.5(8) . . ?
N120 C1 H1A 108.4 . . ?
N120 C1 H1G 108.4 . . ?
C114 C115 H115 119.8 . . ?
C114 C115 C116 120.5(13) . . ?
C116 C115 H115 119.8 . . ?
C114 C119 H119 119.6 . . ?
C114 C119 C118 120.8(11) . . ?
C118 C119 H119 119.6 . . ?
C119 C118 H118 120.4 . . ?
C119 C118 C117 119.3(12) . . ?
C117 C118 H118 120.4 . . ?
C118 C117 H117 120.1 . . ?
C116 C117 C118 119.8(12) . . ?
C116 C117 H117 120.1 . . ?
C115 C116 H116 119.9 . . ?
C117 C116 C115 120.3(12) . . ?
C117 C116 H116 119.9 . . ?
C1G C14 C120 120.5(12) . . ?
C1J C14 C1G 117.1(13) . . ?
C1J C14 C120 122.4(12) . . ?
C14 C1G H1GA 119.2 . . ?
C1I C1G C14 121.6(15) . . ?
C1I C1G H1GA 119.2 . . ?
C1I C1H H1H 120.0 . . ?
C1K C1H H1H 120.0 . . ?
C1K C1H C1I 120.1(12) . . ?
C1G C1I H1I 120.0 . . ?
C1H C1I C1G 120.0(15) . . ?
C1H C1I H1I 120.0 . . ?
C14 C1J H1J 119.5 . . ?
C14 C1J C1K 121.1(13) . . ?
C1K C1J H1J 119.5 . . ?
C1H C1K C1J 120.1(12) . . ?
C1H C1K H1K 119.9 . . ?
C1J C1K H1K 119.9 . . ?
C1 N120 C3 110.1(7) . . ?
C36 N120 C3 114.2(7) . . ?
C36 N120 C1 109.7(7) . . ?
N6A C36 H36D 109.5 . . ?
N6A C36 H36E 109.5 . . ?
N6A C36 H36F 109.5 . . ?
N120 C36 H36A 109.5 . . ?
N120 C36 H36B 109.5 . . ?
N120 C36 H36C 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6A C120 C14 113.2(9) . . ?
N6A C120 H12A 108.9 . . ?
N6A C120 H12B 108.9 . . ?
C14 C120 H12A 108.9 . . ?
C14 C120 H12B 108.9 . . ?
H12A C120 H12B 107.8 . . ?
Cu6 Cu3A Cu1 60.06(5) . . ?
Cu6 Cu3A Cu2 91.81(7) . . ?
P3 Cu3A Cu1 140.03(8) . . ?
P3 Cu3A Cu6 156.87(9) . . ?
P3 Cu3A Cu2 80.89(7) . . ?
P3 Cu3A C43 113.83(15) . . ?
P3 Cu3A C97 101.73(13) . . ?
Cu2 Cu3A Cu1 85.50(5) . . ?
C77 Cu3A Cu1 80.28(14) . . ?
C77 Cu3A Cu6 81.21(15) . . ?
C77 Cu3A P3 110.15(17) . . ?
C77 Cu3A Cu2 165.78(15) . . ?
C77 Cu3A C5 33.64(18) . . ?
C77 Cu3A C43 124.2(2) . . ?
C77 Cu3A C97 119.74(17) . . ?
C5 Cu3A Cu1 55.29(13) . . ?
C5 Cu3A Cu6 50.77(14) . . ?
C5 Cu3A P3 143.76(18) . . ?
C5 Cu3A Cu2 134.48(17) . . ?
C5 Cu3A C43 97.1(2) . . ?
C5 Cu3A C97 100.30(17) . . ?
C43 Cu3A Cu1 87.14(14) . . ?
C43 Cu3A Cu6 46.53(13) . . ?
C43 Cu3A Cu2 54.61(15) . . ?
C43 Cu3A C97 82.84(19) . . ?
C97 Cu3A Cu1 45.07(10) . . ?
C97 Cu3A Cu6 88.81(11) . . ?
C97 Cu3A Cu2 47.28(10) . . ?
Cu1 Cu4A Cu2 91.21(6) . . ?
P4 Cu4A Cu1 140.35(16) . . ?
P4 Cu4A Cu6 155.08(16) . . ?
P4 Cu4A Cu2 85.40(11) . . ?
P4 Cu4A C43 115.9(2) . . ?
Cu6 Cu4A Cu1 64.56(7) . . ?
Cu6 Cu4A Cu2 96.80(7) . . ?
C43 Cu4A Cu1 94.23(16) . . ?
C43 Cu4A Cu6 49.08(16) . . ?
C43 Cu4A Cu2 56.65(14) . . ?
C47 Cu4A Cu1 51.73(16) . . ?
C47 Cu4A P4 130.14(18) . . ?
C47 Cu4A Cu6 58.84(15) . . ?
C47 Cu4A Cu2 140.83(17) . . ?
C47 Cu4A C43 107.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C4 N8 -38.0(4) . . . . ?
Cu1 P1 C4 C6 142.8(4) . . . . ?
Cu1 P1 C8 C98 -40.7(5) . . . . ?
Cu1 P1 C8 C25 136.1(4) . . . . ?
Cu1 P1 C88 C90 -29.9(4) . . . . ?
Cu1 P1 C88 C92 154.3(3) . . . . ?
Cu1 C97 C49 Cu2 146.1(5) . . . . ?
Cu1 C97 C49A C99A 174(3) . . . . ?
Cu1 C49A C99A N5A 136.7(8) . . . . ?
P1 C4 C6 C94 178.0(4) . . . . ?
P1 C8 C98 C29 178.9(5) . . . . ?
P1 C8 C25 C13 -178.2(5) . . . . ?
P1 C88 C90 C96 -174.5(4) . . . . ?
P1 C88 C92 C53 174.6(4) . . . . ?
Cu4 P4 C44 C38 -118.6(4) . . . . ?
Cu4 P4 C44 C50 61.3(4) . . . . ?
Cu4 P4 C48 N9 21.2(4) . . . . ?
Cu4 P4 C48 C46 -156.9(4) . . . . ?
Cu4 P4 C56 C60 -134.6(4) . . . . ?
Cu4 P4 C56 C33 45.8(5) . . . . ?
Cu4 C97 C49 Cu2 67.4(3) . . . . ?
P4 C44 C50 C54 177.6(4) . . . . ?
P4 C56 C60 C58 179.1(4) . . . . ?
P4 C56 C33 C75 179.6(5) . . . . ?
Cu6 P2 C24 C28 153.6(4) . . . . ?
Cu6 P2 C24 C30 -26.9(4) . . . . ?
Cu6 P2 C26 C2 137.7(4) . . . . ?
Cu6 P2 C26 C17 -46.9(6) . . . . ?
Cu6 P2 C62 N7 -39.9(3) . . . . ?
Cu6 P2 C62 C20 138.4(4) . . . . ?
P2 C24 C28 C34 177.4(4) . . . . ?
P2 C24 C30 C32 -177.5(4) . . . . ?
P2 C26 C2 C67 175.6(5) . . . . ?
P2 C26 C17 C61 -174.9(6) . . . . ?
Cu3 P3 C66 N10 40.2(3) . . . . ?
Cu3 P3 C66 C72 -141.0(4) . . . . ?
Cu3 P3 C76 C74 -126.7(4) . . . . ?
Cu3 P3 C76 C78 47.9(4) . . . . ?
Cu3 P3 C55 C27 -135.5(4) . . . . ?
Cu3 P3 C55 C57 45.9(4) . . . . ?
Cu3 C77 C39 N1 177.0(3) . . . . ?
Cu3 C77 C5 Cu1 47.0(3) . . . . ?
Cu3 C77 C5 Cu6 -59.9(4) . . . . ?
Cu3 C77 C5 Cu5 154.8(5) . . . . ?
Cu3 C97 C49 Cu2 -68.9(13) . . . . ?
P3 C66 C72 C86 -178.3(4) . . . . ?
P3 C76 C78 C82 -175.2(4) . . . . ?
P3 C55 C57 C59 178.1(4) . . . . ?
Cu2 N9 C40 C42 -173.8(4) . . . . ?
Cu2 N9 C48 P4 -4.5(5) . . . . ?
Cu2 N9 C48 C46 173.6(4) . . . . ?
Cu2 N10 C66 P3 -13.7(4) . . . . ?
Cu2 N10 C66 C72 167.6(3) . . . . ?
Cu2 N10 C68 C70 -168.7(4) . . . . ?
Cu2 C85 C43 Cu4 -35.4(5) . . . . ?
Cu2 C85 C43 Cu6 157.5(10) . . . . ?
Cu2 C85 C43 Cu3A 66.6(2) . . . . ?
Cu2 C85 C43 Cu4A -51.1(4) . . . . ?
Cu2 C97 C49A Cu1 163.1(7) . . . . ?
Cu2 C97 C49A C99A -22(4) . . . . ?
Cu2 C49 C99 N5 114.6(9) . . . . ?
Cu5 N8 C4 P1 10.2(5) . . . . ?
Cu5 N8 C4 C6 -170.5(4) . . . . ?
Cu5 N8 C12 C10 172.1(4) . . . . ?
Cu5 N7 C16 C18 159.2(4) . . . . ?
Cu5 N7 C62 P2 20.0(4) . . . . ?
Cu5 N7 C62 C20 -158.3(3) . . . . ?
N8 C4 C6 C94 -1.2(8) . . . . ?
C4 P1 C8 C98 83.3(4) . . . . ?
C4 P1 C8 C25 -99.8(5) . . . . ?
C4 P1 C88 C90 -153.9(4) . . . . ?
C4 P1 C88 C92 30.3(4) . . . . ?
C4 N8 C12 C10 0.0(7) . . . . ?
C4 C6 C94 C10 -0.5(8) . . . . ?
C8 P1 C4 N8 -163.6(4) . . . . ?
C8 P1 C4 C6 17.2(5) . . . . ?
C8 P1 C88 C90 98.3(4) . . . . ?
C8 P1 C88 C92 -77.4(4) . . . . ?
C8 C98 C29 C100 -1.3(10) . . . . ?
C8 C25 C13 C100 0.4(11) . . . . ?
C12 N8 C4 P1 -177.8(3) . . . . ?
C12 N8 C4 C6 1.4(7) . . . . ?
C12 C10 C94 C6 1.9(8) . . . . ?
N7 C16 C18 C22 -0.4(8) . . . . ?
C16 N7 C62 P2 -179.8(3) . . . . ?
C16 N7 C62 C20 1.9(6) . . . . ?
C16 C18 C22 C20 1.7(8) . . . . ?
C22 C20 C62 P2 -178.8(4) . . . . ?
C22 C20 C62 N7 -0.6(7) . . . . ?
C24 P2 C26 C2 -91.4(5) . . . . ?
C24 P2 C26 C17 84.0(5) . . . . ?
C24 P2 C62 N7 -164.8(3) . . . . ?
C24 P2 C62 C20 13.4(4) . . . . ?
C24 C28 C34 C71 0.2(8) . . . . ?
C24 C30 C32 C71 -0.2(9) . . . . ?
C26 P2 C24 C28 21.0(5) . . . . ?
C26 P2 C24 C30 -159.5(4) . . . . ?
C26 P2 C62 N7 88.6(3) . . . . ?
C26 P2 C62 C20 -93.1(4) . . . . ?
C26 C2 C67 C103 -0.4(10) . . . . ?
C28 C24 C30 C32 2.0(8) . . . . ?
C28 C34 C71 C32 1.7(8) . . . . ?
C30 C24 C28 C34 -2.1(7) . . . . ?
C30 C32 C71 C34 -1.7(9) . . . . ?
N9 C40 C42 C52 0.2(8) . . . . ?
C38 C44 C50 C54 -2.5(8) . . . . ?
C38 C15 C63 C54 -0.5(9) . . . . ?
C40 N9 C48 P4 -176.7(3) . . . . ?
C40 N9 C48 C46 1.4(7) . . . . ?
C40 C42 C52 C46 0.9(8) . . . . ?
C44 P4 C48 N9 -100.3(4) . . . . ?
C44 P4 C48 C46 81.6(5) . . . . ?
C44 P4 C56 C60 -4.9(5) . . . . ?
C44 P4 C56 C33 175.5(4) . . . . ?
C44 C38 C15 C63 -0.4(9) . . . . ?
C44 C50 C54 C63 1.7(9) . . . . ?
C48 P4 C44 C38 0.6(5) . . . . ?
C48 P4 C44 C50 -179.5(4) . . . . ?
C48 P4 C56 C60 103.5(4) . . . . ?
C48 P4 C56 C33 -76.2(4) . . . . ?
C48 N9 C40 C42 -1.3(7) . . . . ?
C48 C46 C52 C42 -0.8(8) . . . . ?
C50 C54 C63 C15 -0.2(9) . . . . ?
C52 C46 C48 P4 177.6(4) . . . . ?
C52 C46 C48 N9 -0.4(8) . . . . ?
C56 P4 C44 C38 106.7(5) . . . . ?
C56 P4 C44 C50 -73.4(4) . . . . ?
C56 P4 C48 N9 151.2(4) . . . . ?
C56 P4 C48 C46 -26.9(5) . . . . ?
C56 C33 C75 C65 1.5(10) . . . . ?
C58 C65 C75 C33 -1.6(11) . . . . ?
C60 C56 C33 C75 -0.1(8) . . . . ?
C60 C58 C65 C75 0.3(10) . . . . ?
C62 P2 C24 C28 -85.1(4) . . . . ?
C62 P2 C24 C30 94.4(4) . . . . ?
C62 P2 C26 C2 14.6(5) . . . . ?
C62 P2 C26 C17 -170.0(5) . . . . ?
C62 N7 C16 C18 -1.4(7) . . . . ?
C62 C20 C22 C18 -1.2(8) . . . . ?
N10 C66 C72 C86 0.3(7) . . . . ?
N10 C68 C70 C86 0.8(8) . . . . ?
C66 P3 C76 C74 114.7(4) . . . . ?
C66 P3 C76 C78 -70.8(4) . . . . ?
C66 P3 C55 C27 -13.1(4) . . . . ?
C66 P3 C55 C57 168.2(4) . . . . ?
C66 N10 C68 C70 0.0(6) . . . . ?
C66 C72 C86 C70 0.5(8) . . . . ?
C68 N10 C66 P3 178.1(3) . . . . ?
C68 N10 C66 C72 -0.6(6) . . . . ?
C68 C70 C86 C72 -1.1(8) . . . . ?
C74 C76 C78 C82 -0.4(7) . . . . ?
C74 C80 C84 C82 1.1(9) . . . . ?
C76 P3 C66 N10 162.4(3) . . . . ?
C76 P3 C66 C72 -18.9(4) . . . . ?
C76 P3 C55 C27 94.2(4) . . . . ?
C76 P3 C55 C57 -84.4(4) . . . . ?
C76 C74 C80 C84 -0.3(8) . . . . ?
C76 C78 C82 C84 1.2(8) . . . . ?
C78 C82 C84 C80 -1.6(8) . . . . ?
C80 C74 C76 P3 174.5(4) . . . . ?
C80 C74 C76 C78 -0.1(7) . . . . ?
C88 P1 C4 N8 87.9(4) . . . . ?
C88 P1 C4 C6 -91.3(5) . . . . ?
C88 P1 C8 C98 -169.2(4) . . . . ?
C88 P1 C8 C25 7.6(5) . . . . ?
C88 C90 C96 C51 -0.4(9) . . . . ?
C88 C92 C53 C51 -0.4(8) . . . . ?
C90 C88 C92 C53 -1.2(7) . . . . ?
C90 C96 C51 C53 -1.2(9) . . . . ?
C92 C88 C90 C96 1.5(7) . . . . ?
C94 C10 C12 N8 -1.7(8) . . . . ?
C96 C51 C53 C92 1.6(9) . . . . ?
C98 C8 C25 C13 -1.4(9) . . . . ?
C25 C8 C98 C29 1.9(9) . . . . ?
C13 C100 C29 C98 0.2(10) . . . . ?
C27 C55 C57 C59 -0.6(8) . . . . ?
C27 C7 C31 C59 -0.1(9) . . . . ?
C55 P3 C66 N10 -90.0(3) . . . . ?
C55 P3 C66 C72 88.7(4) . . . . ?
C55 P3 C76 C74 7.8(4) . . . . ?
C55 P3 C76 C78 -177.7(4) . . . . ?
C55 C27 C7 C31 0.2(8) . . . . ?
C55 C57 C59 C31 0.7(9) . . . . ?
C7 C27 C55 P3 -178.5(4) . . . . ?
C7 C27 C55 C57 0.2(7) . . . . ?
C57 C59 C31 C7 -0.4(9) . . . . ?
C29 C100 C13 C25 0.2(11) . . . . ?
C15 C38 C44 P4 -178.2(4) . . . . ?
C15 C38 C44 C50 1.9(8) . . . . ?
C2 C26 C17 C61 0.8(10) . . . . ?
C2 C67 C103 C61 -0.4(11) . . . . ?
C65 C58 C60 C56 1.1(9) . . . . ?
C33 C56 C60 C58 -1.2(8) . . . . ?
C17 C26 C2 C67 0.2(9) . . . . ?
C17 C61 C103 C67 1.3(12) . . . . ?
C69 C35 N1 C39 -61.6(6) . . . . ?
C69 C35 N1 C79 172.0(4) . . . . ?
C69 C9 C19 C37 2.1(9) . . . . ?
C69 C73 C11 C37 1.2(9) . . . . ?
C35 C69 C9 C19 177.7(5) . . . . ?
C35 C69 C73 C11 -179.3(5) . . . . ?
C35 N1 C39 C77 -65.7(5) . . . . ?
C9 C69 C35 N1 149.8(5) . . . . ?
C9 C69 C73 C11 -0.3(8) . . . . ?
C73 C69 C35 N1 -31.3(7) . . . . ?
C73 C69 C9 C19 -1.3(8) . . . . ?
C19 C37 C11 C73 -0.5(10) . . . . ?
C39 C77 C5 Cu1 -122.3(13) . . . . ?
C39 C77 C5 Cu6 130.8(12) . . . . ?
C39 C77 C5 Cu3 -169.3(14) . . . . ?
C39 C77 C5 Cu5 -14.5(17) . . . . ?
C39 C77 C5 Cu3A 176.5(14) . . . . ?
C79 N1 C39 C77 60.0(5) . . . . ?
N2 C81 C83 C21 -49.3(6) . . . . ?
N2 C81 C83 C91 131.8(5) . . . . ?
N2 C41 C85 Cu2 134.9(4) . . . . ?
N2 C41 C85 C43 -32(4) . . . . ?
C5 C77 C39 N1 -15.7(16) . . . . ?
C81 N2 C41 C85 -67.7(6) . . . . ?
C81 C83 C21 C87 -178.5(5) . . . . ?
C81 C83 C91 C23 179.2(5) . . . . ?
C41 N2 C81 C83 162.9(4) . . . . ?
C41 C85 C43 Cu4 132(3) . . . . ?
C41 C85 C43 Cu6 -35(4) . . . . ?
C41 C85 C43 Cu2 168(3) . . . . ?
C41 C85 C43 Cu3A -126(3) . . . . ?
C41 C85 C43 Cu4A 117(3) . . . . ?
C83 C21 C87 C45 -0.5(9) . . . . ?
C83 C91 C23 C45 -0.9(10) . . . . ?
C21 C83 C91 C23 0.2(8) . . . . ?
C21 C87 C45 C23 -0.1(10) . . . . ?
C87 C45 C23 C91 0.8(10) . . . . ?
C11 C37 C19 C9 -1.1(10) . . . . ?
C89 N2 C81 C83 -75.1(5) . . . . ?
C89 N2 C41 C85 169.1(5) . . . . ?
C91 C83 C21 C87 0.4(8) . . . . ?
C95 C3 N120 C1 171.2(9) . . . . ?
C95 C3 N120 C36 -64.9(10) . . . . ?
C97 C49A C99A N5A -37(4) . . . . ?
C49 C99 N5 C106 -67.2(13) . . . . ?
C49 C99 N5 C104 59.3(13) . . . . ?
C99 N5 C106 C107 -161.7(11) . . . . ?
C3A N6A C120 C14 172.2(9) . . . . ?
C95A C3A N6A C36 -63.4(9) . . . . ?
C95A C3A N6A C120 64.0(10) . . . . ?
C103 C61 C17 C26 -1.5(12) . . . . ?
C49A C99A N5A C105 -69.9(12) . . . . ?
C49A C99A N5A C113 55.1(14) . . . . ?
C99A N5A C113 C1A 162.0(11) . . . . ?
N5 C106 C107 C109 63.7(17) . . . . ?
N5 C106 C107 C108 -117.3(13) . . . . ?
N5A C113 C1A C1B -39.1(19) . . . . ?
N5A C113 C1A C1F 141.9(13) . . . . ?
C106 C107 C108 C112 -177.6(11) . . . . ?
C104 N5 C106 C107 71.0(15) . . . . ?
C105 N5A C113 C1A -73.1(15) . . . . ?
C109 C107 C108 C112 1.4(17) . . . . ?
C109 C110 C111 C112 -7(6) . . . . ?
C107 C109 C110 C111 7(7) . . . . ?
C107 C108 C112 C111 -0.8(17) . . . . ?
C108 C112 C111 C110 3(3) . . . . ?
C110 C109 C107 C106 175(3) . . . . ?
C110 C109 C107 C108 -4(3) . . . . ?
C113 C1A C1B C1C -178(2) . . . . ?
C113 C1A C1F C1E 174.1(11) . . . . ?
C1A C1B C1C C1D 3(4) . . . . ?
C1B C1A C1F C1E -4.9(15) . . . . ?
C1B C1C C1D C1E -3(4) . . . . ?
C1C C1D C1E C1F -1(3) . . . . ?
C1D C1E C1F C1A 4.8(16) . . . . ?
C1F C1A C1B C1C 1(2) . . . . ?
C114 C1 N120 C3 -71.0(11) . . . . ?
C114 C1 N120 C36 162.4(8) . . . . ?
C114 C115 C116 C117 1.6(18) . . . . ?
C114 C119 C118 C117 1.3(16) . . . . ?
C1 C114 C115 C116 179.5(10) . . . . ?
C1 C114 C119 C118 179.0(10) . . . . ?
C115 C114 C1 N120 -71.7(13) . . . . ?
C115 C114 C119 C118 -0.8(16) . . . . ?
C119 C114 C1 N120 108.5(11) . . . . ?
C119 C114 C115 C116 -0.6(17) . . . . ?
C119 C118 C117 C116 -0.3(17) . . . . ?
C118 C117 C116 C115 -1.1(17) . . . . ?
C14 C1G C1I C1H 0(3) . . . . ?
C14 C1J C1K C1H 2(3) . . . . ?
C1G C14 C1J C1K -2(3) . . . . ?
C1G C14 C120 N6A 117.9(17) . . . . ?
C1I C1H C1K C1J -1(3) . . . . ?
C1J C14 C1G C1I 1(3) . . . . ?
C1J C14 C120 N6A -64.1(17) . . . . ?
C1K C1H C1I C1G 0(3) . . . . ?
C36 N6A C120 C14 -66.3(11) . . . . ?
C120 C14 C1G C1I 179.2(18) . . . . ?
C120 C14 C1J C1K 179.8(14) . . . . ?
Cu3A P3 C66 N10 30.8(4) . . . . ?
Cu3A P3 C66 C72 -150.5(3) . . . . ?
Cu3A P3 C76 C74 -111.9(4) . . . . ?
Cu3A P3 C76 C78 62.7(4) . . . . ?
Cu3A P3 C55 C27 -141.1(4) . . . . ?
Cu3A P3 C55 C57 40.3(4) . . . . ?
Cu3A C77 C39 N1 160.2(3) . . . . ?
Cu3A C77 C5 Cu1 61.2(3) . . . . ?
Cu3A C77 C5 Cu6 -45.7(4) . . . . ?
Cu3A C77 C5 Cu5 169.0(5) . . . . ?
Cu3A C97 C49A Cu1 74.8(2) . . . . ?
Cu3A C97 C49A C99A -111(3) . . . . ?
Cu4A P4 C44 C38 -129.0(4) . . . . ?
Cu4A P4 C44 C50 50.9(4) . . . . ?
Cu4A P4 C48 N9 28.5(4) . . . . ?
Cu4A P4 C48 C46 -149.6(4) . . . . ?
Cu4A P4 C56 C60 -131.0(4) . . . . ?
Cu4A P4 C56 C33 49.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
