# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_cuacp2w18-3
_database_code_depnum_ccdc_archive 'CCDC 2400900'
loop_
_audit_author_name
_audit_author_address
'Ze-Xuan Liu'
;HeBei Normal University
China
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O62 P2 W18, C30 H26 Cu6 N18 O7.5, 3.5(H2 O)'
_chemical_formula_sum            'C30 H33 Cu6 N18 O73 P2 W18'
_chemical_formula_weight         5566.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30Cu6N18O71P2W18
_chemical_oxdiff_usercomment     CuAcP2W18
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   26.3262(2)
_cell_length_b                   27.4766(2)
_cell_length_c                   30.9255(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22370.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.2870
_cell_measurement_theta_min      3.2120
_shelx_estimated_absorpt_T_max   0.190
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    35.476
_exptl_absorpt_correction_T_max  0.375
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             19672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0116
0 1 0 0.0588
-1 2 0 0.0601
0 0 1 0.0453
0 0 -1 0.0608
-1 1 0 0.0604
1 0 2 0.0499
-1 0 -2 0.0691
2 -1 0 0.0153
-2 1 0 0.0613
0 1 2 0.0451
0 -1 -2 0.0439
1 2 1 0.0352

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0036 -1.0005 -0.0024 0.0069 -0.0461 -0.0312
0.0036 1.0005 0.0024 -0.0069 0.0461 0.0312
-0.9921 2.0048 0.0091 -0.0665 0.0730 0.0792
0.0037 -0.0014 1.0004 0.0209 -0.0231 0.0388
-0.0037 0.0014 -1.0004 -0.0209 0.0231 -0.0388
-0.9957 1.0043 0.0067 -0.0595 0.0269 0.0480
1.0069 -0.0066 1.9966 0.0945 -0.0271 0.0609
-1.0069 0.0066 -1.9966 -0.0945 0.0271 -0.0609
1.9951 -1.0081 -0.0110 0.1122 -0.0076 -0.0648
-1.9951 1.0081 0.0110 -0.1122 0.0076 0.0648
0.0111 0.9977 2.0033 0.0349 -0.0002 0.1089
-0.0111 -0.9977 -2.0033 -0.0349 0.0002 -0.1089
1.0104 1.9958 1.0010 0.0597 0.0883 0.0845

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40079
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.729
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -25.00   0.50    6.00    --  -90.00  79.00 -15.00   52
  2  ω    -51.00 -26.00   0.50    6.00    --  -90.00  45.00-159.00   50
  3  ω    -82.00 -33.00   0.50    6.00    --  -90.00 113.00  65.00   98
  4  ω   -154.00 -84.00   0.50    6.00    --  -90.00 -45.00  50.00  140
  5  ω   -112.00 -84.00   0.50    6.00    --  -90.00  79.00 -15.00   56
  6  ω   -118.00 -74.00   0.50    2.00    --  -49.19-125.00-180.00   88
  7  ω   -113.00 -79.00   0.50    2.00    --  -49.19-125.00   0.00   68
  8  ω    -21.00   4.00   0.50    2.00    --  -49.19  19.00  90.00   50
  9  ω    -14.00  17.00   0.50    2.00    --  -49.19  19.00 120.00   62
 10  ω     35.00  65.00   0.50    6.00    --  107.00 -57.00-180.00   60
 11  ω     55.00 105.00   0.50    6.00    --  107.00 -77.00   0.00  100
 12  ω     35.00  60.00   0.50    6.00    --  107.00 -57.00-120.00   50
 13  ω     37.00  63.00   0.50    6.00    --  107.00 -57.00   0.00   52
 14  ω     35.00  66.00   0.50    6.00    --  107.00 -57.00-150.00   62
 15  ω    108.00 169.00   0.50    6.00    --  107.00 113.00  65.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0527303000
_diffrn_orient_matrix_UB_12      -0.0071485000
_diffrn_orient_matrix_UB_13      0.0207038000
_diffrn_orient_matrix_UB_21      0.0193185000
_diffrn_orient_matrix_UB_22      0.0460700000
_diffrn_orient_matrix_UB_23      -0.0231479000
_diffrn_orient_matrix_UB_31      -0.0164968000
_diffrn_orient_matrix_UB_32      0.0311600000
_diffrn_orient_matrix_UB_33      0.0389268000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9258
_reflns_number_total             10007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    
'olex2.solve 1.5-ac5-024 (Bourhis et al., 2015)'
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10007
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+722.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu3B) \\sim Ueq, Uanis(Cu3A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O19A) \\sim Ueq, Uanis(O19B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cu3A(0.75) Cu3B(0.25) O19B(0.5) O19A(0.5) O2W(0.5) H2WA(0.25)
 H2WB(0.25) O1W(0.25) H1WA(0.25) H1WB(0.25) O4W(0.5) H4WA(0.5) H4WB(0.5)
 O5W(0.25) H5WA(0.25) H5WB(0.25)
5.a Riding coordinates:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O7W(H7WA,H7WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.43020(2) 0.54653(2) 0.68731(2) 0.03787(13) Uani 1 1 d . . . . .
W2 W 0.56361(3) 0.79254(2) 0.76305(2) 0.05705(18) Uani 1 1 d . . . . .
W3 W 0.43613(2) 0.76293(2) 0.64444(2) 0.04663(15) Uani 1 1 d . . . . .
W4 W 0.43028(2) 0.57584(2) 0.80593(2) 0.03997(13) Uani 1 1 d . . . . .
W5 W 0.36628(2) 0.64978(2) 0.66777(2) 0.04466(14) Uani 1 1 d . . . . .
W6 W 0.500000 0.55865(3) 0.58371(2) 0.04519(19) Uani 1 2 d S T P . .
W7 W 0.36644(2) 0.67971(2) 0.78594(2) 0.05147(16) Uani 1 1 d . . . . .
W8 W 0.43571(2) 0.66306(2) 0.56419(2) 0.04348(14) Uani 1 1 d . . . . .
W9 W 0.56400(3) 0.74160(2) 0.87401(2) 0.0633(2) Uani 1 1 d . . . . .
W10 W 0.500000 0.63731(2) 0.89440(2) 0.0461(2) Uani 1 2 d S T P . .
P1 P 0.500000 0.65172(12) 0.66329(11) 0.0329(7) Uani 1 2 d S T P . .
P2 P 0.500000 0.68321(12) 0.78813(10) 0.0365(8) Uani 1 2 d S T P . .
O1 O 0.500000 0.6765(4) 0.5382(3) 0.049(3) Uani 1 2 d S T P . .
O2 O 0.5484(3) 0.5466(3) 0.6280(2) 0.0428(17) Uani 1 1 d . . . . .
O3 O 0.500000 0.8252(4) 0.7660(3) 0.058(4) Uani 1 2 d S T P . .
O4 O 0.500000 0.5372(4) 0.7000(3) 0.042(2) Uani 1 2 d S T P . .
O5 O 0.4516(3) 0.6296(2) 0.6826(2) 0.0366(15) Uani 1 1 d . . . . .
O6 O 0.500000 0.5054(4) 0.5547(3) 0.054(3) Uani 1 2 d S T P . .
O7 O 0.3625(3) 0.6552(3) 0.7283(3) 0.051(2) Uani 1 1 d . . . . .
O8 O 0.4505(3) 0.6057(3) 0.8593(2) 0.0412(17) Uani 1 1 d . . . . .
O9 O 0.6035(6) 0.8409(3) 0.7651(3) 0.085(4) Uani 1 1 d . . . . .
O10 O 0.4401(3) 0.7239(3) 0.5929(2) 0.0455(18) Uani 1 1 d . . . . .
O11 O 0.3906(3) 0.6442(3) 0.6088(2) 0.0463(18) Uani 1 1 d . . . . .
O12 O 0.500000 0.7074(3) 0.6670(3) 0.039(2) Uani 1 2 d S T P . .
O13 O 0.6100(4) 0.7388(3) 0.7625(2) 0.054(2) Uani 1 1 d . . . . .
O14 O 0.3905(3) 0.7147(3) 0.6649(2) 0.0480(18) Uani 1 1 d . . . . .
O15 O 0.5579(4) 0.7860(3) 0.7019(3) 0.054(2) Uani 1 1 d . . . . .
O16 O 0.4079(3) 0.5233(3) 0.8282(2) 0.0493(19) Uani 1 1 d . . . . .
O17 O 0.3041(4) 0.6916(4) 0.7942(3) 0.069(3) Uani 1 1 d . . . . .
O18 O 0.500000 0.7661(4) 0.8935(3) 0.069(4) Uani 1 2 d S T P . .
O20 O 0.3694(3) 0.5804(3) 0.6725(2) 0.0448(17) Uani 1 1 d . . . . .
O21 O 0.4517(3) 0.6538(2) 0.7789(2) 0.0401(17) Uani 1 1 d . . . . .
O22 O 0.4489(3) 0.5953(3) 0.5532(2) 0.0466(18) Uani 1 1 d . . . . .
O23 O 0.500000 0.6395(3) 0.6135(3) 0.034(2) Uani 1 2 d S T P . .
O24 O 0.5506(4) 0.6844(3) 0.9089(2) 0.057(2) Uani 1 1 d . . . . .
O25 O 0.6086(4) 0.7030(3) 0.8412(3) 0.058(2) Uani 1 1 d . . . . .
O26 O 0.500000 0.6013(4) 0.9397(3) 0.054(3) Uani 1 2 d S T P . .
O27 O 0.5600(4) 0.7817(3) 0.8250(3) 0.064(3) Uani 1 1 d . . . . .
O28 O 0.3693(3) 0.6145(3) 0.8074(2) 0.0448(18) Uani 1 1 d . . . . .
O30 O 0.500000 0.5612(3) 0.7967(3) 0.041(2) Uani 1 2 d S T P . .
O31 O 0.3964(4) 0.8062(3) 0.6250(3) 0.063(2) Uani 1 1 d . . . . .
O32 O 0.500000 0.6957(3) 0.8386(3) 0.045(3) Uani 1 2 d S T P . .
O33 O 0.3037(4) 0.6568(3) 0.6547(3) 0.063(2) Uani 1 1 d . . . . .
O34 O 0.500000 0.7905(4) 0.6315(3) 0.054(3) Uani 1 2 d S T P . .
O35 O 0.4195(3) 0.5622(3) 0.7462(2) 0.0420(17) Uani 1 1 d . . . . .
O36 O 0.4078(3) 0.4876(3) 0.6890(2) 0.0461(18) Uani 1 1 d . . . . .
O38 O 0.500000 0.7317(3) 0.7641(3) 0.045(3) Uani 1 2 d S T P . .
O39 O 0.6037(5) 0.7725(4) 0.9077(3) 0.086(4) Uani 1 1 d . . . . .
O40 O 0.3957(4) 0.6753(3) 0.5218(3) 0.058(2) Uani 1 1 d . . . . .
Cu1 Cu 0.750000 0.94264(12) 0.750000 0.0551(7) Uani 1 2 d DS T P A .
Cu2 Cu 0.750000 0.750000 0.500000 0.0695(9) Uani 1 2 d S . P . .
Cu3A Cu 0.75046(9) 0.92737(12) 0.64092(8) 0.0449(6) Uani 0.75 1 d . U P A 1
Cu4 Cu 0.75058(6) 0.85335(8) 0.55574(7) 0.0638(6) Uani 1 1 d . . . . .
O29 O 0.7847(3) 0.9442(5) 0.6943(3) 0.074(3) Uani 1 1 d . . . . .
O37 O 0.7169(4) 0.9056(5) 0.5892(4) 0.088(4) Uani 1 1 d . . . . .
N1 N 0.6068(3) 0.9225(3) 0.6960(3) 0.0323(17) Uani 1 1 d . . . . .
N2 N 0.8157(3) 0.9049(5) 0.6154(4) 0.065(3) Uani 1 1 d . . . . .
N3 N 0.6848(3) 0.7864(4) 0.5083(3) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.6844(3) 0.9337(3) 0.7179(3) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.6847(3) 0.9247(4) 0.6741(4) 0.054(3) Uani 1 1 d . . . . .
N6 N 0.6066(3) 0.8112(3) 0.5167(3) 0.0358(18) Uani 1 1 d . . . . .
N7 N 0.8159(3) 0.8771(4) 0.5792(3) 0.050(3) Uani 1 1 d . . . . .
N8 N 0.8941(3) 0.8923(3) 0.5966(3) 0.039(2) Uani 1 1 d . . . . .
N9 N 0.6852(3) 0.8273(4) 0.5345(3) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.5263(4) 0.8516(4) 0.5347(3) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.544184 0.877344 0.546915 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9486(4) 0.8920(4) 0.5960(4) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6383(4) 0.9180(5) 0.6626(4) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.628082 0.910962 0.634496 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5517(3) 0.9208(3) 0.6960(3) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.8631(4) 0.8709(4) 0.5675(4) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.873715 0.854314 0.542940 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6374(4) 0.9330(4) 0.7303(4) 0.043(3) Uani 1 1 d . . . . .
H6 H 0.626231 0.938845 0.758407 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8632(4) 0.9127(6) 0.6262(4) 0.066(4) Uani 1 1 d . . . . .
H7 H 0.873851 0.929725 0.650597 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5521(4) 0.8125(4) 0.5163(3) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.6387(4) 0.8423(4) 0.5378(4) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.628615 0.870203 0.552476 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5262(4) 0.9380(4) 0.7322(4) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.544130 0.949371 0.756027 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6375(4) 0.7777(4) 0.4991(4) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.626486 0.751646 0.482475 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5255(4) 0.7749(4) 0.4969(3) 0.0302(19) Uani 1 1 d . . . . .
H12 H 0.543016 0.749491 0.483738 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5263(4) 0.9017(5) 0.6618(4) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.544033 0.888628 0.638572 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9740(4) 0.8910(4) 0.6360(3) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.955942 0.890332 0.661781 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9740(4) 0.8926(5) 0.5585(4) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.956320 0.892920 0.532447 0.054 Uiso 1 1 calc R U . . .
Cu3B Cu 0.7508(3) 0.9015(3) 0.6532(3) 0.0413(17) Uani 0.25 1 d . U P A 2
O19B O 0.7842(7) 0.7949(6) 0.5382(6) 0.049(4) Uani 0.5 1 d . U P B 2
O19A O 0.7844(6) 0.8096(6) 0.5150(6) 0.043(4) Uani 0.5 1 d . U P B 1
O2W O 0.7550(6) 1.0074(6) 0.6146(7) 0.062(5) Uani 0.5 1 d . . P . .
H2WA H 0.784077 1.015387 0.604957 0.093 Uiso 0.25 1 d R U P A .
H2WB H 0.741947 1.034057 0.623077 0.093 Uiso 0.25 1 d R U P . .
O1W O 0.750000 1.0270(8) 0.750000 0.073(8) Uani 0.5 2 d S T P . .
H1WA H 0.725520 1.045929 0.756160 0.110 Uiso 0.25 1 d DR U P A .
H1WB H 0.774720 1.045929 0.744550 0.110 Uiso 0.25 1 d DR U P . .
O7W O 0.7309(7) 1.0802(6) 0.6756(6) 0.144(6) Uani 1 1 d . U . . .
H7WA H 0.698847 1.083794 0.676121 0.216 Uiso 1 1 d R U . . .
H7WB H 0.742167 1.107154 0.666211 0.216 Uiso 1 1 d R U . . .
O4W O 0.8438(8) 0.9612(10) 0.4287(8) 0.100(9) Uani 0.5 1 d . . P . .
H4WA H 0.861444 0.936770 0.436338 0.150 Uiso 0.5 1 d R U P . .
H4WB H 0.837094 0.956040 0.402198 0.150 Uiso 0.5 1 d R U P . .
O5W O 0.8938(15) 1.000000 0.500000 0.113(12) Uani 0.5 2 d S TU P . .
H5WA H 0.923254 0.994940 0.510230 0.169 Uiso 0.25 1 d R U P . .
H5WB H 0.891564 0.980730 0.478570 0.169 Uiso 0.25 1 d R U P . .


_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
W1 O2 1.918(7) 12_655 ?
W1 O4 1.897(3) . ?
W1 O5 2.355(7) . ?
W1 O20 1.907(8) . ?
W1 O35 1.893(7) . ?
W1 O36 1.724(7) . ?
W2 O3 1.902(5) . ?
W2 O9 1.695(11) . ?
W2 O13 1.916(9) . ?
W2 O15 1.906(8) . ?
W2 O27 1.942(8) . ?
W2 O38 2.367(7) . ?
W3 O10 1.924(7) . ?
W3 O12 2.375(6) . ?
W3 O14 1.898(8) . ?
W3 O15 1.893(8) 12_655 ?
W3 O31 1.694(9) . ?
W3 O34 1.888(5) . ?
W4 O8 1.919(7) . ?
W4 O16 1.705(7) . ?
W4 O21 2.366(7) . ?
W4 O28 1.925(8) . ?
W4 O30 1.900(2) . ?
W4 O35 1.905(7) . ?
W5 O5 2.359(8) . ?
W5 O7 1.880(8) . ?
W5 O11 1.938(7) . ?
W5 O14 1.895(8) . ?
W5 O20 1.913(7) . ?
W5 O33 1.707(9) . ?
W6 O2 1.900(8) 12_655 ?
W6 O2 1.900(8) . ?
W6 O6 1.715(11) . ?
W6 O22 1.928(8) 12_655 ?
W6 O22 1.928(8) . ?
W6 O23 2.405(10) . ?
W7 O7 1.909(8) . ?
W7 O13 1.883(8) 12_655 ?
W7 O17 1.692(10) . ?
W7 O21 2.364(8) . ?
W7 O25 1.941(9) 12_655 ?
W7 O28 1.913(7) . ?
W8 O1 1.909(5) . ?
W8 O10 1.896(8) . ?
W8 O11 1.893(8) . ?
W8 O22 1.924(8) . ?
W8 O23 2.369(6) . ?
W8 O40 1.714(9) . ?
W9 O18 1.912(5) . ?
W9 O24 1.939(8) . ?
W9 O25 1.879(10) . ?
W9 O27 1.876(8) . ?
W9 O32 2.373(6) . ?
W9 O39 1.702(10) . ?
W10 O8 1.905(8) . ?
W10 O8 1.905(8) 12_655 ?
W10 O24 1.911(9) . ?
W10 O24 1.911(9) 12_655 ?
W10 O26 1.714(10) . ?
W10 O32 2.357(9) . ?
P1 O5 1.533(8) 12_655 ?
P1 O5 1.533(8) . ?
P1 O12 1.534(9) . ?
P1 O23 1.576(9) . ?
P2 O21 1.534(8) 12_655 ?
P2 O21 1.534(8) . ?
P2 O32 1.597(9) . ?
P2 O38 1.525(10) . ?
Cu1 O29 1.949(8) 7_646 ?
Cu1 O29 1.949(8) . ?
Cu1 N4 2.008(8) 7_646 ?
Cu1 N4 2.008(8) . ?
Cu1 O1W 2.32(2) . ?
Cu2 N3 2.004(9) 13_666 ?
Cu2 N3 2.004(9) . ?
Cu2 O19B 1.931(16) 13_666 ?
Cu2 O19B 1.931(16) . ?
Cu2 O19A 1.928(16) . ?
Cu2 O19A 1.928(16) 13_666 ?
Cu3A O29 1.937(8) . ?
Cu3A O37 1.924(10) . ?
Cu3A N2 1.988(9) . ?
Cu3A N5 2.015(10) . ?
Cu3A O2W 2.348(18) . ?
Cu4 O37 1.979(11) . ?
Cu4 N7 1.978(9) . ?
Cu4 N9 1.976(8) . ?
Cu4 O19B 1.911(17) . ?
Cu4 O19A 1.957(16) . ?
O29 Cu3B 1.946(11) . ?
O37 Cu3B 2.174(13) . ?
N1 C3 1.332(14) . ?
N1 C4 1.449(12) . ?
N1 C6 1.363(14) . ?
N2 N7 1.355(13) . ?
N2 C7 1.312(15) . ?
N2 Cu3B 2.070(13) . ?
N3 N9 1.386(13) . ?
N3 C11 1.297(13) . ?
N4 N5 1.375(13) . ?
N4 C6 1.297(13) . ?
N5 C3 1.285(14) . ?
N5 Cu3B 1.965(11) . ?
N6 C8 1.437(12) . ?
N6 C9 1.367(14) . ?
N6 C11 1.343(13) . ?
N7 C5 1.304(14) . ?
N8 C2 1.434(12) . ?
N8 C5 1.349(13) . ?
N8 C7 1.349(14) . ?
N9 C9 1.294(14) . ?
C1 C1 1.384(19) 12_655 ?
C1 H1 0.9300 . ?
C1 C8 1.393(14) . ?
C2 C14 1.406(14) . ?
C2 C15 1.339(16) . ?
C3 H3 0.9300 . ?
C4 C10 1.388(14) . ?
C4 C13 1.357(15) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C12 1.385(14) . ?
C9 H9 0.9300 . ?
C10 C10 1.38(2) 12_655 ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C12 1.340(19) 12_655 ?
C12 H12 0.9300 . ?
C13 C13 1.38(2) 12_655 ?
C13 H13 0.9300 . ?
C14 C14 1.368(19) 12_755 ?
C14 H14 0.9300 . ?
C15 C15 1.369(19) 12_755 ?
C15 H15 0.9300 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8502 . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8498 . ?
O7W H7WA 0.8498 . ?
O7W H7WB 0.8495 . ?
O4W H4WA 0.8497 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8500 . ?
O5W H5WA 0.8501 4_576 ?
O5W H5WB 0.8503 4_576 ?
O5W H5WB 0.8502 . ?

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
O2 W1 O5 82.5(3) 12_655 . ?
O4 W1 O2 85.0(4) . 12_655 ?
O4 W1 O5 84.9(4) . . ?
O4 W1 O20 158.2(4) . . ?
O20 W1 O2 91.0(3) . 12_655 ?
O20 W1 O5 73.3(3) . . ?
O35 W1 O2 164.5(3) . 12_655 ?
O35 W1 O4 88.6(4) . . ?
O35 W1 O5 82.8(3) . . ?
O35 W1 O20 89.8(3) . . ?
O36 W1 O2 97.5(3) . 12_655 ?
O36 W1 O4 101.5(4) . . ?
O36 W1 O5 173.6(3) . . ?
O36 W1 O20 100.3(4) . . ?
O36 W1 O35 97.7(3) . . ?
O3 W2 O13 157.7(4) . . ?
O3 W2 O15 91.3(4) . . ?
O3 W2 O27 89.0(5) . . ?
O3 W2 O38 73.1(3) . . ?
O9 W2 O3 100.0(5) . . ?
O9 W2 O13 102.1(5) . . ?
O9 W2 O15 99.2(4) . . ?
O9 W2 O27 96.5(4) . . ?
O9 W2 O38 172.7(5) . . ?
O13 W2 O27 85.5(4) . . ?
O13 W2 O38 84.6(3) . . ?
O15 W2 O13 88.2(3) . . ?
O15 W2 O27 164.0(3) . . ?
O15 W2 O38 83.7(3) . . ?
O27 W2 O38 81.0(4) . . ?
O10 W3 O12 81.1(3) . . ?
O14 W3 O10 85.5(3) . . ?
O14 W3 O12 84.4(3) . . ?
O15 W3 O10 163.7(3) 12_655 . ?
O15 W3 O12 83.2(3) 12_655 . ?
O15 W3 O14 88.5(4) 12_655 . ?
O31 W3 O10 97.5(4) . . ?
O31 W3 O12 172.8(4) . . ?
O31 W3 O14 102.6(4) . . ?
O31 W3 O15 98.6(4) . 12_655 ?
O31 W3 O34 101.1(5) . . ?
O34 W3 O10 89.9(4) . . ?
O34 W3 O12 71.9(3) . . ?
O34 W3 O14 156.3(4) . . ?
O34 W3 O15 89.5(4) . 12_655 ?
O8 W4 O21 81.4(3) . . ?
O8 W4 O28 88.6(3) . . ?
O16 W4 O8 96.4(3) . . ?
O16 W4 O21 172.4(3) . . ?
O16 W4 O28 99.7(4) . . ?
O16 W4 O30 102.5(4) . . ?
O16 W4 O35 99.9(3) . . ?
O28 W4 O21 73.0(3) . . ?
O30 W4 O8 87.3(4) . . ?
O30 W4 O21 84.7(4) . . ?
O30 W4 O28 157.7(4) . . ?
O30 W4 O35 87.5(4) . . ?
O35 W4 O8 163.6(3) . . ?
O35 W4 O21 82.6(3) . . ?
O35 W4 O28 90.4(3) . . ?
O7 W5 O5 82.9(3) . . ?
O7 W5 O11 163.7(4) . . ?
O7 W5 O14 89.5(3) . . ?
O7 W5 O20 90.3(3) . . ?
O11 W5 O5 81.3(3) . . ?
O14 W5 O5 84.9(3) . . ?
O14 W5 O11 85.4(3) . . ?
O14 W5 O20 157.9(3) . . ?
O20 W5 O5 73.1(3) . . ?
O20 W5 O11 88.8(3) . . ?
O33 W5 O5 172.6(4) . . ?
O33 W5 O7 100.1(4) . . ?
O33 W5 O11 96.1(4) . . ?
O33 W5 O14 101.9(4) . . ?
O33 W5 O20 99.9(4) . . ?
O2 W6 O2 84.2(5) 12_655 . ?
O2 W6 O22 155.8(3) 12_655 12_655 ?
O2 W6 O22 88.6(3) . 12_655 ?
O2 W6 O22 155.8(3) . . ?
O2 W6 O22 88.6(3) 12_655 . ?
O2 W6 O23 83.4(3) 12_655 . ?
O2 W6 O23 83.4(3) . . ?
O6 W6 O2 103.2(3) . 12_655 ?
O6 W6 O2 103.2(3) . . ?
O6 W6 O22 100.9(3) . 12_655 ?
O6 W6 O22 100.9(3) . . ?
O6 W6 O23 171.0(4) . . ?
O22 W6 O22 88.5(5) . 12_655 ?
O22 W6 O23 72.9(3) 12_655 . ?
O22 W6 O23 72.8(3) . . ?
O7 W7 O21 81.9(3) . . ?
O7 W7 O25 163.4(4) . 12_655 ?
O7 W7 O28 89.7(3) . . ?
O13 W7 O7 87.9(3) 12_655 . ?
O13 W7 O21 85.0(3) 12_655 . ?
O13 W7 O25 86.7(4) 12_655 12_655 ?
O13 W7 O28 158.2(4) 12_655 . ?
O17 W7 O7 99.0(4) . . ?
O17 W7 O13 102.1(4) . 12_655 ?
O17 W7 O21 172.9(4) . . ?
O17 W7 O25 97.5(4) . 12_655 ?
O17 W7 O28 99.6(4) . . ?
O25 W7 O21 81.9(3) 12_655 . ?
O28 W7 O21 73.3(3) . . ?
O28 W7 O25 89.5(3) . 12_655 ?
O1 W8 O22 87.3(4) . . ?
O1 W8 O23 72.0(3) . . ?
O10 W8 O1 88.4(4) . . ?
O10 W8 O22 157.6(3) . . ?
O10 W8 O23 84.0(3) . . ?
O11 W8 O1 156.3(3) . . ?
O11 W8 O10 86.5(3) . . ?
O11 W8 O22 88.7(3) . . ?
O11 W8 O23 84.5(3) . . ?
O22 W8 O23 73.8(3) . . ?
O40 W8 O1 100.7(4) . . ?
O40 W8 O10 102.8(4) . . ?
O40 W8 O11 103.0(4) . . ?
O40 W8 O22 99.5(4) . . ?
O40 W8 O23 170.0(4) . . ?
O18 W9 O24 87.1(4) . . ?
O18 W9 O32 73.0(3) . . ?
O24 W9 O32 72.4(3) . . ?
O25 W9 O18 156.9(4) . . ?
O25 W9 O24 87.5(4) . . ?
O25 W9 O32 84.0(3) . . ?
O27 W9 O18 89.9(5) . . ?
O27 W9 O24 156.3(4) . . ?
O27 W9 O25 86.0(4) . . ?
O27 W9 O32 84.2(4) . . ?
O39 W9 O18 99.9(5) . . ?
O39 W9 O24 100.1(4) . . ?
O39 W9 O25 103.2(5) . . ?
O39 W9 O27 103.6(4) . . ?
O39 W9 O32 169.6(4) . . ?
O8 W10 O8 86.4(4) 12_655 . ?
O8 W10 O24 88.0(4) . 12_655 ?
O8 W10 O24 156.9(3) 12_655 12_655 ?
O8 W10 O24 88.0(4) 12_655 . ?
O8 W10 O24 156.9(3) . . ?
O8 W10 O32 83.8(3) 12_655 . ?
O8 W10 O32 83.8(3) . . ?
O24 W10 O24 88.4(6) 12_655 . ?
O24 W10 O32 73.2(3) 12_655 . ?
O24 W10 O32 73.2(3) . . ?
O26 W10 O8 101.7(3) . . ?
O26 W10 O8 101.7(3) . 12_655 ?
O26 W10 O24 101.4(3) . 12_655 ?
O26 W10 O24 101.4(3) . . ?
O26 W10 O32 172.3(4) . . ?
O5 P1 O5 112.4(6) 12_655 . ?
O5 P1 O12 111.5(3) . . ?
O5 P1 O12 111.5(3) 12_655 . ?
O5 P1 O23 107.2(3) . . ?
O5 P1 O23 107.2(3) 12_655 . ?
O12 P1 O23 106.5(5) . . ?
O21 P2 O21 112.0(6) 12_655 . ?
O21 P2 O32 107.1(3) 12_655 . ?
O21 P2 O32 107.1(3) . . ?
O38 P2 O21 111.7(3) . 12_655 ?
O38 P2 O21 111.7(3) . . ?
O38 P2 O32 106.8(5) . . ?
W8 O1 W8 124.9(5) . 12_655 ?
W6 O2 W1 152.5(4) . 12_655 ?
W2 O3 W2 123.4(5) . 12_655 ?
W1 O4 W1 151.4(6) . 12_655 ?
W1 O5 W5 90.7(3) . . ?
P1 O5 W1 127.4(4) . . ?
P1 O5 W5 128.5(4) . . ?
W5 O7 W7 162.7(5) . . ?
W10 O8 W4 151.0(4) . . ?
W8 O10 W3 151.1(4) . . ?
W8 O11 W5 150.6(5) . . ?
W3 O12 W3 90.1(3) . 12_655 ?
P1 O12 W3 128.2(3) . . ?
P1 O12 W3 128.2(3) . 12_655 ?
W7 O13 W2 150.6(5) 12_655 . ?
W5 O14 W3 152.3(5) . . ?
W3 O15 W2 163.1(5) 12_655 . ?
W9 O18 W9 123.6(5) . 12_655 ?
W1 O20 W5 122.7(4) . . ?
W7 O21 W4 90.8(3) . . ?
P2 O21 W4 127.5(4) . . ?
P2 O21 W7 127.7(4) . . ?
W8 O22 W6 123.0(4) . . ?
W8 O23 W6 90.3(3) 12_655 . ?
W8 O23 W6 90.3(3) . . ?
W8 O23 W8 91.2(3) . 12_655 ?
P1 O23 W6 124.8(5) . . ?
P1 O23 W8 124.8(3) . . ?
P1 O23 W8 124.8(3) . 12_655 ?
W10 O24 W9 123.0(4) . . ?
W9 O25 W7 150.8(5) . 12_655 ?
W9 O27 W2 152.2(5) . . ?
W7 O28 W4 122.8(4) . . ?
W4 O30 W4 150.0(5) 12_655 . ?
W9 O32 W9 90.5(3) . 12_655 ?
W10 O32 W9 91.3(3) . . ?
W10 O32 W9 91.3(3) . 12_655 ?
P2 O32 W9 124.4(3) . 12_655 ?
P2 O32 W9 124.4(3) . . ?
P2 O32 W10 124.7(5) . . ?
W3 O34 W3 125.9(6) . 12_655 ?
W1 O35 W4 162.8(5) . . ?
W2 O38 W2 90.0(3) . 12_655 ?
P2 O38 W2 128.6(3) . . ?
P2 O38 W2 128.6(3) . 12_655 ?
O29 Cu1 O29 177.5(8) 7_646 . ?
O29 Cu1 N4 88.2(3) . . ?
O29 Cu1 N4 92.1(3) 7_646 . ?
O29 Cu1 N4 88.2(3) 7_646 7_646 ?
O29 Cu1 N4 92.1(3) . 7_646 ?
O29 Cu1 O1W 88.8(4) 7_646 . ?
O29 Cu1 O1W 88.8(4) . . ?
N4 Cu1 N4 165.9(6) . 7_646 ?
N4 Cu1 O1W 97.0(3) . . ?
N4 Cu1 O1W 97.0(3) 7_646 . ?
N3 Cu2 N3 180.0 13_666 . ?
O19B Cu2 N3 90.1(6) . . ?
O19B Cu2 N3 89.9(6) 13_666 . ?
O19B Cu2 O19B 180.0 13_666 . ?
O19A Cu2 N3 87.0(5) . . ?
O19A Cu2 N3 87.0(5) 13_666 13_666 ?
O19A Cu2 N3 93.0(5) 13_666 . ?
O19A Cu2 N3 93.0(5) . 13_666 ?
O19A Cu2 O19B 24.6(6) 13_666 13_666 ?
O19A Cu2 O19B 155.4(6) . 13_666 ?
O19A Cu2 O19A 180.0 13_666 . ?
O29 Cu3A N2 90.6(4) . . ?
O29 Cu3A N5 88.5(4) . . ?
O29 Cu3A O2W 92.8(6) . . ?
O37 Cu3A O29 175.6(6) . . ?
O37 Cu3A N2 88.3(4) . . ?
O37 Cu3A N5 91.0(4) . . ?
O37 Cu3A O2W 91.5(7) . . ?
N2 Cu3A N5 158.9(6) . . ?
N2 Cu3A O2W 96.3(6) . . ?
N5 Cu3A O2W 104.8(6) . . ?
N7 Cu4 O37 87.7(4) . . ?
N9 Cu4 O37 92.6(4) . . ?
N9 Cu4 N7 177.3(5) . . ?
O19B Cu4 O37 164.8(8) . . ?
O19B Cu4 N7 88.8(6) . . ?
O19B Cu4 N9 90.3(6) . . ?
O19A Cu4 O37 170.6(7) . . ?
O19A Cu4 N7 92.4(5) . . ?
O19A Cu4 N9 87.8(5) . . ?
Cu3A O29 Cu1 122.0(4) . . ?
Cu3B O29 Cu1 110.5(5) . . ?
Cu3A O37 Cu4 117.0(6) . . ?
Cu4 O37 Cu3B 104.7(6) . . ?
C3 N1 C4 128.3(9) . . ?
C3 N1 C6 104.8(9) . . ?
C6 N1 C4 126.7(8) . . ?
N7 N2 Cu3A 120.4(7) . . ?
N7 N2 Cu3B 116.4(8) . . ?
C7 N2 Cu3A 132.1(8) . . ?
C7 N2 N7 107.4(9) . . ?
C7 N2 Cu3B 130.5(9) . . ?
N9 N3 Cu2 118.3(6) . . ?
C11 N3 Cu2 134.5(8) . . ?
C11 N3 N9 106.5(9) . . ?
N5 N4 Cu1 120.3(6) . . ?
C6 N4 Cu1 132.5(8) . . ?
C6 N4 N5 107.2(8) . . ?
N4 N5 Cu3A 120.0(6) . . ?
N4 N5 Cu3B 112.8(7) . . ?
C3 N5 Cu3A 132.8(9) . . ?
C3 N5 N4 107.1(9) . . ?
C3 N5 Cu3B 134.7(9) . . ?
C9 N6 C8 127.5(9) . . ?
C11 N6 C8 128.2(9) . . ?
C11 N6 C9 104.2(8) . . ?
N2 N7 Cu4 119.0(7) . . ?
C5 N7 Cu4 133.1(7) . . ?
C5 N7 N2 107.8(8) . . ?
C5 N8 C2 126.5(9) . . ?
C5 N8 C7 105.6(9) . . ?
C7 N8 C2 127.9(9) . . ?
N3 N9 Cu4 119.6(6) . . ?
C9 N9 Cu4 133.0(8) . . ?
C9 N9 N3 107.2(8) . . ?
C1 C1 H1 120.4 12_655 . ?
C1 C1 C8 119.1(6) 12_655 . ?
C8 C1 H1 120.4 . . ?
C14 C2 N8 117.7(9) . . ?
C15 C2 N8 120.7(9) . . ?
C15 C2 C14 121.6(9) . . ?
N1 C3 H3 124.4 . . ?
N5 C3 N1 111.3(11) . . ?
N5 C3 H3 124.4 . . ?
C10 C4 N1 118.2(9) . . ?
C13 C4 N1 120.5(9) . . ?
C13 C4 C10 121.3(9) . . ?
N7 C5 N8 109.6(9) . . ?
N7 C5 H5 125.2 . . ?
N8 C5 H5 125.2 . . ?
N1 C6 H6 125.2 . . ?
N4 C6 N1 109.6(10) . . ?
N4 C6 H6 125.2 . . ?
N2 C7 N8 109.5(10) . . ?
N2 C7 H7 125.3 . . ?
N8 C7 H7 125.3 . . ?
C1 C8 N6 120.1(9) . . ?
C12 C8 N6 119.5(9) . . ?
C12 C8 C1 120.5(9) . . ?
N6 C9 H9 124.8 . . ?
N9 C9 N6 110.4(9) . . ?
N9 C9 H9 124.8 . . ?
C4 C10 H10 120.5 . . ?
C10 C10 C4 119.0(6) 12_655 . ?
C10 C10 H10 120.5 12_655 . ?
N3 C11 N6 111.5(10) . . ?
N3 C11 H11 124.2 . . ?
N6 C11 H11 124.2 . . ?
C8 C12 H12 119.8 . . ?
C12 C12 C8 120.4(6) 12_655 . ?
C12 C12 H12 119.8 12_655 . ?
C4 C13 C13 119.6(6) . 12_655 ?
C4 C13 H13 120.2 . . ?
C13 C13 H13 120.2 12_655 . ?
C2 C14 H14 120.8 . . ?
C14 C14 C2 118.4(6) 12_755 . ?
C14 C14 H14 120.8 12_755 . ?
C2 C15 C15 120.0(6) . 12_755 ?
C2 C15 H15 120.0 . . ?
C15 C15 H15 120.0 12_755 . ?
O29 Cu3B O37 138.8(7) . . ?
O29 Cu3B N2 88.0(5) . . ?
O29 Cu3B N5 89.7(5) . . ?
N2 Cu3B O37 79.9(5) . . ?
N5 Cu3B O37 85.4(5) . . ?
N5 Cu3B N2 154.6(8) . . ?
Cu4 O19B Cu2 119.7(9) . . ?
Cu2 O19A Cu4 117.6(8) . . ?
Cu3A O2W H2WA 114.1 . . ?
Cu3A O2W H2WB 132.7 . . ?
H2WA O2W H2WB 104.5 . . ?
Cu1 O1W H1WA 127.7 . . ?
Cu1 O1W H1WB 127.7 . . ?
H1WA O1W H1WB 104.5 . . ?
H7WA O7W H7WB 104.6 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WA 48.0 . 4_576 ?
H5WA O5W H5WB 82.7 . 4_576 ?
H5WA O5W H5WB 104.5 4_576 4_576 ?
H5WA O5W H5WB 104.5 . . ?
H5WB O5W H5WA 82.7 . 4_576 ?
H5WB O5W H5WB 172.2 . 4_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2W H2WA O4W 0.85 1.99 2.83(3) 167.6 4_576 yes
O2W H2WB O7W 0.85 2.08 2.82(3) 145.3 . yes
O7W H7WA O28 0.85 2.05 2.850(18) 157.5 3_656 yes
O5W H5WB O4W 0.85 2.06 2.78(3) 141.9 . yes

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
O1 W8 O10 W3 -130.6(10) . . . . ?
O1 W8 O11 W5 50.9(16) . . . . ?
O2 W1 O4 W1 31.6(12) 12_655 . . 12_655 ?
O2 W1 O35 W4 -61(2) 12_655 . . . ?
O2 W6 O2 W1 -28.9(11) 12_655 . . 12_655 ?
O4 W1 O35 W4 4.4(14) . . . . ?
O5 W1 O4 W1 -51.3(12) . . . 12_655 ?
O5 W1 O35 W4 -80.6(14) . . . . ?
O5 W5 O7 W7 83.8(17) . . . . ?
O5 W5 O14 W3 50.4(10) . . . . ?
O5 P1 O5 W1 -53.1(7) 12_655 . . . ?
O5 P1 O5 W5 178.09(10) 12_655 . . . ?
O5 P1 O12 W3 178.9(5) . . . 12_655 ?
O5 P1 O12 W3 -52.4(7) . . . . ?
O5 P1 O12 W3 -178.9(5) 12_655 . . . ?
O5 P1 O12 W3 52.4(7) 12_655 . . 12_655 ?
O5 P1 O23 W6 -60.5(3) . . . . ?
O5 P1 O23 W6 60.5(3) 12_655 . . . ?
O5 P1 O23 W8 -180.0(5) . . . 12_655 ?
O5 P1 O23 W8 -59.0(7) 12_655 . . 12_655 ?
O5 P1 O23 W8 180.0(5) 12_655 . . . ?
O5 P1 O23 W8 59.0(7) . . . . ?
O6 W6 O2 W1 -131.2(9) . . . 12_655 ?
O7 W5 O14 W3 133.3(10) . . . . ?
O10 W3 O14 W5 31.0(10) . . . . ?
O10 W3 O34 W3 -83.2(7) . . . 12_655 ?
O10 W8 O11 W5 -27.0(9) . . . . ?
O11 W5 O7 W7 70(2) . . . . ?
O11 W5 O14 W3 -31.3(10) . . . . ?
O11 W8 O10 W3 26.3(10) . . . . ?
O12 W3 O14 W5 -50.5(10) . . . . ?
O12 W3 O34 W3 -2.5(6) . . . 12_655 ?
O12 P1 O5 W1 -179.2(5) . . . . ?
O12 P1 O5 W5 52.0(6) . . . . ?
O12 P1 O23 W6 180.000(1) . . . . ?
O12 P1 O23 W8 60.5(5) . . . 12_655 ?
O12 P1 O23 W8 -60.5(5) . . . . ?
O14 W3 O34 W3 -4.6(15) . . . 12_655 ?
O14 W5 O7 W7 -1.1(17) . . . . ?
O15 W3 O14 W5 -133.8(10) 12_655 . . . ?
O15 W3 O34 W3 80.5(7) 12_655 . . 12_655 ?
O18 W9 O25 W7 54.8(16) . . . 12_655 ?
O18 W9 O27 W2 -130.3(14) . . . . ?
O20 W1 O4 W1 -48.5(19) . . . 12_655 ?
O20 W1 O35 W4 -153.8(14) . . . . ?
O20 W5 O7 W7 156.7(17) . . . . ?
O20 W5 O14 W3 43.9(15) . . . . ?
O21 P2 O21 W4 53.0(7) 12_655 . . . ?
O21 P2 O21 W7 -179.02(9) 12_655 . . . ?
O21 P2 O32 W9 -60.4(6) . . . 12_655 ?
O21 P2 O32 W9 179.2(5) 12_655 . . 12_655 ?
O21 P2 O32 W9 60.4(6) 12_655 . . . ?
O21 P2 O32 W9 -179.2(5) . . . . ?
O21 P2 O32 W10 60.2(3) . . . . ?
O21 P2 O32 W10 -60.2(3) 12_655 . . . ?
O21 P2 O38 W2 178.4(5) 12_655 . . 12_655 ?
O21 P2 O38 W2 -178.4(5) . . . . ?
O21 P2 O38 W2 -52.0(7) 12_655 . . . ?
O21 P2 O38 W2 52.0(7) . . . 12_655 ?
O22 W6 O2 W1 127.9(10) 12_655 . . 12_655 ?
O22 W6 O2 W1 44.5(15) . . . 12_655 ?
O22 W8 O10 W3 -51.6(16) . . . . ?
O22 W8 O11 W5 131.2(9) . . . . ?
O23 W6 O2 W1 55.0(9) . . . 12_655 ?
O23 W8 O10 W3 -58.5(10) . . . . ?
O23 W8 O11 W5 57.3(9) . . . . ?
O23 P1 O5 W1 64.5(6) . . . . ?
O23 P1 O5 W5 -64.3(6) . . . . ?
O23 P1 O12 W3 -64.4(5) . . . 12_655 ?
O23 P1 O12 W3 64.4(5) . . . . ?
O24 W9 O25 W7 131.4(10) . . . 12_655 ?
O24 W9 O27 W2 -48(2) . . . . ?
O25 W9 O27 W2 26.9(13) . . . . ?
O27 W9 O25 W7 -25.7(10) . . . 12_655 ?
O31 W3 O14 W5 127.7(10) . . . . ?
O31 W3 O34 W3 179.2(7) . . . 12_655 ?
O32 W9 O25 W7 58.8(10) . . . 12_655 ?
O32 W9 O27 W2 -57.4(13) . . . . ?
O32 P2 O21 W4 -64.2(6) . . . . ?
O32 P2 O21 W7 63.8(6) . . . . ?
O32 P2 O38 W2 64.8(5) . . . . ?
O32 P2 O38 W2 -64.8(5) . . . 12_655 ?
O33 W5 O7 W7 -103.1(17) . . . . ?
O33 W5 O14 W3 -126.6(10) . . . . ?
O34 W3 O14 W5 -48.5(16) . . . . ?
O35 W1 O4 W1 -134.3(12) . . . 12_655 ?
O36 W1 O4 W1 128.2(12) . . . 12_655 ?
O36 W1 O35 W4 105.8(14) . . . . ?
O38 P2 O21 W4 179.2(4) . . . . ?
O38 P2 O21 W7 -52.8(6) . . . . ?
O38 P2 O32 W9 -59.4(4) . . . . ?
O38 P2 O32 W9 59.4(5) . . . 12_655 ?
O38 P2 O32 W10 180.000(1) . . . . ?
O39 W9 O25 W7 -128.8(10) . . . 12_655 ?
O39 W9 O27 W2 129.5(14) . . . . ?
O40 W8 O10 W3 128.9(10) . . . . ?
O40 W8 O11 W5 -129.4(9) . . . . ?
Cu1 N4 N5 Cu3A -6.4(13) . . . . ?
Cu1 N4 N5 C3 176.7(9) . . . . ?
Cu1 N4 N5 Cu3B 18.4(12) . . . . ?
Cu1 N4 C6 N1 -176.1(7) . . . . ?
Cu2 N3 N9 Cu4 8.5(12) . . . . ?
Cu2 N3 N9 C9 -175.0(8) . . . . ?
Cu2 N3 C11 N6 171.7(9) . . . . ?
Cu3A N2 N7 Cu4 -6.6(16) . . . . ?
Cu3A N2 N7 C5 174.8(10) . . . . ?
Cu3A N2 C7 N8 -175.2(11) . . . . ?
Cu3A N5 C3 N1 -175.8(9) . . . . ?
Cu4 N7 C5 N8 -175.5(9) . . . . ?
Cu4 N9 C9 N6 179.2(9) . . . . ?
N1 C4 C10 C10 178.1(6) . . . 12_655 ?
N1 C4 C13 C13 -178.1(6) . . . 12_655 ?
N2 N7 C5 N8 2.8(15) . . . . ?
N3 N9 C9 N6 3.4(14) . . . . ?
N4 N5 C3 N1 0.6(16) . . . . ?
N5 N4 C6 N1 1.6(13) . . . . ?
N6 C8 C12 C12 178.7(6) . . . 12_655 ?
N7 N2 C7 N8 2.7(19) . . . . ?
N8 C2 C14 C14 -179.6(6) . . . 12_755 ?
N8 C2 C15 C15 179.6(7) . . . 12_755 ?
N9 N3 C11 N6 1.6(14) . . . . ?
C1 C1 C8 N6 -178.7(6) 12_655 . . . ?
C1 C1 C8 C12 2.2(11) 12_655 . . . ?
C1 C8 C12 C12 -2.2(11) . . . 12_655 ?
C2 N8 C5 N7 177.5(11) . . . . ?
C2 N8 C7 N2 -179.6(13) . . . . ?
C3 N1 C4 C10 -164.3(12) . . . . ?
C3 N1 C4 C13 17.3(17) . . . . ?
C3 N1 C6 N4 -1.3(13) . . . . ?
C4 N1 C3 N5 175.6(10) . . . . ?
C4 N1 C6 N4 -176.6(9) . . . . ?
C5 N8 C2 C14 -145.7(12) . . . . ?
C5 N8 C2 C15 34.1(18) . . . . ?
C5 N8 C7 N2 -1.0(18) . . . . ?
C6 N1 C3 N5 0.4(15) . . . . ?
C6 N1 C4 C10 9.9(15) . . . . ?
C6 N1 C4 C13 -168.5(11) . . . . ?
C6 N4 N5 Cu3A 175.6(8) . . . . ?
C6 N4 N5 C3 -1.4(14) . . . . ?
C6 N4 N5 Cu3B -159.6(8) . . . . ?
C7 N2 N7 Cu4 175.2(11) . . . . ?
C7 N2 N7 C5 -3.4(17) . . . . ?
C7 N8 C2 C14 32.6(19) . . . . ?
C7 N8 C2 C15 -147.6(14) . . . . ?
C7 N8 C5 N7 -1.1(16) . . . . ?
C8 N6 C9 N9 173.6(10) . . . . ?
C8 N6 C11 N3 -175.6(10) . . . . ?
C9 N6 C8 C1 7.8(16) . . . . ?
C9 N6 C8 C12 -173.1(10) . . . . ?
C9 N6 C11 N3 0.4(14) . . . . ?
C10 C4 C13 C13 3.6(13) . . . 12_655 ?
C11 N3 N9 Cu4 -179.6(9) . . . . ?
C11 N3 N9 C9 -3.1(14) . . . . ?
C11 N6 C8 C1 -177.1(11) . . . . ?
C11 N6 C8 C12 2.0(16) . . . . ?
C11 N6 C9 N9 -2.4(13) . . . . ?
C13 C4 C10 C10 -3.6(13) . . . 12_655 ?
C14 C2 C15 C15 -0.6(14) . . . 12_755 ?
C15 C2 C14 C14 0.6(14) . . . 12_755 ?
Cu3B N2 N7 Cu4 18.9(14) . . . . ?
Cu3B N2 N7 C5 -159.6(10) . . . . ?
Cu3B N2 C7 N8 154.4(11) . . . . ?
Cu3B N5 C3 N1 151.8(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.305 0.000 -0.036 2690.2 679.1 ?
2 -0.145 0.500 0.576 2690.2 679.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.128
_oxdiff_exptl_absorpt_empirical_full_min 0.500
####################################################################### 
# 
# 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_333_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2400908'
loop_
_audit_author_name
_audit_author_address
'Ze-Xuan Liu'
;HeBei Normal University
China
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H4 Cl1.5 Cu1.5 N3'
_chemical_formula_sum            'C5 H4 Cl1.50 Cu1.50 N3'
_chemical_formula_weight         254.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.0636(5)
_cell_length_b                   14.0476(10)
_cell_length_c                   8.8949(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.608(7)
_cell_angle_gamma                90
_cell_volume                     733.17(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    299.06(12)
_cell_measurement_theta_max      77.5170
_cell_measurement_theta_min      3.0910
_shelx_estimated_absorpt_T_max   0.332
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    10.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0039
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2371
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.123
_diffrn_reflns_theta_max         67.123
_diffrn_reflns_theta_min         5.139
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.06(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -56.00   0.50    0.99    --  -47.32-152.00  79.00   88
  2  ω    -72.00 -47.00   0.50    0.99    --  -47.32 122.00 -38.00   50
  3  ω     46.00  74.00   0.50    0.99    --   47.32-122.00-120.00   56
  4  ω     80.00 105.00   0.50    0.99    --   47.32-152.00  79.00   50
  5  ω   -119.00 -94.00   0.50    3.97    --  -91.75-122.00-120.00   50
  6  ω    -77.00 -52.00   0.50    3.97    --  -91.75 122.00 -38.00   50
  7  ω   -103.00 -57.00   0.50    3.97    --  -91.75-152.00  79.00   92
  8  ω     50.00 124.00   0.50    3.97    --  109.37-152.00  79.00  148
  9  ω    113.00 138.00   0.50    3.97    --  109.37 122.00 -38.00   50
 10  ω     43.00 101.00   0.50    3.97    --  109.37-122.00-120.00  116
 11  ω    -26.00  28.00   0.50    0.99    --  -47.32  19.00 -90.00  108
 12  ω    -26.00  28.00   0.50    0.99    --  -47.32  19.00 -30.00  108
 13  ω    -23.00   3.00   0.50    0.99    --   47.32 -19.00 150.00   52
 14  ω    -22.00  20.00   0.50    0.99    --   47.32 -19.00-180.00   84
 15  ω    -27.00  18.00   0.50    0.99    --   47.32 -19.00 -60.00   90
 16  ω   -161.00 -74.00   0.50    3.97    --  -91.75-125.00-150.00  174
 17  ω    -65.00 -20.00   0.50    3.97    --  -91.75  57.00-180.00   90
 18  ω    -60.00 -34.00   0.50    3.97    --  -91.75  57.00 120.00   52
 19  ω    -58.00 -21.00   0.50    3.97    --  -91.75  57.00 150.00   74
 20  ω     97.00 174.00   0.50    3.97    --  109.37  38.00  60.00  154
 21  ω     59.00  85.00   0.50    3.97    --  109.37 -99.00  60.00   52
 22  ω    153.00 178.00   0.50    3.97    --  109.37  38.00 -60.00   50
 23  ω     40.00 103.00   0.50    3.97    --  109.37 -99.00 -90.00  126
 24  ω     67.00 102.00   0.50    3.97    --  109.37 -99.00-120.00   70
 25  ω     37.00  62.00   0.50    3.97    --  109.37 -57.00   0.00   50
 26  ω     41.00  66.00   0.50    3.97    --  109.37 -57.00 -90.00   50
 27  ω     95.00 129.00   0.50    3.97    --  109.37  38.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0718641000
_diffrn_orient_matrix_UB_12      0.0202493000
_diffrn_orient_matrix_UB_13      -0.1513080000
_diffrn_orient_matrix_UB_21      0.0405255000
_diffrn_orient_matrix_UB_22      -0.1071412000
_diffrn_orient_matrix_UB_23      -0.0183319000
_diffrn_orient_matrix_UB_31      -0.2490260000
_diffrn_orient_matrix_UB_32      -0.0115878000
_diffrn_orient_matrix_UB_33      -0.0941852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2261
_reflns_number_total             2371
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.111a 64-bit (release 27-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+0.4719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8584(12)
 0.1416(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_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 0.01650(11) 0.62479(4) 0.47537(8) 0.0522(3) Uani 1 1 d . . . . .
Cu2 Cu -0.08425(19) 0.750000 0.15578(14) 0.0668(4) Uani 1 2 d S T P . .
Cl1 Cl -0.1438(3) 0.750000 0.58714(18) 0.0505(4) Uani 1 2 d S T P . .
Cl2 Cl -0.3962(3) 0.750000 -0.0156(2) 0.0603(5) Uani 1 2 d S T P . .
Cl3 Cl 0.2162(3) 0.750000 0.3347(2) 0.0601(5) Uani 1 2 d S T P . .
N1 N 0.5805(5) 0.5022(2) 0.7759(4) 0.0350(7) Uani 1 1 d . . . . .
N2 N 0.2499(5) 0.4546(2) 0.6350(4) 0.0396(7) Uani 1 1 d . . . . .
N3 N 0.2773(5) 0.5507(2) 0.6045(4) 0.0388(7) Uani 1 1 d . . . . .
C1 C 0.7953(6) 0.5009(2) 0.8893(4) 0.0340(8) Uani 1 1 d . . . . .
C2 C 1.0398(7) 0.4324(3) 1.1182(5) 0.0410(9) Uani 1 1 d . . . . .
H2 H 1.067397 0.387060 1.196935 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8335(7) 0.4338(3) 1.0074(4) 0.0409(9) Uani 1 1 d . . . . .
H3 H 0.720828 0.389782 1.012108 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4339(7) 0.4281(3) 0.7364(5) 0.0418(9) Uani 1 1 d . . . . .
H4 H 0.461182 0.366786 0.776289 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4746(7) 0.5766(3) 0.6890(4) 0.0393(9) Uani 1 1 d . . . . .
H5 H 0.535418 0.637431 0.690138 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3482(12) . ?
Cu1 Cl3 2.6248(15) . ?
Cu1 N2 2.004(3) 3_566 ?
Cu1 N3 1.997(3) . ?
Cu2 Cl2 2.109(2) . ?
Cu2 Cl3 2.095(2) . ?
N1 C1 1.432(5) . ?
N1 C4 1.356(5) . ?
N1 C5 1.361(5) . ?
N2 N3 1.394(5) . ?
N2 C4 1.300(5) . ?
N3 C5 1.294(5) . ?
C1 C2 1.385(5) 3_767 ?
C1 C3 1.387(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?

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
Cl1 Cu1 Cl3 89.42(4) . . ?
N2 Cu1 Cl1 104.82(11) 3_566 . ?
N2 Cu1 Cl3 123.43(11) 3_566 . ?
N3 Cu1 Cl1 119.95(11) . . ?
N3 Cu1 Cl3 103.30(11) . . ?
N3 Cu1 N2 114.52(14) . 3_566 ?
Cl3 Cu2 Cl2 177.08(9) . . ?
Cu1 Cl1 Cu1 97.01(7) . 4_575 ?
Cu1 Cl3 Cu1 84.15(6) . 4_575 ?
Cu2 Cl3 Cu1 86.84(6) . . ?
Cu2 Cl3 Cu1 86.84(6) . 4_575 ?
C4 N1 C1 126.4(3) . . ?
C4 N1 C5 104.9(3) . . ?
C5 N1 C1 128.6(3) . . ?
N3 N2 Cu1 124.3(2) . 3_566 ?
C4 N2 Cu1 128.7(3) . 3_566 ?
C4 N2 N3 106.8(3) . . ?
N2 N3 Cu1 120.0(2) . . ?
C5 N3 Cu1 132.0(3) . . ?
C5 N3 N2 107.3(3) . . ?
C2 C1 N1 119.8(3) 3_767 . ?
C2 C1 C3 120.8(4) 3_767 . ?
C3 C1 N1 119.4(3) . . ?
C1 C2 H2 120.3 3_767 . ?
C3 C2 C1 119.4(4) . 3_767 ?
C3 C2 H2 120.3 . . ?
C1 C3 H3 120.1 . . ?
C2 C3 C1 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
N1 C4 H4 124.7 . . ?
N2 C4 N1 110.6(3) . . ?
N2 C4 H4 124.7 . . ?
N1 C5 H5 124.8 . . ?
N3 C5 N1 110.4(4) . . ?
N3 C5 H5 124.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 N3 Cu1 12.7(4) 3_566 . . . ?
Cu1 N2 N3 C5 -175.5(3) 3_566 . . . ?
Cu1 N2 C4 N1 175.8(3) 3_566 . . . ?
Cu1 N3 C5 N1 169.9(3) . . . . ?
N1 C1 C3 C2 -179.5(4) . . . . ?
N2 N3 C5 N1 -0.4(5) . . . . ?
N3 N2 C4 N1 0.8(5) . . . . ?
C1 N1 C4 N2 176.9(3) . . . . ?
C1 N1 C5 N3 -177.0(4) . . . . ?
C1 C2 C3 C1 0.9(7) 3_767 . . . ?
C2 C1 C3 C2 -0.9(7) 3_767 . . . ?
C4 N1 C1 C2 157.8(4) . . . 3_767 ?
C4 N1 C1 C3 -23.6(6) . . . . ?
C4 N1 C5 N3 0.9(5) . . . . ?
C4 N2 N3 Cu1 -171.9(3) . . . . ?
C4 N2 N3 C5 -0.2(5) . . . . ?
C5 N1 C1 C2 -24.8(6) . . . 3_767 ?
C5 N1 C1 C3 153.8(4) . . . . ?
C5 N1 C4 N2 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.728
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8584(12) 3738 1355 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1416(12) 3767 1355 nmt 1.0003 -0.0003 -0.0008 -0.0013 -0.9997 -0.0023
-0.7367 0.0010 -0.9992

_twin_special_details            
;
Component 2 rotated by 179.9412° 
around [0.94 -0.00 -0.35] (reciprocal) or [1.00 0.00 0.00] (direct)
;
####################################################################### 
# 
# 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_222
_database_code_depnum_ccdc_archive 'CCDC 2400907'
loop_
_audit_author_name
_audit_author_address
'Ze-Xuan Liu'
;HeBei Normal University
China
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'O62 P2 W18, C40 H32 Cl2 Cu6 N24, C20 H16 Cu2 N12, 1.5(H4 O2)'
_chemical_formula_sum            'C60 H54 Cl2 Cu8 N36 O65 P2 W18'
_chemical_formula_weight         6269.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H48Cl1.9Cu7.8N36O65P2W18
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'
W W -0.8490 6.8722 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   14.6284(5)
_cell_length_b                   19.7049(6)
_cell_length_c                   21.7702(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.011(4)
_cell_angle_gamma                90
_cell_volume                     5933.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26417
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7480
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   0.230
_shelx_estimated_absorpt_T_min   0.163
_exptl_absorpt_coefficient_mu    18.943
_exptl_absorpt_correction_T_max  0.02973
_exptl_absorpt_correction_T_min  0.01390
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             5628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25920
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  -7.88   0.38    9.00    --   -5.31  94.00  28.00   74
  2  ω    -20.00  33.20   0.38    9.00    --    5.62 -94.00 -81.00  140
  3  ω    -12.00  19.92   0.38    9.00    --   -5.31 -99.00  90.00   84
  4  ω    -20.00  22.94   0.38    9.00    --   -5.31 -99.00 120.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123149000
_diffrn_orient_matrix_UB_12      0.0030969000
_diffrn_orient_matrix_UB_13      -0.0288098000
_diffrn_orient_matrix_UB_21      0.0318368000
_diffrn_orient_matrix_UB_22      0.0271168000
_diffrn_orient_matrix_UB_23      0.0141188000
_diffrn_orient_matrix_UB_31      0.0383011000
_diffrn_orient_matrix_UB_32      -0.0234569000
_diffrn_orient_matrix_UB_33      0.0125550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8670
_reflns_number_total             10411
_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 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    
'olex2.solve 1.5-ac6-018 (Bourhis et al., 2015)'
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         10411
_refine_ls_number_restraints     2763
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+43.5348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N17-C3
 1.4 with sigma of 0.01
 N19-C31
 2 with sigma of 0.01
 C30-C28
 2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C19 \\sim C39 \\sim C1 \\sim C4 \\sim C6 \\sim C8 \\sim C9 \\sim C35 \\sim C17
\\sim C33 \\sim C2 \\sim C37 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C20 \\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C36
\\sim C3 \\sim C25 \\sim C13 \\sim C27 \\sim C7 \\sim C29 \\sim C5 \\sim C11
\\sim C15 \\sim C21 \\sim C23 \\sim C31 \\sim C34 \\sim C38 \\sim C40 \\sim N1
\\sim N4 \\sim N6 \\sim N8 \\sim N10 \\sim N12 \\sim N14 \\sim N16 \\sim N18
\\sim N20 \\sim N21 \\sim N11 \\sim N23 \\sim N22 \\sim N24 \\sim N2 \\sim N3
\\sim N5 \\sim N7 \\sim N9 \\sim N13 \\sim N15 \\sim N17 \\sim N19: within 5A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 5A
Cl2: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.02 within
3.8A
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O39) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cu7B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Cu7A(0.475) Cu6A(0.5) Cu4(0.5) Cu6B(0.5) Cl2(0.5) N20(0.5)
 N21(0.5) C19(0.5) H19(0.5) N11(0.5) N23(0.5) C39(0.5) H39(0.5) N22(0.5)
 N24(0.5) C9(0.5) C35(0.5) H35(0.5) C17(0.5) H17(0.5) C33(0.5) C2(0.5) H2(0.5)
 C37(0.5) H37(0.5) C28(0.5) H28(0.5) C30(0.5) H30(0.5) Cu2(0.5) N5(0.5) N7(0.5)
 N9(0.5) N15(0.5) N17(0.5) N19(0.5) C3(0.5) C25(0.5) H25(0.5) C13(0.5) H13(0.5)
 C27(0.5) C7(0.5) H7(0.5) C29(0.5) H29(0.5) C5(0.5) H5(0.5) C15(0.5) H15(0.5)
 C23(0.5) H23(0.5) C31(0.5) H31(0.5) H1WA(0.5) H1WB(0.5) H2WA(0.5) H2WB(0.5)
 H3WA(0.5) H3WB(0.5) Cu7B(0.025) Cl3(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C39(H39), C1(H1), C4(H4), C6(H6), C35(H35), C17(H17), C2(H2),
 C37(H37), C12(H12), C14(H14), C16(H16), C18(H18), C22(H22), C24(H24), C26(H26),
  C28(H28), C30(H30), C32(H32), C36(H36), C25(H25), C13(H13), C7(H7), C29(H29),
 C5(H5), C11(H11), C15(H15), C21(H21), C23(H23), C31(H31), C38(H38), C40(H40)
5.c Fitted pentagon refined as free rotating group:
 N21(C19,N11,N23,C39)
5.d Fitted hexagon refined as free rotating group:
 C9(C35,C17,C33,C2,C37), C3(C25,C13,C27,C7,C29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.07720(3) 0.84274(2) 0.57421(2) 0.02664(10) Uani 1 1 d . . . . .
W2 W -0.06750(4) 0.750000 0.65822(3) 0.02805(13) Uani 1 2 d S T P . .
W3 W 0.18904(3) 0.57162(2) 0.71078(2) 0.02836(10) Uani 1 1 d . . . . .
W4 W 0.64612(3) 0.66446(2) 0.68701(2) 0.02787(10) Uani 1 1 d . . . . .
W5 W 0.42034(3) 0.57071(2) 0.67066(2) 0.02820(10) Uani 1 1 d . . . . .
W6 W 0.54234(3) 0.83505(2) 0.82076(2) 0.02724(10) Uani 1 1 d . . . . .
W7 W 0.53347(4) 0.750000 0.54940(3) 0.02745(13) Uani 1 2 d S T P . .
W8 W 0.30713(3) 0.65631(2) 0.53321(2) 0.02724(10) Uani 1 1 d . . . . .
W9 W 0.04458(3) 0.66392(2) 0.79510(2) 0.03116(11) Uani 1 1 d . . . . .
W10 W 0.31213(3) 0.66452(2) 0.86202(2) 0.02873(11) Uani 1 1 d . . . . .
P1 P 0.4291(2) 0.750000 0.67395(15) 0.0218(7) Uani 1 2 d S T P . .
P2 P 0.1871(2) 0.750000 0.71742(15) 0.0226(7) Uani 1 2 d S T P . .
O1 O 0.2707(6) 0.750000 0.7817(4) 0.027(2) Uani 1 2 d S T P . .
O2 O 0.0904(6) 0.750000 0.7346(4) 0.026(2) Uani 1 2 d S T P . .
O3 O 0.1793(5) 0.4876(4) 0.7264(3) 0.0351(16) Uani 1 1 d . . . . .
O4 O 0.7116(6) 0.750000 0.7061(4) 0.0236(19) Uani 1 2 d S T P . .
O5 O 0.0899(5) 0.6038(4) 0.7433(3) 0.0311(15) Uani 1 1 d . . . . .
O6 O 0.3741(5) 0.6850(3) 0.6442(3) 0.0293(15) Uani 1 1 d . . . . .
O7 O -0.1849(6) 0.750000 0.6081(5) 0.030(2) Uani 1 2 d S T P . .
O8 O 0.3625(5) 0.5753(3) 0.5780(3) 0.0287(15) Uani 1 1 d . . . . .
O10 O 0.5399(4) 0.6038(3) 0.6636(3) 0.0283(14) Uani 1 1 d . . . . .
O11 O 0.1745(5) 0.6705(4) 0.8489(3) 0.0291(15) Uani 1 1 d . . . . .
O12 O 0.1869(4) 0.6857(3) 0.6780(3) 0.0257(14) Uani 1 1 d . . . . .
O13 O 0.7403(5) 0.6088(4) 0.7045(3) 0.0330(16) Uani 1 1 d . . . . .
O14 O 0.2766(5) 0.6029(3) 0.7907(3) 0.0280(14) Uani 1 1 d . . . . .
O15 O 0.6142(5) 0.8877(4) 0.8785(3) 0.0343(16) Uani 1 1 d . . . . .
O16 O 0.6250(4) 0.6827(3) 0.5971(3) 0.0254(14) Uani 1 1 d . . . . .
O17 O 0.5563(7) 0.750000 0.4773(4) 0.033(2) Uani 1 2 d S T P . .
O18 O 0.2950(4) 0.5658(3) 0.6793(3) 0.0274(14) Uani 1 1 d . . . . .
O20 O 0.3299(6) 0.750000 0.9063(4) 0.028(2) Uani 1 2 d S T P . .
O21 O 0.4356(5) 0.6844(4) 0.5337(3) 0.0279(14) Uani 1 1 d . . . . .
O22 O 0.4576(6) 0.750000 0.7479(4) 0.028(2) Uani 1 2 d S T P . .
O23 O 0.1021(5) 0.9241(4) 0.6244(3) 0.0297(15) Uani 1 1 d . . . . .
O24 O 0.2753(6) 0.750000 0.5215(4) 0.027(2) Uani 1 2 d S T P . .
O25 O 0.4492(5) 0.4863(4) 0.6806(3) 0.0336(16) Uani 1 1 d . . . . .
O26 O -0.0143(4) 0.8147(3) 0.6145(3) 0.0254(14) Uani 1 1 d . . . . .
O27 O 0.5249(6) 0.750000 0.6559(4) 0.0249(19) Uani 1 2 d S T P . .
O28 O 0.1930(4) 0.8577(4) 0.5548(3) 0.0297(15) Uani 1 1 d . . . . .
O29 O -0.0050(5) 0.8707(4) 0.5027(3) 0.0299(15) Uani 1 1 d . . . . .
O30 O 0.6245(5) 0.8290(3) 0.7687(3) 0.0280(14) Uani 1 1 d . . . . .
O31 O 0.3398(5) 0.6119(4) 0.9273(3) 0.0353(16) Uani 1 1 d . . . . .
O32 O 0.0880(6) 0.750000 0.5546(4) 0.027(2) Uani 1 2 d S T P . .
O33 O 0.2677(5) 0.6261(4) 0.4546(3) 0.0353(16) Uani 1 1 d . . . . .
O34 O -0.0674(5) 0.6822(4) 0.7209(3) 0.0289(15) Uani 1 1 d . . . . .
O35 O -0.0042(5) 0.6089(4) 0.8368(3) 0.0395(17) Uani 1 1 d . . . . .
O36 O 0.4663(5) 0.6038(3) 0.7577(3) 0.0278(14) Uani 1 1 d . . . . .
O38 O 0.4357(4) 0.6718(4) 0.8526(3) 0.0278(15) Uani 1 1 d . . . . .
O39 O 0.0208(7) 0.750000 0.8295(5) 0.031(2) Uani 1 2 d S TU P . .
O40 O 0.5900(7) 0.750000 0.8604(5) 0.031(2) Uani 1 2 d S T P . .
Cu7A Cu 0.29515(17) 0.250000 0.78755(10) 0.0443(5) Uani 0.95 2 d S T P A 1
Cu6A Cu 0.2686(2) 0.39013(14) 0.69524(11) 0.0329(6) Uani 0.5 1 d . . P A 2
Cu4 Cu -0.1648(2) 0.62182(18) 0.08199(15) 0.0554(8) Uani 0.5 1 d . . P B -1
Cu5 Cu 0.30297(16) 0.250000 0.60380(10) 0.0525(6) Uani 1 2 d S T P . .
Cu6B Cu 0.3425(3) 0.38458(17) 0.69511(13) 0.0591(9) Uani 0.5 1 d . . P A 1
Cu3 Cu -0.10477(18) 0.750000 0.18361(11) 0.0564(6) Uani 1 2 d S T P . .
Cl2 Cl 0.1925(4) 0.2694(3) 0.6877(2) 0.0419(16) Uani 0.5 1 d . U P . .
N1 N 0.4100(7) 0.4227(5) 0.8885(4) 0.0401(17) Uani 1 1 d . U . . .
N4 N 0.0086(7) 0.5748(5) 0.2781(4) 0.0435(14) Uani 1 1 d . U . . .
N6 N 0.1937(6) 0.4239(5) 0.5029(4) 0.0391(14) Uani 1 1 d . U . . .
N8 N 0.3463(8) 0.3944(5) 0.7865(4) 0.0471(17) Uani 1 1 d . U . . .
N10 N 0.3480(7) 0.3385(5) 0.8254(4) 0.0441(17) Uani 1 1 d . U . . .
N12 N -0.0598(8) 0.6607(6) 0.2164(5) 0.0499(16) Uani 1 1 d . U . . .
N14 N 0.2583(7) 0.3391(5) 0.5657(4) 0.0426(16) Uani 1 1 d . U . . .
N16 N -0.0742(7) 0.6023(6) 0.1775(5) 0.0498(15) Uani 1 1 d . U . . .
N18 N 0.2567(7) 0.3945(5) 0.6036(4) 0.0470(16) Uani 1 1 d . U . . .
N20 N -0.2432(15) 0.4499(12) -0.0172(9) 0.0498(18) Uani 0.5 1 d . U P B -1
N21 N -0.4643(11) 0.2831(15) -0.2225(7) 0.052(2) Uani 0.5 1 d G U P B -1
C19 C -0.4765(12) 0.2116(14) -0.2270(8) 0.051(2) Uani 0.5 1 d G U P B -1
H19 H -0.443357 0.179447 -0.195002 0.061 Uiso 0.5 1 calc R U P B -1
N11 N -0.5471(16) 0.1966(10) -0.2879(11) 0.050(3) Uani 0.5 1 d G U P B -1
N23 N -0.5784(8) 0.2588(11) -0.3209(4) 0.047(2) Uani 0.5 1 d G U P B -1
C39 C -0.5272(17) 0.3123(10) -0.2805(12) 0.051(2) Uani 0.5 1 d G U P B -1
H39 H -0.533909 0.359330 -0.290514 0.061 Uiso 0.5 1 calc R U P B -1
N22 N -0.1903(15) 0.5381(12) 0.0398(10) 0.0525(19) Uani 0.5 1 d . U P B -1
N24 N -0.1429(15) 0.4782(12) 0.0744(10) 0.0512(16) Uani 0.5 1 d . U P B -1
C1 C 0.0436(8) 0.5539(7) 0.3929(5) 0.0425(15) Uani 1 1 d . U . . .
H1 H 0.004285 0.591701 0.394651 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1097(8) 0.4801(7) 0.3301(6) 0.0454(13) Uani 1 1 d . U . . .
H4 H 0.116563 0.468293 0.289514 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0894(8) 0.5175(6) 0.4481(5) 0.0412(15) Uani 1 1 d . U . . .
H6 H 0.083660 0.530775 0.488619 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0552(8) 0.5352(7) 0.3346(5) 0.0430(14) Uani 1 1 d . U . . .
C9 C -0.2953(11) 0.4047(8) -0.0735(6) 0.0520(18) Uani 0.5 1 d G U P B -1
C35 C -0.3069(11) 0.3359(8) -0.0641(6) 0.0525(17) Uani 0.5 1 d G U P B -1
H35 H -0.274993 0.315735 -0.023050 0.063 Uiso 0.5 1 calc R U P B -1
C17 C -0.3653(12) 0.2966(6) -0.1148(7) 0.0517(18) Uani 0.5 1 d G U P B -1
H17 H -0.373230 0.249545 -0.108342 0.062 Uiso 0.5 1 calc R U P B -1
C33 C -0.4120(11) 0.3261(8) -0.1748(6) 0.0512(19) Uani 0.5 1 d G U P B -1
C2 C -0.4003(11) 0.3949(8) -0.1842(6) 0.0509(18) Uani 0.5 1 d G U P B -1
H2 H -0.432259 0.415039 -0.225259 0.061 Uiso 0.5 1 calc R U P B -1
C37 C -0.3420(12) 0.4342(6) -0.1335(7) 0.0518(18) Uani 0.5 1 d G U P B -1
H37 H -0.334022 0.481229 -0.139968 0.062 Uiso 0.5 1 calc R U P B -1
C10 C 0.1445(8) 0.4608(6) 0.4442(5) 0.0413(15) Uani 1 1 d . U . . .
C12 C 0.1547(8) 0.4415(7) 0.3849(5) 0.0425(14) Uani 1 1 d . U . . .
H12 H 0.191814 0.402703 0.382192 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2158(8) 0.4443(7) 0.5634(5) 0.0450(17) Uani 1 1 d . U . . .
H14 H 0.204124 0.488563 0.576447 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3869(9) 0.3583(6) 0.8846(5) 0.046(2) Uani 1 1 d . U . . .
H16 H 0.397627 0.329415 0.921193 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2203(8) 0.3577(6) 0.5059(5) 0.0406(16) Uani 1 1 d . U . . .
H18 H 0.212244 0.329202 0.469307 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4553(9) 0.4625(6) 0.9463(5) 0.0412(19) Uani 1 1 d . U . . .
C22 C -0.0337(8) 0.5538(7) 0.2154(5) 0.0475(15) Uani 1 1 d . U . . .
H22 H -0.032999 0.508086 0.201558 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3805(9) 0.4439(7) 0.8263(5) 0.0468(19) Uani 1 1 d . U . . .
H24 H 0.384386 0.489540 0.813345 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0093(9) 0.6423(7) 0.2758(6) 0.0490(17) Uani 1 1 d . U . . .
H26 H 0.011739 0.672132 0.311929 0.059 Uiso 1 1 calc R U . . .
C28 C -0.2437(17) 0.5146(12) -0.0183(11) 0.0518(19) Uani 0.5 1 d D U P B -1
H28 H -0.276866 0.541756 -0.054815 0.062 Uiso 0.5 1 calc R U P B -1
C30 C -0.1803(17) 0.4340(12) 0.0344(11) 0.0511(17) Uani 0.5 1 d D U P B -1
H30 H -0.161193 0.387971 0.043022 0.061 Uiso 0.5 1 calc R U P B -1
C32 C 0.5158(9) 0.5145(6) 0.9430(5) 0.0445(19) Uani 1 1 d . U . . .
H32 H 0.527424 0.524117 0.903387 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4409(9) 0.4479(7) 1.0029(5) 0.0465(19) Uani 1 1 d . U . . .
H36 H 0.400160 0.411024 1.005040 0.056 Uiso 1 1 calc R U . . .
Cu2 Cu 0.1947(3) 0.6287(2) 0.20509(16) 0.0636(9) Uani 0.5 1 d . . P C -1
Cu1 Cu 0.29865(19) 0.750000 0.29793(13) 0.0899(11) Uani 1 2 d S T P . .
N2 N 0.3443(8) 0.6596(6) 0.3278(5) 0.0553(16) Uani 1 1 d . U . . .
N3 N 0.4040(7) 0.5735(6) 0.3888(5) 0.0502(16) Uani 1 1 d . U . . .
N5 N -0.1933(15) 0.2751(10) -0.2137(10) 0.0531(19) Uani 0.5 1 d . U P C -1
N7 N 0.1649(15) 0.5431(12) 0.1615(9) 0.0509(17) Uani 0.5 1 d . U P C -1
N9 N -0.0941(15) 0.3087(12) -0.1220(10) 0.0521(18) Uani 0.5 1 d . U P C -1
N13 N 0.3004(8) 0.5994(6) 0.2957(5) 0.0555(14) Uani 1 1 d . U . . .
N15 N 0.2144(15) 0.4845(12) 0.1811(10) 0.0520(17) Uani 0.5 1 d . U P C -1
N17 N 0.1190(14) 0.4619(10) 0.0941(8) 0.0509(18) Uani 0.5 1 d D U P C -1
N19 N -0.1534(16) 0.2210(8) -0.1793(11) 0.055(2) Uani 0.5 1 d D U P C -1
C3 C 0.0664(11) 0.4256(7) 0.0387(6) 0.0515(19) Uani 0.5 1 d DG U P C -1
C25 C 0.0723(11) 0.3552(8) 0.0412(6) 0.0523(19) Uani 0.5 1 d G U P C -1
H25 H 0.113354 0.333375 0.079059 0.063 Uiso 0.5 1 calc R U P C -1
C13 C 0.0182(12) 0.3168(6) -0.0117(7) 0.0533(18) Uani 0.5 1 d G U P C -1
H13 H 0.022276 0.268689 -0.009994 0.064 Uiso 0.5 1 calc R U P C -1
C27 C -0.0418(11) 0.3488(8) -0.0671(6) 0.0527(18) Uani 0.5 1 d G U P C -1
C7 C -0.0478(11) 0.4192(8) -0.0695(6) 0.0526(17) Uani 0.5 1 d G U P C -1
H7 H -0.088783 0.441051 -0.107397 0.063 Uiso 0.5 1 calc R U P C -1
C29 C 0.0064(12) 0.4576(6) -0.0166(7) 0.0521(17) Uani 0.5 1 d G U P C -1
H29 H 0.002294 0.505738 -0.018344 0.063 Uiso 0.5 1 calc R U P C -1
C5 C 0.0989(18) 0.5258(14) 0.1070(12) 0.0514(17) Uani 0.5 1 d . U P C -1
H5 H 0.046868 0.553060 0.081485 0.062 Uiso 0.5 1 calc R U P C -1
C11 C 0.3359(9) 0.5501(8) 0.3332(6) 0.0540(16) Uani 1 1 d . U . . .
H11 H 0.318143 0.503911 0.324214 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0903(15) 0.2385(16) -0.1233(10) 0.054(2) Uani 0.5 1 d . U P C -1
H15 H -0.050707 0.209358 -0.090635 0.065 Uiso 0.5 1 calc R U P C -1
C21 C 0.4034(9) 0.6404(8) 0.3836(6) 0.055(2) Uani 1 1 d . U . . .
H21 H 0.441064 0.670356 0.416256 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1950(18) 0.4462(15) 0.1494(12) 0.0515(19) Uani 0.5 1 d . U P C -1
H23 H 0.225937 0.403105 0.156496 0.062 Uiso 0.5 1 calc R U P C -1
C31 C -0.1528(19) 0.3227(8) -0.1763(13) 0.0533(19) Uani 0.5 1 d D U P C -1
H31 H -0.166740 0.368656 -0.189329 0.064 Uiso 0.5 1 calc R U P C -1
C34 C 0.4544(8) 0.5363(7) 0.4438(6) 0.0497(17) Uani 1 1 d . U . . .
C38 C 0.5433(8) 0.5585(8) 0.4855(6) 0.054(2) Uani 1 1 d . U . . .
H38 H 0.572208 0.598926 0.476875 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4111(9) 0.4808(7) 0.4593(6) 0.0504(15) Uani 1 1 d . U . . .
H40 H 0.348286 0.468222 0.431947 0.060 Uiso 1 1 calc R U . . .
O1W O 0.5425(9) 0.750000 0.9943(5) 0.053(3) Uani 1 2 d S T P . .
H1WA H 0.527502 0.766270 0.955160 0.079 Uiso 0.5 1 d R U P . .
H1WB H 0.601182 0.764250 1.013710 0.079 Uiso 0.5 1 d R U P . .
O2W O 0.0363(14) 0.750000 0.4017(7) 0.090(6) Uani 1 2 d S T P . .
H2WA H 0.049790 0.756730 0.443164 0.135 Uiso 0.5 1 d R U P . .
H2WB H -0.023840 0.762280 0.384844 0.135 Uiso 0.5 1 d R U P . .
O3W O -0.1683(8) 0.750000 0.8403(6) 0.064(4) Uani 1 2 d S T P . .
H3WA H -0.108913 0.764520 0.851611 0.096 Uiso 0.5 1 d R U P . .
H3WB H -0.192243 0.759730 0.799141 0.096 Uiso 0.5 1 d R U P . .
Cu7B Cu 0.351(3) 0.250000 0.7762(16) 0.030(7) Uani 0.05 2 d S TU P A 2
Cl3 Cl -0.2044(6) 0.7696(4) 0.0795(4) 0.080(3) Uani 0.5 1 d . . P . .


_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
W1 O12 2.374(6) 4_575 ?
W1 O23 1.907(7) . ?
W1 O26 1.905(6) . ?
W1 O28 1.899(6) . ?
W1 O29 1.719(6) . ?
W1 O32 1.895(2) . ?
W2 O2 2.365(8) . ?
W2 O7 1.709(9) . ?
W2 O26 1.903(6) 4_575 ?
W2 O26 1.903(6) . ?
W2 O34 1.909(6) 4_575 ?
W2 O34 1.909(6) . ?
W3 O3 1.705(7) . ?
W3 O5 1.918(7) . ?
W3 O12 2.355(7) . ?
W3 O14 1.896(6) . ?
W3 O18 1.892(6) . ?
W3 O23 1.899(6) 4_575 ?
W4 O4 1.916(4) . ?
W4 O10 1.894(6) . ?
W4 O13 1.705(7) . ?
W4 O16 1.913(6) . ?
W4 O27 2.379(6) . ?
W4 O30 1.910(7) 4_575 ?
W5 O6 2.368(7) . ?
W5 O8 1.919(6) . ?
W5 O10 1.919(6) . ?
W5 O18 1.905(6) . ?
W5 O25 1.712(7) . ?
W5 O36 1.907(6) . ?
W6 O15 1.703(7) . ?
W6 O22 2.362(6) . ?
W6 O30 1.904(7) . ?
W6 O36 1.892(6) 4_575 ?
W6 O38 1.907(6) 4_575 ?
W6 O40 1.910(4) . ?
W7 O16 1.929(7) 4_575 ?
W7 O16 1.929(6) . ?
W7 O17 1.708(9) . ?
W7 O21 1.876(7) 4_575 ?
W7 O21 1.876(7) . ?
W7 O27 2.362(9) . ?
W8 O6 2.362(7) . ?
W8 O8 1.908(7) . ?
W8 O21 1.955(6) . ?
W8 O24 1.901(2) . ?
W8 O28 1.896(6) 4_575 ?
W8 O33 1.723(7) . ?
W9 O2 2.374(6) . ?
W9 O5 1.898(7) . ?
W9 O11 1.885(6) . ?
W9 O34 1.923(6) . ?
W9 O35 1.712(7) . ?
W9 O39 1.931(5) . ?
W10 O1 2.360(6) . ?
W10 O11 1.942(6) . ?
W10 O14 1.906(6) . ?
W10 O20 1.916(4) . ?
W10 O31 1.698(7) . ?
W10 O38 1.889(6) . ?
P1 O6 1.538(7) . ?
P1 O6 1.538(7) 4_575 ?
P1 O22 1.526(9) . ?
P1 O27 1.575(9) . ?
P2 O1 1.529(9) . ?
P2 O2 1.577(9) . ?
P2 O12 1.529(7) . ?
P2 O12 1.529(7) 4_575 ?
Cu7A Cu3 3.048(4) 3_566 ?
Cu7A Cl2 2.236(5) 4_565 ?
Cu7A Cl2 2.236(5) . ?
Cu7A N10 1.975(10) . ?
Cu7A N10 1.975(10) 4_565 ?
Cu6A Cl2 2.609(6) . ?
Cu6A N8 1.944(9) . ?
Cu6A N18 1.948(10) . ?
Cu4 N16 2.105(10) . ?
Cu4 N22 1.87(2) . ?
Cu5 N14 1.960(10) . ?
Cu5 N14 1.960(10) 4_565 ?
Cu6B N8 1.982(10) . ?
Cu6B N18 1.989(10) . ?
Cu3 N12 1.932(11) . ?
Cu3 N12 1.932(11) 4_575 ?
Cu3 Cl3 2.293(8) . ?
Cu3 Cl3 2.293(8) 4_575 ?
Cl2 Cl2 0.765(10) 4_565 ?
Cl2 Cu7B 2.51(3) . ?
N1 C16 1.309(15) . ?
N1 C20 1.447(14) . ?
N1 C24 1.346(14) . ?
N4 C8 1.429(16) . ?
N4 C22 1.366(14) . ?
N4 C26 1.354(17) . ?
N6 C10 1.442(15) . ?
N6 C14 1.312(14) . ?
N6 C18 1.357(16) . ?
N8 N10 1.384(13) . ?
N8 C24 1.292(15) . ?
N10 C16 1.288(14) . ?
N10 Cu7B 2.05(2) . ?
N12 N16 1.404(15) . ?
N12 C26 1.313(16) . ?
N14 N18 1.373(14) . ?
N14 C18 1.291(14) . ?
N16 C22 1.276(17) . ?
N18 C14 1.321(16) . ?
N20 C9 1.51(2) . ?
N20 C28 1.27(3) . ?
N20 C30 1.24(3) . ?
N21 C19 1.4200 . ?
N21 C39 1.4200 . ?
N21 C33 1.364(18) . ?
C19 H19 0.9500 . ?
C19 N11 1.4200 . ?
N11 N23 1.4200 . ?
N23 C39 1.4200 . ?
C39 H39 0.9500 . ?
N22 N24 1.45(3) . ?
N22 C28 1.33(3) . ?
N24 C30 1.23(3) . ?
C1 H1 0.9500 . ?
C1 C6 1.372(16) . ?
C1 C8 1.383(15) . ?
C4 H4 0.9500 . ?
C4 C8 1.369(17) . ?
C4 C12 1.386(17) . ?
C6 H6 0.9500 . ?
C6 C10 1.396(17) . ?
C9 C35 1.3900 . ?
C9 C37 1.3900 . ?
C35 H35 0.9500 . ?
C35 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C33 1.3900 . ?
C33 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C37 1.3900 . ?
C37 H37 0.9500 . ?
C10 C12 1.401(15) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C20 C32 1.371(17) . ?
C20 C36 1.348(16) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C32 C36 1.362(16) 3_667 ?
C36 H36 0.9500 . ?
Cu2 N7 1.91(2) . ?
Cu2 N13 2.151(11) . ?
Cu1 N2 1.940(12) . ?
Cu1 N2 1.939(12) 4_575 ?
N2 N13 1.418(15) . ?
N2 C21 1.297(17) . ?
N3 C11 1.372(15) . ?
N3 C21 1.323(18) . ?
N3 C34 1.392(17) . ?
N5 N19 1.32(2) . ?
N5 C31 1.26(3) . ?
N7 N15 1.36(3) . ?
N7 C5 1.31(3) . ?
N9 C27 1.43(2) . ?
N9 C15 1.38(5) . ?
N9 C31 1.25(3) . ?
N13 C11 1.267(18) . ?
N15 C23 1.00(3) . ?
N17 C3 1.397(10) . ?
N17 C5 1.34(3) . ?
N17 C23 1.38(3) . ?
N19 C15 1.31(3) . ?
C3 C25 1.3900 . ?
C3 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C27 1.3900 . ?
C27 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C29 1.3900 . ?
C29 H29 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C34 C38 1.392(16) . ?
C34 C40 1.361(19) . ?
C38 H38 0.9500 . ?
C38 C40 1.401(19) 3_666 ?
C40 H40 0.9500 . ?
O1W H1WA 0.8697 4_575 ?
O1W H1WA 0.8698 . ?
O1W H1WB 0.8701 4_575 ?
O1W H1WB 0.8701 . ?
O2W H2WA 0.8701 4_575 ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8700 . ?
O2W H2WB 0.8700 4_575 ?
O3W H3WA 0.8702 . ?
O3W H3WA 0.8702 4_575 ?
O3W H3WB 0.8700 . ?
O3W H3WB 0.8700 4_575 ?
Cl3 Cl3 0.774(16) 4_575 ?

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
O23 W1 O12 73.1(2) . 4_575 ?
O26 W1 O12 81.4(2) . 4_575 ?
O26 W1 O23 90.6(3) . . ?
O28 W1 O12 82.8(2) . 4_575 ?
O28 W1 O23 88.8(3) . . ?
O28 W1 O26 163.6(3) . . ?
O29 W1 O12 174.1(3) . 4_575 ?
O29 W1 O23 101.3(3) . . ?
O29 W1 O26 97.0(3) . . ?
O29 W1 O28 99.2(3) . . ?
O29 W1 O32 101.0(4) . . ?
O32 W1 O12 84.6(3) . 4_575 ?
O32 W1 O23 157.7(3) . . ?
O32 W1 O26 87.0(3) . . ?
O32 W1 O28 87.3(3) . . ?
O7 W2 O2 175.5(4) . . ?
O7 W2 O26 99.8(3) . . ?
O7 W2 O26 99.8(3) . 4_575 ?
O7 W2 O34 102.9(3) . . ?
O7 W2 O34 102.9(3) . 4_575 ?
O26 W2 O2 83.5(3) 4_575 . ?
O26 W2 O2 83.5(3) . . ?
O26 W2 O26 84.2(4) . 4_575 ?
O26 W2 O34 157.1(3) . . ?
O26 W2 O34 157.1(3) 4_575 4_575 ?
O26 W2 O34 89.0(3) 4_575 . ?
O26 W2 O34 89.0(3) . 4_575 ?
O34 W2 O2 74.0(2) . . ?
O34 W2 O2 74.0(2) 4_575 . ?
O34 W2 O34 88.8(4) . 4_575 ?
O3 W3 O5 97.2(3) . . ?
O3 W3 O12 173.3(3) . . ?
O3 W3 O14 102.0(3) . . ?
O3 W3 O18 98.3(3) . . ?
O3 W3 O23 99.7(3) . 4_575 ?
O5 W3 O12 81.9(3) . . ?
O14 W3 O5 85.4(3) . . ?
O14 W3 O12 84.6(3) . . ?
O14 W3 O23 158.3(3) . 4_575 ?
O18 W3 O5 164.1(3) . . ?
O18 W3 O12 83.1(3) . . ?
O18 W3 O14 87.9(3) . . ?
O18 W3 O23 90.4(3) . 4_575 ?
O23 W3 O5 90.5(3) 4_575 . ?
O23 W3 O12 73.7(3) 4_575 . ?
O4 W4 O27 73.3(3) . . ?
O10 W4 O4 157.2(3) . . ?
O10 W4 O16 89.9(3) . . ?
O10 W4 O27 84.3(3) . . ?
O10 W4 O30 85.6(3) . 4_575 ?
O13 W4 O4 102.0(3) . . ?
O13 W4 O10 100.7(3) . . ?
O13 W4 O16 101.5(3) . . ?
O13 W4 O27 173.1(3) . . ?
O13 W4 O30 101.7(3) . 4_575 ?
O16 W4 O4 87.6(3) . . ?
O16 W4 O27 73.6(3) . . ?
O30 W4 O4 87.8(3) 4_575 . ?
O30 W4 O16 156.8(3) 4_575 . ?
O30 W4 O27 83.3(3) 4_575 . ?
O8 W5 O6 72.9(3) . . ?
O8 W5 O10 90.0(3) . . ?
O10 W5 O6 81.6(3) . . ?
O18 W5 O6 82.2(3) . . ?
O18 W5 O8 89.8(3) . . ?
O18 W5 O10 163.1(3) . . ?
O18 W5 O36 87.6(3) . . ?
O25 W5 O6 173.6(3) . . ?
O25 W5 O8 100.7(3) . . ?
O25 W5 O10 98.4(3) . . ?
O25 W5 O18 98.3(3) . . ?
O25 W5 O36 102.3(3) . . ?
O36 W5 O6 84.1(3) . . ?
O36 W5 O8 157.0(3) . . ?
O36 W5 O10 85.9(3) . . ?
O15 W6 O22 172.1(3) . . ?
O15 W6 O30 96.9(3) . . ?
O15 W6 O36 102.9(3) . 4_575 ?
O15 W6 O38 99.0(3) . 4_575 ?
O15 W6 O40 98.9(3) . . ?
O30 W6 O22 81.4(3) . . ?
O30 W6 O38 163.9(3) . 4_575 ?
O30 W6 O40 90.3(4) . . ?
O36 W6 O22 84.8(2) 4_575 . ?
O36 W6 O30 86.8(3) 4_575 . ?
O36 W6 O38 87.2(3) 4_575 4_575 ?
O36 W6 O40 158.2(3) 4_575 . ?
O38 W6 O22 83.2(3) 4_575 . ?
O38 W6 O40 89.7(4) 4_575 . ?
O40 W6 O22 73.5(3) . . ?
O16 W7 O16 86.8(4) . 4_575 ?
O16 W7 O27 73.8(2) . . ?
O16 W7 O27 73.8(2) 4_575 . ?
O17 W7 O16 100.7(3) . . ?
O17 W7 O16 100.7(3) . 4_575 ?
O17 W7 O21 101.5(3) . . ?
O17 W7 O21 101.5(3) . 4_575 ?
O17 W7 O27 172.2(4) . . ?
O21 W7 O16 88.8(3) 4_575 4_575 ?
O21 W7 O16 157.8(3) 4_575 . ?
O21 W7 O16 157.8(3) . 4_575 ?
O21 W7 O16 88.8(3) . . ?
O21 W7 O21 87.1(4) . 4_575 ?
O21 W7 O27 84.1(2) 4_575 . ?
O21 W7 O27 84.1(2) . . ?
O8 W8 O6 73.3(2) . . ?
O8 W8 O21 89.2(3) . . ?
O21 W8 O6 81.3(2) . . ?
O24 W8 O6 84.6(3) . . ?
O24 W8 O8 157.8(3) . . ?
O24 W8 O21 85.4(3) . . ?
O28 W8 O6 83.5(2) 4_575 . ?
O28 W8 O8 90.8(3) 4_575 . ?
O28 W8 O21 164.2(3) 4_575 . ?
O28 W8 O24 88.7(3) 4_575 . ?
O33 W8 O6 172.5(3) . . ?
O33 W8 O8 99.7(3) . . ?
O33 W8 O21 96.5(3) . . ?
O33 W8 O24 102.4(4) . . ?
O33 W8 O28 99.1(3) . 4_575 ?
O5 W9 O2 84.3(3) . . ?
O5 W9 O34 89.2(3) . . ?
O5 W9 O39 157.1(3) . . ?
O11 W9 O2 83.4(3) . . ?
O11 W9 O5 86.3(3) . . ?
O11 W9 O34 156.9(3) . . ?
O11 W9 O39 88.3(3) . . ?
O34 W9 O2 73.6(3) . . ?
O34 W9 O39 87.1(3) . . ?
O35 W9 O2 171.3(3) . . ?
O35 W9 O5 101.8(3) . . ?
O35 W9 O11 103.0(3) . . ?
O35 W9 O34 100.1(3) . . ?
O35 W9 O39 101.1(4) . . ?
O39 W9 O2 72.9(3) . . ?
O11 W10 O1 81.0(3) . . ?
O14 W10 O1 85.1(2) . . ?
O14 W10 O11 85.7(3) . . ?
O14 W10 O20 157.9(3) . . ?
O20 W10 O1 72.9(3) . . ?
O20 W10 O11 89.1(3) . . ?
O31 W10 O1 171.6(3) . . ?
O31 W10 O11 96.5(3) . . ?
O31 W10 O14 102.7(3) . . ?
O31 W10 O20 99.2(3) . . ?
O31 W10 O38 99.3(3) . . ?
O38 W10 O1 83.7(3) . . ?
O38 W10 O11 164.0(3) . . ?
O38 W10 O14 88.7(3) . . ?
O38 W10 O20 90.6(3) . . ?
O6 P1 O6 112.8(5) . 4_575 ?
O6 P1 O27 106.3(3) 4_575 . ?
O6 P1 O27 106.3(3) . . ?
O22 P1 O6 111.7(3) . . ?
O22 P1 O6 111.7(3) . 4_575 ?
O22 P1 O27 107.7(5) . . ?
O1 P2 O2 107.2(5) . . ?
O12 P2 O1 111.6(3) . . ?
O12 P2 O1 111.6(3) 4_575 . ?
O12 P2 O2 107.1(3) 4_575 . ?
O12 P2 O2 107.1(3) . . ?
O12 P2 O12 111.9(5) . 4_575 ?
W10 O1 W10 91.1(3) . 4_575 ?
P2 O1 W10 127.9(3) . . ?
P2 O1 W10 127.9(3) . 4_575 ?
W2 O2 W9 90.2(3) . 4_575 ?
W2 O2 W9 90.2(3) . . ?
W9 O2 W9 91.2(3) . 4_575 ?
P2 O2 W2 125.4(5) . . ?
P2 O2 W9 124.6(3) . 4_575 ?
P2 O2 W9 124.6(3) . . ?
W4 O4 W4 123.2(5) . 4_575 ?
W9 O5 W3 151.4(4) . . ?
W8 O6 W5 90.7(2) . . ?
P1 O6 W5 128.4(4) . . ?
P1 O6 W8 128.0(4) . . ?
W8 O8 W5 123.0(3) . . ?
W4 O10 W5 151.8(4) . . ?
W9 O11 W10 151.0(4) . . ?
W3 O12 W1 90.1(2) . 4_575 ?
P2 O12 W1 127.4(4) . 4_575 ?
P2 O12 W3 128.6(4) . . ?
W3 O14 W10 151.4(4) . . ?
W4 O16 W7 122.2(3) . . ?
W3 O18 W5 163.9(4) . . ?
W10 O20 W10 123.0(5) 4_575 . ?
W7 O21 W8 150.6(4) . . ?
W6 O22 W6 90.4(3) . 4_575 ?
P1 O22 W6 127.7(3) . . ?
P1 O22 W6 127.7(3) . 4_575 ?
W3 O23 W1 123.1(4) 4_575 . ?
W8 O24 W8 152.5(5) 4_575 . ?
W2 O26 W1 152.6(4) . . ?
W4 O27 W4 90.2(3) 4_575 . ?
W7 O27 W4 90.4(3) . 4_575 ?
W7 O27 W4 90.4(3) . . ?
P1 O27 W4 124.8(3) . . ?
P1 O27 W4 124.8(3) . 4_575 ?
P1 O27 W7 125.5(5) . . ?
W8 O28 W1 162.6(4) 4_575 . ?
W6 O30 W4 151.4(4) . 4_575 ?
W1 O32 W1 149.3(5) . 4_575 ?
W2 O34 W9 122.3(4) . . ?
W6 O36 W5 150.7(4) 4_575 . ?
W10 O38 W6 163.5(4) . 4_575 ?
W9 O39 W9 122.9(5) . 4_575 ?
W6 O40 W6 122.6(5) . 4_575 ?
Cl2 Cu7A Cu3 80.25(16) 4_565 3_566 ?
Cl2 Cu7A Cu3 80.25(16) . 3_566 ?
Cl2 Cu7A Cl2 19.7(3) . 4_565 ?
N10 Cu7A Cu3 100.0(3) 4_565 3_566 ?
N10 Cu7A Cu3 100.0(3) . 3_566 ?
N10 Cu7A Cl2 107.6(3) . . ?
N10 Cu7A Cl2 127.2(3) 4_565 . ?
N10 Cu7A Cl2 107.6(3) 4_565 4_565 ?
N10 Cu7A Cl2 127.2(3) . 4_565 ?
N10 Cu7A N10 124.0(6) . 4_565 ?
N8 Cu6A Cl2 101.5(3) . . ?
N8 Cu6A N18 150.8(5) . . ?
N18 Cu6A Cl2 94.7(3) . . ?
N22 Cu4 N16 106.6(7) . . ?
N14 Cu5 N14 127.1(5) . 4_565 ?
N8 Cu6B N18 143.0(5) . . ?
N12 Cu3 Cu7A 98.5(3) 4_575 3_566 ?
N12 Cu3 Cu7A 98.5(3) . 3_566 ?
N12 Cu3 N12 131.2(6) 4_575 . ?
N12 Cu3 Cl3 123.3(4) . . ?
N12 Cu3 Cl3 104.0(4) 4_575 . ?
N12 Cu3 Cl3 104.0(4) . 4_575 ?
N12 Cu3 Cl3 123.3(4) 4_575 4_575 ?
Cl3 Cu3 Cu7A 82.8(2) 4_575 3_566 ?
Cl3 Cu3 Cu7A 82.8(2) . 3_566 ?
Cl3 Cu3 Cl3 19.4(4) 4_575 . ?
Cl2 Cl2 Cu7A 80.15(13) 4_565 . ?
Cl2 Cl2 Cu6A 155.76(13) 4_565 . ?
Cl2 Cl2 Cu7B 81.25(18) 4_565 . ?
Cu7B Cl2 Cu6A 79.8(3) . . ?
C16 N1 C20 128.2(9) . . ?
C16 N1 C24 104.1(10) . . ?
C24 N1 C20 127.7(10) . . ?
C22 N4 C8 129.0(11) . . ?
C26 N4 C8 126.9(10) . . ?
C26 N4 C22 104.0(10) . . ?
C14 N6 C10 128.6(11) . . ?
C14 N6 C18 105.8(10) . . ?
C18 N6 C10 125.4(9) . . ?
N10 N8 Cu6A 118.6(7) . . ?
N10 N8 Cu6B 121.6(8) . . ?
C24 N8 Cu6A 133.5(9) . . ?
C24 N8 Cu6B 128.7(9) . . ?
C24 N8 N10 105.4(9) . . ?
N8 N10 Cu7A 121.4(7) . . ?
N8 N10 Cu7B 110.9(11) . . ?
C16 N10 Cu7A 132.0(9) . . ?
C16 N10 N8 106.5(10) . . ?
C16 N10 Cu7B 134.5(12) . . ?
N16 N12 Cu3 123.9(8) . . ?
C26 N12 Cu3 129.1(9) . . ?
C26 N12 N16 107.0(11) . . ?
N18 N14 Cu5 121.8(7) . . ?
C18 N14 Cu5 131.0(8) . . ?
C18 N14 N18 107.1(10) . . ?
N12 N16 Cu4 111.6(8) . . ?
C22 N16 Cu4 141.8(10) . . ?
C22 N16 N12 106.1(10) . . ?
N14 N18 Cu6A 124.5(8) . . ?
N14 N18 Cu6B 113.3(8) . . ?
C14 N18 Cu6A 125.5(9) . . ?
C14 N18 Cu6B 137.6(9) . . ?
C14 N18 N14 106.6(9) . . ?
C28 N20 C9 125.3(19) . . ?
C30 N20 C9 128(2) . . ?
C30 N20 C28 105.5(19) . . ?
C39 N21 C19 108.0 . . ?
C33 N21 C19 134(2) . . ?
C33 N21 C39 118(2) . . ?
N21 C19 H19 126.0 . . ?
N11 C19 N21 108.0 . . ?
N11 C19 H19 126.0 . . ?
C19 N11 N23 108.0 . . ?
N11 N23 C39 108.0 . . ?
N21 C39 N23 108.0 . . ?
N21 C39 H39 126.0 . . ?
N23 C39 H39 126.0 . . ?
N24 N22 Cu4 118.6(14) . . ?
C28 N22 Cu4 137.4(18) . . ?
C28 N22 N24 104(2) . . ?
C30 N24 N22 100.5(18) . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C8 119.6(12) . . ?
C8 C1 H1 120.2 . . ?
C8 C4 H4 120.1 . . ?
C8 C4 C12 119.8(11) . . ?
C12 C4 H4 120.1 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C10 119.5(10) . . ?
C10 C6 H6 120.3 . . ?
C1 C8 N4 118.5(11) . . ?
C4 C8 N4 119.8(10) . . ?
C4 C8 C1 121.7(12) . . ?
C35 C9 N20 120.7(13) . . ?
C35 C9 C37 120.0 . . ?
C37 C9 N20 118.8(13) . . ?
C9 C35 H35 120.0 . . ?
C17 C35 C9 120.0 . . ?
C17 C35 H35 120.0 . . ?
C35 C17 H17 120.0 . . ?
C33 C17 C35 120.0 . . ?
C33 C17 H17 120.0 . . ?
N21 C33 C17 116.0(16) . . ?
N21 C33 C2 124.0(16) . . ?
C17 C33 C2 120.0 . . ?
C33 C2 H2 120.0 . . ?
C37 C2 C33 120.0 . . ?
C37 C2 H2 120.0 . . ?
C9 C37 H37 120.0 . . ?
C2 C37 C9 120.0 . . ?
C2 C37 H37 120.0 . . ?
C6 C10 N6 118.8(9) . . ?
C6 C10 C12 120.7(11) . . ?
C12 C10 N6 120.5(11) . . ?
C4 C12 C10 118.7(12) . . ?
C4 C12 H12 120.6 . . ?
C10 C12 H12 120.6 . . ?
N6 C14 N18 110.3(12) . . ?
N6 C14 H14 124.8 . . ?
N18 C14 H14 124.8 . . ?
N1 C16 H16 123.8 . . ?
N10 C16 N1 112.3(11) . . ?
N10 C16 H16 123.8 . . ?
N6 C18 H18 124.9 . . ?
N14 C18 N6 110.1(10) . . ?
N14 C18 H18 124.9 . . ?
C32 C20 N1 118.7(10) . . ?
C36 C20 N1 121.0(11) . . ?
C36 C20 C32 120.2(11) . . ?
N4 C22 H22 123.7 . . ?
N16 C22 N4 112.5(12) . . ?
N16 C22 H22 123.7 . . ?
N1 C24 H24 124.2 . . ?
N8 C24 N1 111.5(11) . . ?
N8 C24 H24 124.2 . . ?
N4 C26 H26 124.8 . . ?
N12 C26 N4 110.4(11) . . ?
N12 C26 H26 124.8 . . ?
N20 C28 N22 109(2) . . ?
N20 C28 H28 125.3 . . ?
N22 C28 H28 125.3 . . ?
N20 C30 H30 120.2 . . ?
N24 C30 N20 120(2) . . ?
N24 C30 H30 120.2 . . ?
C20 C32 H32 120.4 . . ?
C36 C32 C20 119.2(11) 3_667 . ?
C36 C32 H32 120.4 3_667 . ?
C20 C36 C32 120.5(12) . 3_667 ?
C20 C36 H36 119.7 . . ?
C32 C36 H36 119.7 3_667 . ?
N7 Cu2 N13 101.4(7) . . ?
N2 Cu1 N2 133.5(6) 4_575 . ?
N13 N2 Cu1 123.5(8) . . ?
C21 N2 Cu1 129.2(10) . . ?
C21 N2 N13 106.0(12) . . ?
C11 N3 C34 127.6(12) . . ?
C21 N3 C11 106.0(12) . . ?
C21 N3 C34 125.8(10) . . ?
C31 N5 N19 102.0(16) . . ?
N15 N7 Cu2 125.7(15) . . ?
C5 N7 Cu2 131(2) . . ?
C5 N7 N15 103(2) . . ?
C15 N9 C27 124(2) . . ?
C31 N9 C27 133(2) . . ?
C31 N9 C15 102.9(19) . . ?
N2 N13 Cu2 107.6(9) . . ?
C11 N13 Cu2 144.9(10) . . ?
C11 N13 N2 107.4(10) . . ?
C23 N15 N7 115(3) . . ?
C5 N17 C3 124(2) . . ?
C5 N17 C23 101.4(18) . . ?
C23 N17 C3 134(2) . . ?
C15 N19 N5 111(2) . . ?
C25 C3 N17 117.9(14) . . ?
C25 C3 C29 120.0 . . ?
C29 C3 N17 122.1(14) . . ?
C3 C25 H25 120.0 . . ?
C3 C25 C13 120.0 . . ?
C13 C25 H25 120.0 . . ?
C25 C13 H13 120.0 . . ?
C27 C13 C25 120.0 . . ?
C27 C13 H13 120.0 . . ?
C13 C27 N9 119.3(14) . . ?
C13 C27 C7 120.0 . . ?
C7 C27 N9 120.6(14) . . ?
C27 C7 H7 120.0 . . ?
C29 C7 C27 120.0 . . ?
C29 C7 H7 120.0 . . ?
C3 C29 H29 120.0 . . ?
C7 C29 C3 120.0 . . ?
C7 C29 H29 120.0 . . ?
N7 C5 N17 107(2) . . ?
N7 C5 H5 126.6 . . ?
N17 C5 H5 126.6 . . ?
N3 C11 H11 125.1 . . ?
N13 C11 N3 109.8(13) . . ?
N13 C11 H11 125.1 . . ?
N9 C15 H15 127.4 . . ?
N19 C15 N9 105(2) . . ?
N19 C15 H15 127.4 . . ?
N2 C21 N3 110.7(11) . . ?
N2 C21 H21 124.6 . . ?
N3 C21 H21 124.6 . . ?
N15 C23 N17 113(3) . . ?
N15 C23 H23 123.3 . . ?
N17 C23 H23 123.3 . . ?
N5 C31 H31 120.6 . . ?
N9 C31 N5 119(2) . . ?
N9 C31 H31 120.6 . . ?
N3 C34 C38 121.1(13) . . ?
C40 C34 N3 118.5(11) . . ?
C40 C34 C38 120.1(13) . . ?
C34 C38 H38 121.0 . . ?
C34 C38 C40 118.0(14) . 3_666 ?
C40 C38 H38 121.0 3_666 . ?
C34 C40 C38 121.7(12) . 3_666 ?
C34 C40 H40 119.1 . . ?
C38 C40 H40 119.1 3_666 . ?
H1WA O1W H1WA 43.3 . 4_575 ?
H1WA O1W H1WB 104.5 4_575 4_575 ?
H1WA O1W H1WB 104.5 . . ?
H1WA O1W H1WB 119.2 . 4_575 ?
H1WB O1W H1WA 119.3 . 4_575 ?
H1WB O1W H1WB 37.7 . 4_575 ?
H2WA O2W H2WA 17.5 . 4_575 ?
H2WA O2W H2WB 109.6 . 4_575 ?
H2WA O2W H2WB 104.5 . . ?
H2WA O2W H2WB 104.5 4_575 4_575 ?
H2WB O2W H2WA 109.6 . 4_575 ?
H2WB O2W H2WB 32.3 . 4_575 ?
H3WA O3W H3WA 38.4 . 4_575 ?
H3WA O3W H3WB 113.3 . 4_575 ?
H3WA O3W H3WB 104.5 . . ?
H3WA O3W H3WB 104.5 4_575 4_575 ?
H3WB O3W H3WA 113.3 . 4_575 ?
H3WB O3W H3WB 25.5 . 4_575 ?
Cl2 Cu7B Cl2 17.5(3) . 4_565 ?
N10 Cu7B Cl2 111.0(14) . 4_565 ?
N10 Cu7B Cl2 95.7(11) 4_565 4_565 ?
N10 Cu7B Cl2 95.7(11) . . ?
N10 Cu7B Cl2 111.0(14) 4_565 . ?
N10 Cu7B N10 116.2(18) . 4_565 ?
Cl3 Cl3 Cu3 80.3(2) 4_575 . ?

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
O1 W10 O38 W6 -75.7(14) . . . 4_575 ?
O1 P2 O2 W2 180.000(1) . . . . ?
O1 P2 O2 W9 -60.3(4) . . . . ?
O1 P2 O2 W9 60.3(4) . . . 4_575 ?
O1 P2 O12 W1 -179.1(4) . . . 4_575 ?
O1 P2 O12 W3 53.2(6) . . . . ?
O2 W9 O5 W3 56.0(8) . . . . ?
O2 W9 O11 W10 -60.0(8) . . . . ?
O2 P2 O1 W10 64.7(5) . . . . ?
O2 P2 O1 W10 -64.7(5) . . . 4_575 ?
O2 P2 O12 W1 64.0(5) . . . 4_575 ?
O2 P2 O12 W3 -63.8(5) . . . . ?
O3 W3 O14 W10 -128.7(8) . . . . ?
O3 W3 O18 W5 -106.1(14) . . . . ?
O4 W4 O10 W5 -45.8(13) . . . . ?
O5 W3 O14 W10 -32.3(8) . . . . ?
O5 W3 O18 W5 61(2) . . . . ?
O5 W9 O11 W10 24.7(8) . . . . ?
O6 P1 O6 W5 -179.14(9) 4_575 . . . ?
O6 P1 O6 W8 51.2(8) 4_575 . . . ?
O6 P1 O22 W6 52.5(7) . . . 4_575 ?
O6 P1 O22 W6 -179.9(5) . . . . ?
O6 P1 O22 W6 179.9(5) 4_575 . . 4_575 ?
O6 P1 O22 W6 -52.5(7) 4_575 . . . ?
O6 P1 O27 W4 179.4(4) 4_575 . . . ?
O6 P1 O27 W4 60.2(6) 4_575 . . 4_575 ?
O6 P1 O27 W4 -179.4(4) . . . 4_575 ?
O6 P1 O27 W4 -60.2(6) . . . . ?
O6 P1 O27 W7 -60.2(3) 4_575 . . . ?
O6 P1 O27 W7 60.2(3) . . . . ?
O11 W9 O5 W3 -27.8(8) . . . . ?
O11 W10 O38 W6 -59(2) . . . 4_575 ?
O12 W1 O28 W8 79.3(12) 4_575 . . 4_575 ?
O12 W1 O32 W1 56.3(10) 4_575 . . 4_575 ?
O12 W3 O14 W10 50.0(8) . . . . ?
O12 W3 O18 W5 80.5(14) . . . . ?
O12 P2 O1 W10 -52.3(7) . . . . ?
O12 P2 O1 W10 -178.4(5) 4_575 . . . ?
O12 P2 O1 W10 178.4(5) . . . 4_575 ?
O12 P2 O1 W10 52.3(7) 4_575 . . 4_575 ?
O12 P2 O2 W2 -60.1(3) . . . . ?
O12 P2 O2 W2 60.1(3) 4_575 . . . ?
O12 P2 O2 W9 -59.6(6) 4_575 . . 4_575 ?
O12 P2 O2 W9 179.8(4) 4_575 . . . ?
O12 P2 O2 W9 59.6(6) . . . . ?
O12 P2 O2 W9 -179.8(4) . . . 4_575 ?
O12 P2 O12 W1 -53.1(7) 4_575 . . 4_575 ?
O12 P2 O12 W3 179.16(9) 4_575 . . . ?
O13 W4 O10 W5 128.9(8) . . . . ?
O14 W3 O18 W5 -4.3(14) . . . . ?
O14 W10 O38 W6 9.6(14) . . . 4_575 ?
O16 W4 O10 W5 -129.4(8) . . . . ?
O16 W7 O21 W8 131.2(7) . . . . ?
O16 W7 O21 W8 52.7(12) 4_575 . . . ?
O17 W7 O21 W8 -128.1(7) . . . . ?
O18 W3 O14 W10 133.3(8) . . . . ?
O20 W10 O38 W6 -148.4(15) . . . 4_575 ?
O21 W7 O21 W8 -27.0(9) 4_575 . . . ?
O22 P1 O6 W5 -52.4(6) . . . . ?
O22 P1 O6 W8 178.0(4) . . . . ?
O22 P1 O27 W4 -59.6(4) . . . 4_575 ?
O22 P1 O27 W4 59.6(4) . . . . ?
O22 P1 O27 W7 180.000(1) . . . . ?
O23 W1 O28 W8 152.5(13) . . . 4_575 ?
O23 W1 O32 W1 59.0(15) . . . 4_575 ?
O23 W3 O14 W10 47.3(13) 4_575 . . . ?
O23 W3 O18 W5 154.1(14) 4_575 . . . ?
O26 W1 O28 W8 64.3(18) . . . 4_575 ?
O26 W1 O32 W1 -25.3(10) . . . 4_575 ?
O27 W4 O10 W5 -55.9(8) . . . . ?
O27 W7 O21 W8 57.4(7) . . . . ?
O27 P1 O6 W5 64.8(6) . . . . ?
O27 P1 O6 W8 -64.8(5) . . . . ?
O27 P1 O22 W6 63.8(5) . . . . ?
O27 P1 O22 W6 -63.8(5) . . . 4_575 ?
O28 W1 O32 W1 139.3(10) . . . 4_575 ?
O29 W1 O28 W8 -106.3(12) . . . 4_575 ?
O29 W1 O32 W1 -121.8(10) . . . 4_575 ?
O30 W4 O10 W5 27.8(8) 4_575 . . . ?
O31 W10 O38 W6 112.2(14) . . . 4_575 ?
O32 W1 O28 W8 -5.6(13) . . . 4_575 ?
O34 W9 O5 W3 129.6(8) . . . . ?
O34 W9 O11 W10 -54.4(13) . . . . ?
O35 W9 O5 W3 -130.3(8) . . . . ?
O35 W9 O11 W10 126.0(8) . . . . ?
O39 W9 O5 W3 49.1(13) . . . . ?
O39 W9 O11 W10 -133.0(8) . . . . ?
Cu7A N10 C16 N1 -178.1(9) . . . . ?
Cu6A N8 N10 C16 -167.1(9) . . . . ?
Cu6A N8 N10 Cu7B 39.2(16) . . . . ?
Cu6A N8 C24 N1 164.7(9) . . . . ?
Cu6A N18 C14 N6 -161.3(8) . . . . ?
Cu4 N16 C22 N4 -171.4(10) . . . . ?
Cu4 N22 N24 C30 176.1(18) . . . . ?
Cu4 N22 C28 N20 -171(2) . . . . ?
Cu5 N14 N18 Cu6A -14.7(13) . . . . ?
Cu5 N14 N18 Cu6B 19.8(11) . . . . ?
Cu5 N14 N18 C14 -174.9(8) . . . . ?
Cu5 N14 C18 N6 175.2(8) . . . . ?
Cu6B N8 N10 Cu7A -25.2(13) . . . . ?
Cu6B N8 N10 C16 155.7(9) . . . . ?
Cu6B N8 C24 N1 -152.6(9) . . . . ?
Cu6B N18 C14 N6 158.4(10) . . . . ?
Cu3 N12 N16 Cu4 -7.0(11) . . . . ?
Cu3 N12 N16 C22 179.0(9) . . . . ?
Cu3 N12 C26 N4 -179.1(8) . . . . ?
N1 C20 C32 C36 -179.7(11) . . . 3_667 ?
N1 C20 C36 C32 179.7(12) . . . 3_667 ?
N6 C10 C12 C4 -177.2(10) . . . . ?
N8 N10 C16 N1 0.9(15) . . . . ?
N10 N8 C24 N1 3.9(15) . . . . ?
N12 N16 C22 N4 -0.5(14) . . . . ?
N14 N18 C14 N6 -1.4(13) . . . . ?
N16 Cu4 N22 N24 -3.9(19) . . . . ?
N16 Cu4 N22 C28 177(3) . . . . ?
N16 N12 C26 N4 -1.2(14) . . . . ?
N18 N14 C18 N6 0.1(13) . . . . ?
N20 C9 C35 C17 172.0(17) . . . . ?
N20 C9 C37 C2 -172.2(17) . . . . ?
N21 C19 N11 N23 0.0 . . . . ?
N21 C33 C2 C37 -177.0(19) . . . . ?
C19 N21 C39 N23 0.0 . . . . ?
C19 N21 C33 C17 -6(3) . . . . ?
C19 N21 C33 C2 171(2) . . . . ?
C19 N11 N23 C39 0.0 . . . . ?
N11 N23 C39 N21 0.0 . . . . ?
C39 N21 C19 N11 0.0 . . . . ?
C39 N21 C33 C17 168.6(10) . . . . ?
C39 N21 C33 C2 -14.4(17) . . . . ?
N22 N24 C30 N20 -2(3) . . . . ?
N24 N22 C28 N20 9(3) . . . . ?
C1 C6 C10 N6 178.8(10) . . . . ?
C1 C6 C10 C12 1.1(17) . . . . ?
C6 C1 C8 N4 -178.6(10) . . . . ?
C6 C1 C8 C4 1.5(18) . . . . ?
C6 C10 C12 C4 0.5(17) . . . . ?
C8 N4 C22 N16 175.8(11) . . . . ?
C8 N4 C26 N12 -175.2(11) . . . . ?
C8 C1 C6 C10 -2.0(17) . . . . ?
C8 C4 C12 C10 -1.1(17) . . . . ?
C9 N20 C28 N22 180(2) . . . . ?
C9 N20 C30 N24 177(2) . . . . ?
C9 C35 C17 C33 0.0 . . . . ?
C35 C9 C37 C2 0.0 . . . . ?
C35 C17 C33 N21 177.2(17) . . . . ?
C35 C17 C33 C2 0.0 . . . . ?
C17 C33 C2 C37 0.0 . . . . ?
C33 N21 C19 N11 175(3) . . . . ?
C33 N21 C39 N23 -176(2) . . . . ?
C33 C2 C37 C9 0.0 . . . . ?
C37 C9 C35 C17 0.0 . . . . ?
C10 N6 C14 N18 177.0(10) . . . . ?
C10 N6 C18 N14 -176.6(10) . . . . ?
C12 C4 C8 N4 -179.8(11) . . . . ?
C12 C4 C8 C1 0.1(18) . . . . ?
C14 N6 C10 C6 -19.3(17) . . . . ?
C14 N6 C10 C12 158.4(11) . . . . ?
C14 N6 C18 N14 -0.9(13) . . . . ?
C16 N1 C20 C32 147.5(13) . . . . ?
C16 N1 C20 C36 -31(2) . . . . ?
C16 N1 C24 N8 -3.4(15) . . . . ?
C18 N6 C10 C6 155.5(11) . . . . ?
C18 N6 C10 C12 -26.8(16) . . . . ?
C18 N6 C14 N18 1.4(13) . . . . ?
C18 N14 N18 Cu6A 161.0(8) . . . . ?
C18 N14 N18 Cu6B -164.5(8) . . . . ?
C18 N14 N18 C14 0.8(13) . . . . ?
C20 N1 C16 N10 -179.5(12) . . . . ?
C20 N1 C24 N8 177.5(12) . . . . ?
C22 N4 C8 C1 -143.0(12) . . . . ?
C22 N4 C8 C4 36.9(18) . . . . ?
C22 N4 C26 N12 0.9(14) . . . . ?
C24 N1 C16 N10 1.4(15) . . . . ?
C24 N1 C20 C32 -33.7(19) . . . . ?
C24 N1 C20 C36 148.2(13) . . . . ?
C24 N8 N10 Cu7A 176.2(9) . . . . ?
C24 N8 N10 C16 -2.9(14) . . . . ?
C24 N8 N10 Cu7B -156.5(14) . . . . ?
C26 N4 C8 C1 32.1(17) . . . . ?
C26 N4 C8 C4 -148.0(12) . . . . ?
C26 N4 C22 N16 -0.2(14) . . . . ?
C26 N12 N16 Cu4 175.0(8) . . . . ?
C26 N12 N16 C22 1.0(13) . . . . ?
C28 N20 C9 C35 -167(2) . . . . ?
C28 N20 C9 C37 5(3) . . . . ?
C28 N20 C30 N24 8(3) . . . . ?
C28 N22 N24 C30 -4(3) . . . . ?
C30 N20 C9 C35 26(3) . . . . ?
C30 N20 C9 C37 -162(2) . . . . ?
C30 N20 C28 N22 -11(3) . . . . ?
C32 C20 C36 C32 2(2) . . . 3_667 ?
C36 C20 C32 C36 -2(2) . . . 3_667 ?
Cu2 N7 N15 C23 -172(2) . . . . ?
Cu2 N7 C5 N17 170.9(18) . . . . ?
Cu2 N13 C11 N3 -176.7(12) . . . . ?
Cu1 N2 N13 Cu2 8.5(12) . . . . ?
Cu1 N2 N13 C11 -168.6(9) . . . . ?
Cu1 N2 C21 N3 169.7(9) . . . . ?
N2 N13 C11 N3 -1.5(14) . . . . ?
N3 C34 C38 C40 178.7(11) . . . 3_666 ?
N3 C34 C40 C38 -179.0(11) . . . 3_666 ?
N5 N19 C15 N9 2(3) . . . . ?
N7 N15 C23 N17 -3(4) . . . . ?
N9 C27 C7 C29 -177.6(18) . . . . ?
N13 N2 C21 N3 2.7(15) . . . . ?
N15 N7 C5 N17 -7(3) . . . . ?
N17 C3 C25 C13 177.3(18) . . . . ?
N17 C3 C29 C7 -177.2(19) . . . . ?
N19 N5 C31 N9 -2(3) . . . . ?
C3 N17 C5 N7 -178(2) . . . . ?
C3 N17 C23 N15 -178(3) . . . . ?
C3 C25 C13 C27 0.0 . . . . ?
C25 C3 C29 C7 0.0 . . . . ?
C25 C13 C27 N9 177.6(18) . . . . ?
C25 C13 C27 C7 0.0 . . . . ?
C13 C27 C7 C29 0.0 . . . . ?
C27 N9 C15 N19 175(2) . . . . ?
C27 N9 C31 N5 -175(2) . . . . ?
C27 C7 C29 C3 0.0 . . . . ?
C29 C3 C25 C13 0.0 . . . . ?
C5 N7 N15 C23 6(3) . . . . ?
C5 N17 C3 C25 -158(2) . . . . ?
C5 N17 C3 C29 19(3) . . . . ?
C5 N17 C23 N15 -2(3) . . . . ?
C11 N3 C21 N2 -3.6(15) . . . . ?
C11 N3 C34 C38 156.3(12) . . . . ?
C11 N3 C34 C40 -29.4(18) . . . . ?
C15 N9 C27 C13 1(3) . . . . ?
C15 N9 C27 C7 178.9(19) . . . . ?
C15 N9 C31 N5 3(3) . . . . ?
C21 N2 N13 Cu2 176.5(8) . . . . ?
C21 N2 N13 C11 -0.6(14) . . . . ?
C21 N3 C11 N13 3.1(15) . . . . ?
C21 N3 C34 C38 -33.5(18) . . . . ?
C21 N3 C34 C40 140.9(13) . . . . ?
C23 N17 C3 C25 17(3) . . . . ?
C23 N17 C3 C29 -166(2) . . . . ?
C23 N17 C5 N7 5(3) . . . . ?
C31 N5 N19 C15 -1(3) . . . . ?
C31 N9 C27 C13 179(3) . . . . ?
C31 N9 C27 C7 -4(4) . . . . ?
C31 N9 C15 N19 -3(3) . . . . ?
C34 N3 C11 N13 174.9(12) . . . . ?
C34 N3 C21 N2 -175.5(11) . . . . ?
C38 C34 C40 C38 -5(2) . . . 3_666 ?
C40 C34 C38 C40 4(2) . . . 3_666 ?
Cu7B N10 C16 N1 145.3(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.559
_oxdiff_exptl_absorpt_empirical_full_min 0.650
