#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:51:22 +0200 (lun 05 de abr de 2021) $
#$Revision: 263766 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706702
loop_
_publ_author_name
'Xu, Han'
'Han, Ying-Zi'
'OuYang, Jie'
'Chen, Zuo-Chang'
'Chen, Hui-Jun'
'Nie, Hong-Hong'
'Tang, Zichao'
'Yang, Shi-Yao'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Teo, Boon K.'
_publ_section_title
;
 Dissection of bicapped octahedral copper hydride cluster to form two
 chiral tetrahedral copper hydride cluster series exhibiting auto
 deracemization and photoluminescence.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4028
_journal_page_last               4035
_journal_paper_doi               10.1039/d1dt00031d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C68 H57 Cu4 N10 P4, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H61 Cl4 Cu4 F6 N10 P5'
_chemical_formula_weight         1707.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-24
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2978(2)
_cell_length_b                   18.41230(10)
_cell_length_c                   15.20620(10)
_cell_measurement_reflns_used    75047
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      76.9740
_cell_measurement_theta_min      2.9350
_cell_volume                     7267.98(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  63.00   0.50    0.20    --   46.81 -57.00 -30.00  102
  2  ω     29.00  57.00   0.50    0.20    --   46.81-113.00 -40.00   56
  3  ω     31.00  96.00   0.50    0.20    --   46.81-125.00-120.00  130
  4  ω     75.00 110.00   0.50    0.80    --  108.56-113.00 -40.00   70
  5  ω    103.00 128.00   0.50    0.80    --  108.56 -77.00 -90.00   50
  6  ω     51.00  90.00   0.50    0.80    --  108.56 -61.00-180.00   78
  7  ω     37.00  76.00   0.50    0.80    --  108.56 -77.00 -90.00   78
  8  ω     39.00 106.00   0.50    0.80    --  108.56 -94.00 -30.00  134
  9  ω     40.00 107.00   0.50    0.80    --  108.56 -94.00  60.00  134
 10  ω     36.00 132.00   0.50    0.80    --  108.56 -77.00  60.00  192
 11  ω     37.00 105.00   0.50    0.80    --  108.56-125.00 -90.00  136
 12  ω     32.00  65.00   0.50    0.20    --   46.81  37.00 120.00   66
 13  ω     32.00  60.00   0.50    0.20    --   46.81  57.00 150.00   56
 14  ω     33.00  94.00   0.50    0.20    --   46.81  37.00  60.00  122
 15  ω     99.00 168.00   0.50    0.80    --  108.56 113.00  51.00  138
 16  ω     92.00 173.00   0.50    0.80    --  108.56 125.00 -60.00  162
 17  ω    107.00 178.00   0.50    0.80    --  108.56  45.00-180.00  142
 18  ω     32.00  74.00   0.50    0.20    --   46.81  37.00 -60.00   84
 19  ω     31.00  64.00   0.50    0.20    --   46.81  57.00 -90.00   66
 20  ω     36.00 101.00   0.50    0.20    --   46.81  37.00-180.00  130
 21  ω    -54.00 -15.00   0.50    0.80    --  -88.50 113.00  51.00   78
 22  ω    -84.00  -3.00   0.50    0.20    --  -46.81 113.00  51.00  162
 23  ω     36.00 108.00   0.50    0.80    --  108.56 -94.00 150.00  144
 24  ω    -61.00 -23.00   0.50    0.20    --  -46.81 -77.00-180.00   76
 25  ω    -75.00 -23.00   0.50    0.20    --  -46.81 -77.00 -90.00  104
 26  ω    -79.00 -23.00   0.50    0.20    --  -46.81 -77.00 -30.00  112
 27  ω    -78.00 -23.00   0.50    0.20    --  -46.81 -77.00   0.00  110
 28  ω    -66.00 -24.00   0.50    0.20    --  -46.81 -77.00 120.00   84
 29  ω    -68.00 -25.00   0.50    0.20    --  -46.81 -77.00 150.00   86
 30  ω    -93.00 -23.00   0.50    0.20    --  -46.81 -77.00  60.00  140
 31  ω    -90.00 -65.00   0.50    0.80    --  -88.50 -76.00  83.15   50
 32  ω    -94.00 -65.00   0.50    0.80    --  -88.50 -77.00  60.00   58
 33  ω    -91.00 -65.00   0.50    0.80    --  -88.50 -76.00   8.75   52
 34  ω    -91.00 -65.00   0.50    0.80    --  -88.50 -79.00 -16.52   52
 35  ω    -91.00 -66.00   0.50    0.80    --  -88.50 -74.00 -56.84   50
 36  ω    -97.00 -62.00   0.50    0.80    --  -88.50 -82.00  -6.31   70
 37  ω    -88.00 -63.00   0.50    0.80    --  -88.50 -81.00  27.19   50
 38  ω    -94.00 -63.00   0.50    0.80    --  -88.50 -83.00 114.21   62
 39  ω   -120.00 -87.00   0.50    0.20    --  -46.81 -77.00 120.00   66
 40  ω   -113.00 -63.00   0.50    0.80    --  -88.50 -80.00 130.22  100
 41  ω   -119.00 -93.00   0.50    0.80    --  -88.50 -76.00  83.15   52
 42  ω   -112.00 -64.00   0.50    0.80    --  -88.50 -79.00  71.67   96
 43  ω   -109.00 -82.00   0.50    0.80    --  -88.50-113.00 -40.00   54
 44  ω   -113.00 -65.00   0.50    0.80    --  -88.50 -77.00   0.00   96
 45  ω    -98.00 -62.00   0.50    0.80    --  -88.50 -82.00 -63.28   72
 46  ω    -90.00 -65.00   0.50    0.80    --  -88.50 -77.00 -90.00   50
 47  ω    -88.00 -63.00   0.50    0.80    --  -88.50 -81.00 -98.25   50
 48  ω    -92.00 -62.00   0.50    0.80    --  -88.50 -82.00-159.73   60
 49  ω    -84.00 -23.00   0.50    0.20    --  -46.81 -77.00-120.00  122
 50  ω    -99.00 -72.00   0.50    0.80    --  -88.50 -64.00 -59.64   54
 51  ω   -112.00 -86.00   0.50    0.20    --  -46.81 -77.00 -90.00   52
 52  ω   -117.00 -82.00   0.50    0.20    --  -46.81 -77.00 -30.00   70
 53  ω   -117.00 -68.00   0.50    0.80    --  -88.50 -68.00 -90.04   98
 54  ω    -98.00 -65.00   0.50    0.80    --  -88.50 -77.00-150.00   66
 55  ω   -101.00 -64.00   0.50    0.80    --  -88.50 -79.00-123.64   74
 56  ω   -117.00 -91.00   0.50    0.20    --  -46.81 -77.00-180.00   52
 57  ω   -111.00 -68.00   0.50    0.80    --  -88.50 -71.00-150.40   86
 58  ω   -116.00 -65.00   0.50    0.80    --  -88.50 -77.00-180.00  102
 59  ω   -140.00-106.00   0.50    0.80    --  -88.50 -77.00 -90.00   68
 60  ω   -147.00-100.00   0.50    0.80    --  -88.50 -79.00 -16.52   94
 61  ω   -138.00 -66.00   0.50    0.80    --  -88.50 -74.00  40.65  144
 62  ω   -135.00 -63.00   0.50    0.80    --  -88.50 -80.00  95.99  144
 63  ω   -137.00 -63.00   0.50    0.80    --  -88.50 -80.00 146.12  148
 64  ω   -140.00-115.00   0.50    0.80    --  -88.50 -79.00  71.67   50
 65  ω   -154.00-106.00   0.50    0.80    --  -88.50 -77.00  60.00   96
 66  ω   -152.00 -65.00   0.50    0.80    --  -88.50 -77.00  30.00  174
 67  ω   -148.00-123.00   0.50    0.80    --  -88.50 -79.00-123.64   50
 68  ω   -147.00-115.00   0.50    0.80    --  -88.50 -82.00 -63.28   64
 69  ω   -154.00-113.00   0.50    0.80    --  -88.50 -74.00 -56.84   82
 70  ω   -157.00-114.00   0.50    0.80    --  -88.50 -82.00  -6.31   86
 71  ω   -156.00-116.00   0.50    0.80    --  -88.50 -81.00  27.19   80
 72  ω   -160.00-101.00   0.50    0.80    --  -88.50 -83.00 114.21  118
 73  ω   -158.00 -63.00   0.50    0.80    --  -88.50 -81.00 167.17  190
 74  ω   -156.00 -66.00   0.50    0.80    --  -88.50 -77.00 -30.00  180
 75  ω   -145.00 -65.00   0.50    0.80    --  -88.50 -77.00-114.30  160
 76  ω   -160.00-124.00   0.50    0.80    --  -88.50 -77.00-180.00   72
 77  ω   -160.00-103.00   0.50    0.80    --  -88.50 -81.00 -98.25  114
 78  ω   -160.00-131.00   0.50    0.80    --  -88.50 -82.00-159.73   58
 79  ω   -158.00-132.00   0.50    0.80    --  -88.50 -71.00-150.40   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95245
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.216
_diffrn_reflns_theta_min         2.942
_exptl_absorpt_coefficient_mu    4.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 6418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     999
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0409
_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)+(0.0684P)²+16.2779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                13898
_reflns_number_total             14260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00031d3.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7706697--7706707.cif.'
_cod_original_cell_volume        7267.98(10)
_cod_database_code               7706702
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.676
_shelx_estimated_absorpt_t_min   0.362
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl5-C71 = Cl3-C70 = Cl4-C70 = Cl6-C71
 1.73 with sigma of 0.01
 Cu1-Cu4 \\sim Cu1-Cu2 \\sim Cu1-Cu3 \\sim Cu4-Cu2 \\sim Cu4-Cu3 \\sim Cu2-Cu3
 with sigma of 0.02
 H-Cu1 \\sim H-Cu4 \\sim H-Cu2 \\sim H-Cu3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(H) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(H16A)=
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C12)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(H16)=Sof(C15)=
 Sof(H15)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=
 Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=1-FVAR(2)
 Sof(C42)=Sof(H42)=Sof(C41)=Sof(C46)=Sof(H46)=Sof(C45)=Sof(H45)=Sof(C44)=
 Sof(H44)=Sof(C43)=Sof(H43)=FVAR(2)
 Fixed Sof: Cl5(0.5) Cl4(0.5) Cl6(0.5) Cl3(0.5) N9A(0.6) N10A(0.6) N9(0.4)
 N10(0.4) C71(0.5) H71A(0.5) H71B(0.5) C70(0.5) H70A(0.5) H70B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C71(H71A,H71B), C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C59(H59), C51(H51), C23(H23), C21(H21), C62(H62), C57(H57), C4(H4),
 C34(H34), C29(H29), C33(H33), C32(H32), C1(H1), C11(H11), C31(H31), C22(H22),
 C50(H50), C61(H61), C65(H65), C66(H66), C60(H60), C67(H67), C68(H68), C28(H28),
  C3(H3), C7(H7), C53(H53), C49(H49), C55(H55), C37(H37), C9(H9), C2(H2),
 C63(H63), C27(H27), C39(H39), C42A(H42A), C46A(H46A), C45A(H45A), C44A(H44A),
 C43A(H43A), C19(H19), C40(H40), C36(H36), C56(H56), C38(H38), C8(H8), C20(H20),
  C54(H54), C26(H26), C10(H10), C25(H25), C13A(H13A), C17A(H17A), C16A(H16A),
 C15A(H15A), C14A(H14A), C13(H13), C17(H17), C16(H16), C15(H15), C14(H14),
 C42(H42), C46(H46), C45(H45), C44(H44), C43(H43)
5.c Fitted hexagon refined as free rotating group:
 C42A(C41A,C46A,C45A,C44A,C43A), C13A(C12A,C17A,C16A,C15A,C14A), C13(C12,C17,
 C16,C15,C14), C42(C41,C46,C45,C44,C43)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.37766(3) 0.29175(4) 0.53801(5) 0.02951(17) Uani 1 1 d D . . . .
Cu4 Cu 0.44536(3) 0.19885(4) 0.54410(5) 0.02904(16) Uani 1 1 d D . . . .
Cu2 Cu 0.37699(3) 0.26197(5) 0.35155(5) 0.03143(17) Uani 1 1 d D . . . .
Cu3 Cu 0.44895(3) 0.35183(5) 0.48264(5) 0.03201(17) Uani 1 1 d D . . . .
P4 P 0.52931(5) 0.21872(8) 0.63032(9) 0.0297(3) Uani 1 1 d . U . . .
P1 P 0.29374(5) 0.28828(8) 0.43115(9) 0.0308(3) Uani 1 1 d . U . . .
P3 P 0.44262(5) 0.44747(8) 0.56340(9) 0.0310(3) Uani 1 1 d . U . . .
P2 P 0.38816(5) 0.15421(8) 0.30094(9) 0.0331(3) Uani 1 1 d . U . . .
P5 P 0.16111(7) 0.28879(8) -0.21679(14) 0.0420(3) Uani 1 1 d . U . . .
Cl1 Cl 0.31003(10) 0.78690(14) 0.2568(2) 0.0825(6) Uani 1 1 d . U . . .
Cl2 Cl 0.24035(11) 0.91035(14) 0.1922(2) 0.0851(6) Uani 1 1 d . U . . .
F5 F 0.16014(15) 0.3597(2) -0.1591(3) 0.0496(9) Uani 1 1 d . U . . .
F1 F 0.17544(18) 0.3365(2) -0.2859(3) 0.0579(10) Uani 1 1 d . U . . .
F4 F 0.1473(2) 0.2412(3) -0.1475(4) 0.0751(14) Uani 1 1 d . U . . .
Cl5 Cl 0.46937(19) 0.2084(3) 0.9632(4) 0.0855(13) Uani 0.5 1 d D U P A 2
F6 F 0.22110(18) 0.2800(3) -0.1347(5) 0.0775(15) Uani 1 1 d . U . . .
N3 N 0.30157(16) 0.2998(2) 0.2642(3) 0.0294(9) Uani 1 1 d . U . . .
N8 N 0.41092(16) 0.3552(3) 0.3174(3) 0.0325(9) Uani 1 1 d . U . . .
F3 F 0.10190(17) 0.2987(3) -0.2968(4) 0.0743(14) Uani 1 1 d . U . . .
N2 N 0.52153(16) 0.3293(3) 0.5073(3) 0.0343(9) Uani 1 1 d . U . . .
N1 N 0.40574(16) 0.3650(2) 0.6575(3) 0.0304(8) Uani 1 1 d . U . . .
N4 N 0.42119(17) 0.0965(3) 0.4846(3) 0.0342(9) Uani 1 1 d . U . . .
N5 N 0.41257(18) 0.2013(3) 0.6382(3) 0.0344(9) Uani 1 1 d . U . . .
F2 F 0.1628(3) 0.2168(3) -0.2729(5) 0.091(2) Uani 1 1 d . U . . .
C30 C 0.27127(18) 0.3207(3) 0.3012(4) 0.0303(10) Uani 1 1 d . U . . .
N6 N 0.4024(2) 0.1501(3) 0.6721(5) 0.0471(12) Uani 1 1 d . U . . .
C6 C 0.4992(2) 0.5056(3) 0.6231(4) 0.0357(11) Uani 1 1 d . U . . .
C52 C 0.5573(2) 0.2679(3) 0.7519(4) 0.0351(11) Uani 1 1 d . U . . .
C48 C 0.3724(2) 0.0099(3) 0.3501(5) 0.0422(12) Uani 1 1 d . U . . .
H48 H 0.352276 -0.000607 0.278825 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3923(2) 0.0795(3) 0.3836(4) 0.0350(11) Uani 1 1 d . U . . .
C59 C 0.5992(2) 0.1087(3) 0.7572(4) 0.0372(11) Uani 1 1 d . U . . .
H59 H 0.604598 0.135895 0.815015 0.045 Uiso 1 1 calc R U . . .
C51 C 0.4315(3) 0.0433(3) 0.5530(4) 0.0437(13) Uani 1 1 d . U . . .
H51 H 0.452883 0.054323 0.623885 0.052 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4825(3) 0.1286(4) 0.9122(4) 0.113(2) Uani 0.5 1 d D U P B 1
C23 C 0.2149(2) 0.3093(4) 0.4770(4) 0.0389(12) Uani 1 1 d . U . . .
H23 H 0.203160 0.261819 0.450657 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2066(2) 0.4172(4) 0.5552(5) 0.0467(14) Uani 1 1 d . U . . .
H21 H 0.190245 0.443281 0.584565 0.056 Uiso 1 1 calc R U . . .
Cl6 Cl 0.5395(2) 0.1287(4) 0.9220(5) 0.106(2) Uani 0.5 1 d D U P A 2
C62 C 0.5846(3) 0.0293(4) 0.5899(6) 0.0523(15) Uani 1 1 d . U . . .
H62 H 0.579991 0.002502 0.532344 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6060(2) 0.2997(3) 0.7989(5) 0.0423(13) Uani 1 1 d . U . . .
H57 H 0.626158 0.295192 0.767738 0.051 Uiso 1 1 calc R U . . .
C5 C 0.43448(19) 0.4246(3) 0.6718(4) 0.0308(10) Uani 1 1 d . U . . .
C4 C 0.4548(2) 0.4664(3) 0.7599(4) 0.0400(12) Uani 1 1 d . U . . .
H4 H 0.475700 0.507502 0.768849 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2838(2) 0.3120(3) 0.1644(4) 0.0346(11) Uani 1 1 d . U . . .
H34 H 0.304183 0.295703 0.137333 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2276(2) 0.1748(4) 0.3043(5) 0.0447(13) Uani 1 1 d . U . . .
H29 H 0.212264 0.209177 0.249961 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2379(2) 0.3467(3) 0.0985(4) 0.0385(12) Uani 1 1 d . U . . .
H33 H 0.226730 0.353510 0.028081 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2086(2) 0.3714(3) 0.1393(5) 0.0408(13) Uani 1 1 d . U . . .
H32 H 0.177406 0.396946 0.097167 0.049 Uiso 1 1 calc R U . . .
C58 C 0.5668(2) 0.1356(3) 0.6573(4) 0.0359(11) Uani 1 1 d . U . . .
C1 C 0.3952(2) 0.3482(3) 0.7302(4) 0.0370(11) Uani 1 1 d . U . . .
H1 H 0.374268 0.306925 0.720046 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5011(3) 0.5784(3) 0.6025(5) 0.0504(15) Uani 1 1 d . U . . .
H11 H 0.470341 0.603717 0.556612 0.060 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4487(3) 0.2264(3) 1.0183(6) 0.116(2) Uani 0.5 1 d D U P B 1
C31 C 0.2252(2) 0.3584(3) 0.2409(5) 0.0375(12) Uani 1 1 d . U . . .
H31 H 0.205592 0.374907 0.269552 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2662(2) 0.1964(3) 0.4007(4) 0.0353(11) Uani 1 1 d . U . . .
C18 C 0.25573(19) 0.3395(3) 0.4723(4) 0.0364(11) Uani 1 1 d . U . . .
C22 C 0.1912(2) 0.3479(4) 0.5198(5) 0.0449(14) Uani 1 1 d . U . . .
H22 H 0.164047 0.326137 0.524487 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4128(3) -0.0267(4) 0.5259(5) 0.0555(16) Uani 1 1 d . U . . .
H50 H 0.420595 -0.062469 0.576973 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3343(2) 0.1322(4) 0.1739(4) 0.0392(12) Uani 1 1 d . U . . .
C64 C 0.55255(19) 0.2736(3) 0.5606(4) 0.0340(11) Uani 1 1 d . U . . .
C61 C 0.6164(2) 0.0021(4) 0.6881(6) 0.0499(15) Uani 1 1 d . U . . .
H61 H 0.633197 -0.043323 0.698182 0.060 Uiso 1 1 calc R U . . .
C65 C 0.5984(2) 0.2608(4) 0.5641(5) 0.0414(13) Uani 1 1 d . U . . .
H65 H 0.619920 0.221552 0.603644 0.050 Uiso 1 1 calc R U . . .
C66 C 0.6130(2) 0.3049(4) 0.5102(5) 0.0477(14) Uani 1 1 d . U . . .
H66 H 0.643966 0.295703 0.510818 0.057 Uiso 1 1 calc R U . . .
C60 C 0.6233(2) 0.0421(3) 0.7706(5) 0.0430(13) Uani 1 1 d . U . . .
H60 H 0.644918 0.023711 0.838012 0.052 Uiso 1 1 calc R U . . .
C67 C 0.5818(2) 0.3625(4) 0.4553(6) 0.0514(15) Uani 1 1 d . U . . .
H67 H 0.591030 0.393923 0.417797 0.062 Uiso 1 1 calc R U . . .
C68 C 0.5365(2) 0.3738(4) 0.4561(5) 0.0463(14) Uani 1 1 d . U . . .
H68 H 0.515338 0.414103 0.419512 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2110(3) 0.1035(4) 0.2864(5) 0.0489(14) Uani 1 1 d . U . . .
H28 H 0.184387 0.089724 0.219603 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4437(3) 0.4465(3) 0.8357(5) 0.0446(13) Uani 1 1 d . U . . .
H3 H 0.457470 0.473677 0.897471 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5455(2) 0.4716(3) 0.6954(6) 0.0518(15) Uani 1 1 d . U . . .
H7 H 0.544676 0.422042 0.711767 0.062 Uiso 1 1 calc R U . . .
C53 C 0.5278(2) 0.2769(4) 0.7978(5) 0.0481(14) Uani 1 1 d . U . . .
H53 H 0.493945 0.257395 0.766229 0.058 Uiso 1 1 calc R U . . .
C49 C 0.3823(3) -0.0438(4) 0.4221(5) 0.0545(16) Uani 1 1 d . U . . .
H49 H 0.368447 -0.091198 0.400988 0.065 Uiso 1 1 calc R U . . .
C55 C 0.5968(3) 0.3457(5) 0.9363(6) 0.068(2) Uani 1 1 d . U . . .
H55 H 0.610054 0.372012 0.998606 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2927(3) 0.1454(5) -0.0093(5) 0.065(2) Uani 1 1 d . U . . .
H37 H 0.294230 0.157187 -0.068428 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5936(3) 0.5807(4) 0.7183(6) 0.0592(17) Uani 1 1 d . U . . .
H9 H 0.625467 0.605932 0.748706 0.071 Uiso 1 1 calc R U . . .
C2 C 0.4131(2) 0.3880(3) 0.8196(4) 0.0421(12) Uani 1 1 d . U . . .
H2 H 0.404126 0.374563 0.868827 0.051 Uiso 1 1 calc R U . . .
C63 C 0.5595(2) 0.0946(4) 0.5749(5) 0.0479(14) Uani 1 1 d . U . . .
H63 H 0.537013 0.111602 0.507061 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2315(3) 0.0532(4) 0.3610(6) 0.0510(15) Uani 1 1 d . U . . .
H27 H 0.221204 0.003787 0.346814 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2440(2) 0.1065(4) 0.0644(6) 0.0572(18) Uani 1 1 d . U . . .
H39 H 0.212190 0.090290 0.055714 0.069 Uiso 1 1 calc R U . . .
C42A C 0.4781(5) 0.1847(7) 0.3041(11) 0.039(3) Uani 0.51(2) 1 d G U P C 2
H42A H 0.468231 0.233189 0.306899 0.047 Uiso 0.51(2) 1 calc R U P C 2
C41A C 0.4473(5) 0.1271(8) 0.2999(13) 0.030(3) Uani 0.51(2) 1 d G U P C 2
C46A C 0.4617(5) 0.0561(7) 0.2958(14) 0.033(3) Uani 0.51(2) 1 d G U P C 2
H46A H 0.440746 0.016826 0.292989 0.040 Uiso 0.51(2) 1 calc R U P C 2
C45A C 0.5069(5) 0.0426(8) 0.2958(12) 0.037(3) Uani 0.51(2) 1 d G U P C 2
H45A H 0.516728 -0.005888 0.292959 0.044 Uiso 0.51(2) 1 calc R U P C 2
C44A C 0.5376(5) 0.1002(9) 0.2999(10) 0.037(3) Uani 0.51(2) 1 d G U P C 2
H44A H 0.568462 0.090936 0.299899 0.045 Uiso 0.51(2) 1 calc R U P C 2
C43A C 0.5232(5) 0.1712(8) 0.3041(10) 0.045(3) Uani 0.51(2) 1 d G U P C 2
H43A H 0.544214 0.210475 0.306869 0.053 Uiso 0.51(2) 1 calc R U P C 2
N7 N 0.3921(3) 0.0995(4) 0.7029(7) 0.082(2) Uani 1 1 d . U . . .
C19 C 0.2710(2) 0.4097(4) 0.5077(6) 0.0504(15) Uani 1 1 d . U . . .
H19 H 0.298579 0.431069 0.504312 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2875(2) 0.1115(4) 0.1626(5) 0.0483(14) Uani 1 1 d . U . . .
H40 H 0.285184 0.100900 0.221247 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3375(3) 0.1493(4) 0.0879(5) 0.0517(16) Uani 1 1 d . U . . .
H36 H 0.369429 0.163244 0.095088 0.062 Uiso 1 1 calc R U . . .
C56 C 0.6256(3) 0.3378(4) 0.8902(5) 0.0548(17) Uani 1 1 d . U . . .
H56 H 0.659053 0.358503 0.921214 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2471(3) 0.1250(4) -0.0204(6) 0.065(2) Uani 1 1 d . U . . .
H38 H 0.217052 0.123414 -0.086900 0.078 Uiso 1 1 calc R U . . .
N9A N 0.3805(3) 0.4026(4) 0.2586(5) 0.0320(14) Uani 0.6 1 d . U P D 1
C8 C 0.5923(3) 0.5079(4) 0.7437(7) 0.0624(19) Uani 1 1 d . U . . .
H8 H 0.622979 0.483900 0.793052 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2465(3) 0.4496(4) 0.5482(7) 0.0584(17) Uani 1 1 d . U . . .
H20 H 0.256713 0.498071 0.570856 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5484(3) 0.3148(5) 0.8905(6) 0.065(2) Uani 1 1 d . U . . .
H54 H 0.528676 0.319330 0.922653 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2695(3) 0.0760(4) 0.4626(6) 0.0631(19) Uani 1 1 d . U . . .
H26 H 0.283538 0.042127 0.517518 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5495(4) 0.6152(4) 0.6506(6) 0.066(2) Uani 1 1 d . U . . .
H10 H 0.550742 0.664816 0.634706 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2855(3) 0.1477(4) 0.4803(6) 0.0561(17) Uani 1 1 d . U . . .
H25 H 0.309991 0.163197 0.547963 0.067 Uiso 1 1 calc R U . . .
C13A C 0.3677(5) 0.5541(8) 0.5158(8) 0.052(3) Uani 0.435(12) 1 d G U P E 2
H13A H 0.388626 0.567952 0.585751 0.063 Uiso 0.435(12) 1 calc R U P E 2
C12A C 0.3823(4) 0.4961(7) 0.4778(9) 0.037(3) Uani 0.435(12) 1 d G U P E 2
C17A C 0.3517(4) 0.4758(6) 0.3755(9) 0.042(3) Uani 0.435(12) 1 d G U P E 2
H17A H 0.361656 0.436181 0.349560 0.050 Uiso 0.435(12) 1 calc R U P E 2
C16A C 0.3064(4) 0.5134(7) 0.3112(8) 0.046(3) Uani 0.435(12) 1 d G U P E 2
H16A H 0.285509 0.499525 0.241331 0.056 Uiso 0.435(12) 1 calc R U P E 2
C15A C 0.2918(4) 0.5714(8) 0.3492(9) 0.058(4) Uani 0.435(12) 1 d G U P E 2
H15A H 0.260920 0.597082 0.305310 0.069 Uiso 0.435(12) 1 calc R U P E 2
C14A C 0.3225(5) 0.5917(8) 0.4515(9) 0.061(3) Uani 0.435(12) 1 d G U P E 2
H14A H 0.312478 0.631297 0.477520 0.073 Uiso 0.435(12) 1 calc R U P E 2
C69 C 0.2470(4) 0.8182(6) 0.1778(9) 0.080(3) Uani 1 1 d . U . . .
H69A H 0.236024 0.808417 0.105311 0.096 Uiso 1 1 calc R U . . .
H69B H 0.223787 0.790808 0.193601 0.096 Uiso 1 1 calc R U . . .
N10A N 0.3512(3) 0.4436(5) 0.1984(6) 0.0422(18) Uani 0.6 1 d . U P D 1
N9 N 0.4285(5) 0.3475(7) 0.2671(11) 0.044(3) Uani 0.4 1 d . U P D 2
N10 N 0.4476(8) 0.3525(9) 0.2183(14) 0.064(4) Uani 0.4 1 d . U P D 2
C13 C 0.3877(3) 0.5823(5) 0.5408(6) 0.044(2) Uani 0.565(12) 1 d G U P E 1
H13 H 0.415230 0.597362 0.605953 0.053 Uiso 0.565(12) 1 calc R U P E 1
C12 C 0.3899(3) 0.5156(4) 0.5006(7) 0.040(2) Uani 0.565(12) 1 d G U P E 1
C17 C 0.3496(3) 0.4936(4) 0.4053(7) 0.039(2) Uani 0.565(12) 1 d G U P E 1
H17 H 0.351081 0.447923 0.377848 0.047 Uiso 0.565(12) 1 calc R U P E 1
C16 C 0.3070(3) 0.5384(5) 0.3501(6) 0.050(3) Uani 0.565(12) 1 d G U P E 1
H16 H 0.279412 0.523344 0.284936 0.060 Uiso 0.565(12) 1 calc R U P E 1
C15 C 0.3047(3) 0.6052(5) 0.3903(7) 0.051(3) Uani 0.565(12) 1 d G U P E 1
H15 H 0.275651 0.635774 0.352531 0.061 Uiso 0.565(12) 1 calc R U P E 1
C14 C 0.3451(4) 0.6271(5) 0.4856(7) 0.053(3) Uani 0.565(12) 1 d G U P E 1
H14 H 0.343559 0.672784 0.513039 0.064 Uiso 0.565(12) 1 calc R U P E 1
C42 C 0.4724(5) 0.2080(8) 0.2898(11) 0.035(3) Uani 0.49(2) 1 d G U P C 1
H42 H 0.459690 0.255310 0.289129 0.043 Uiso 0.49(2) 1 calc R U P C 1
C41 C 0.4454(5) 0.1473(8) 0.2913(13) 0.030(3) Uani 0.49(2) 1 d G U P C 1
C46 C 0.4640(6) 0.0781(8) 0.2923(14) 0.034(3) Uani 0.49(2) 1 d G U P C 1
H46 H 0.445577 0.036627 0.293250 0.041 Uiso 0.49(2) 1 calc R U P C 1
C45 C 0.5094(6) 0.0695(8) 0.2918(12) 0.037(3) Uani 0.49(2) 1 d G U P C 1
H45 H 0.522110 0.022197 0.292480 0.045 Uiso 0.49(2) 1 calc R U P C 1
C44 C 0.5364(5) 0.1302(9) 0.2903(10) 0.038(3) Uani 0.49(2) 1 d G U P C 1
H44 H 0.567434 0.124323 0.290035 0.046 Uiso 0.49(2) 1 calc R U P C 1
C43 C 0.5178(5) 0.1994(8) 0.2894(10) 0.040(3) Uani 0.49(2) 1 d G U P C 1
H43 H 0.536224 0.240880 0.288360 0.047 Uiso 0.49(2) 1 calc R U P C 1
C71 C 0.5055(8) 0.1300(9) 0.9851(16) 0.081(4) Uani 0.5 1 d D U P A 2
H71A H 0.530136 0.125174 1.059719 0.097 Uiso 0.5 1 calc R U P A 2
H71B H 0.482176 0.087552 0.962762 0.097 Uiso 0.5 1 calc R U P A 2
C70 C 0.4946(7) 0.1654(11) 1.0286(12) 0.097(6) Uani 0.5 1 d D U P B 1
H70A H 0.497199 0.125198 1.074177 0.117 Uiso 0.5 1 calc R U P B 1
H70B H 0.528407 0.190304 1.061763 0.117 Uiso 0.5 1 calc R U P B 1
H H 0.4140(4) 0.2777(5) 0.4818(7) 0.045(18) Uani 1 1 d D U . . .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu4 Cu1 Cu2 61.37(3) . . ?
Cu4 Cu1 Cu3 64.95(3) . . ?
Cu4 Cu1 H 40.2(3) . . ?
Cu2 Cu1 Cu3 54.32(2) . . ?
Cu2 Cu1 H 33.4(3) . . ?
Cu3 Cu1 H 32.5(3) . . ?
P1 Cu1 Cu4 126.06(5) . . ?
P1 Cu1 Cu2 81.29(4) . . ?
P1 Cu1 Cu3 122.98(5) . . ?
P1 Cu1 H 114.7(3) . . ?
N1 Cu1 Cu4 115.69(12) . . ?
N1 Cu1 Cu2 141.53(12) . . ?
N1 Cu1 Cu3 88.60(12) . . ?
N1 Cu1 P1 117.66(12) . . ?
N1 Cu1 N5 93.10(18) . . ?
N1 Cu1 H 117.1(3) . . ?
N5 Cu1 Cu4 51.54(12) . . ?
N5 Cu1 Cu2 107.70(13) . . ?
N5 Cu1 Cu3 109.56(13) . . ?
N5 Cu1 P1 117.57(14) . . ?
N5 Cu1 H 91.6(3) . . ?
Cu1 Cu4 Cu2 63.55(3) . . ?
Cu1 Cu4 Cu3 61.98(3) . . ?
Cu1 Cu4 H 40.2(3) . . ?
Cu2 Cu4 Cu3 54.03(2) . . ?
Cu2 Cu4 H 35.1(3) . . ?
Cu3 Cu4 H 30.0(3) . . ?
P4 Cu4 Cu1 123.39(5) . . ?
P4 Cu4 Cu2 123.51(5) . . ?
P4 Cu4 Cu3 79.23(4) . . ?
P4 Cu4 H 109.1(3) . . ?
N4 Cu4 Cu1 119.05(12) . . ?
N4 Cu4 Cu2 90.95(13) . . ?
N4 Cu4 Cu3 142.10(13) . . ?
N4 Cu4 P4 116.92(13) . . ?
N4 Cu4 N5 97.58(18) . . ?
N4 Cu4 H 124.0(3) . . ?
N5 Cu4 Cu1 51.94(12) . . ?
N5 Cu4 Cu2 110.04(13) . . ?
N5 Cu4 Cu3 107.24(13) . . ?
N5 Cu4 P4 113.10(14) . . ?
N5 Cu4 H 92.0(3) . . ?
Cu1 Cu2 H 33.5(3) . . ?
Cu4 Cu2 Cu1 55.08(2) . . ?
Cu4 Cu2 H 35.2(3) . . ?
Cu3 Cu2 Cu1 63.48(3) . . ?
Cu3 Cu2 Cu4 66.19(3) . . ?
Cu3 Cu2 H 40.0(3) . . ?
P2 Cu2 Cu1 126.02(5) . . ?
P2 Cu2 Cu4 80.20(4) . . ?
P2 Cu2 Cu3 127.46(5) . . ?
P2 Cu2 H 115.1(3) . . ?
N3 Cu2 Cu1 90.70(12) . . ?
N3 Cu2 Cu4 140.91(12) . . ?
N3 Cu2 Cu3 118.58(13) . . ?
N3 Cu2 P2 113.07(13) . . ?
N3 Cu2 N8 94.65(16) . . ?
N3 Cu2 H 121.7(3) . . ?
N8 Cu2 Cu1 108.53(12) . . ?
N8 Cu2 Cu4 112.63(11) . . ?
N8 Cu2 Cu3 52.00(12) . . ?
N8 Cu2 P2 116.33(13) . . ?
N8 Cu2 H 92.0(3) . . ?
Cu1 Cu3 Cu4 53.06(2) . . ?
Cu1 Cu3 H 32.5(3) . . ?
Cu4 Cu3 H 30.0(3) . . ?
Cu2 Cu3 Cu1 62.20(3) . . ?
Cu2 Cu3 Cu4 59.78(3) . . ?
Cu2 Cu3 H 40.0(3) . . ?
P3 Cu3 Cu1 81.50(4) . . ?
P3 Cu3 Cu4 123.34(4) . . ?
P3 Cu3 Cu2 130.05(5) . . ?
P3 Cu3 H 114.0(3) . . ?
N8 Cu3 Cu1 108.51(12) . . ?
N8 Cu3 Cu4 107.92(13) . . ?
N8 Cu3 Cu2 53.31(13) . . ?
N8 Cu3 P3 118.45(13) . . ?
N8 Cu3 H 93.3(3) . . ?
N2 Cu3 Cu1 138.40(14) . . ?
N2 Cu3 Cu4 87.77(14) . . ?
N2 Cu3 Cu2 113.37(14) . . ?
N2 Cu3 P3 116.53(14) . . ?
N2 Cu3 N8 95.50(17) . . ?
N2 Cu3 H 115.7(4) . . ?
C52 P4 Cu4 118.29(18) . . ?
C52 P4 C64 101.2(3) . . ?
C58 P4 Cu4 112.80(18) . . ?
C58 P4 C52 106.2(2) . . ?
C58 P4 C64 102.2(3) . . ?
C64 P4 Cu4 114.39(16) . . ?
C30 P1 Cu1 115.67(16) . . ?
C30 P1 C24 99.3(2) . . ?
C30 P1 C18 104.6(2) . . ?
C24 P1 Cu1 114.44(18) . . ?
C18 P1 Cu1 115.05(18) . . ?
C18 P1 C24 106.1(3) . . ?
C6 P3 Cu3 114.62(17) . . ?
C6 P3 C5 102.5(2) . . ?
C6 P3 C12A 113.8(5) . . ?
C6 P3 C12 101.5(3) . . ?
C5 P3 Cu3 113.93(18) . . ?
C5 P3 C12A 101.7(4) . . ?
C5 P3 C12 97.9(3) . . ?
C12A P3 Cu3 109.5(4) . . ?
C12 P3 Cu3 123.3(3) . . ?
C47 P2 Cu2 113.81(17) . . ?
C47 P2 C41A 94.6(5) . . ?
C35 P2 Cu2 110.75(19) . . ?
C35 P2 C47 105.6(3) . . ?
C35 P2 C41A 105.7(6) . . ?
C35 P2 C41 105.6(6) . . ?
C41A P2 Cu2 124.1(5) . . ?
C41 P2 Cu2 114.4(5) . . ?
C41 P2 C47 105.9(5) . . ?
F5 P5 F1 90.0(2) . . ?
F5 P5 F4 90.1(3) . . ?
F5 P5 F6 89.4(3) . . ?
F5 P5 F2 179.0(4) . . ?
F1 P5 F6 89.1(3) . . ?
F4 P5 F1 179.6(3) . . ?
F4 P5 F6 90.5(3) . . ?
F4 P5 F2 89.3(3) . . ?
F3 P5 F5 89.6(3) . . ?
F3 P5 F1 90.9(3) . . ?
F3 P5 F4 89.5(3) . . ?
F3 P5 F6 179.0(3) . . ?
F3 P5 F2 91.2(3) . . ?
F2 P5 F1 90.6(3) . . ?
F2 P5 F6 89.8(4) . . ?
C30 N3 Cu2 125.8(3) . . ?
C34 N3 Cu2 116.4(4) . . ?
C34 N3 C30 117.3(5) . . ?
Cu3 N8 Cu2 74.69(15) . . ?
N9A N8 Cu2 117.0(4) . . ?
N9A N8 Cu3 127.4(5) . . ?
N9 N8 Cu2 119.8(7) . . ?
N9 N8 Cu3 128.4(7) . . ?
C64 N2 Cu3 127.4(4) . . ?
C64 N2 C68 118.0(5) . . ?
C68 N2 Cu3 114.3(4) . . ?
C5 N1 Cu1 127.9(3) . . ?
C1 N1 Cu1 114.3(4) . . ?
C1 N1 C5 117.7(5) . . ?
C47 N4 Cu4 125.9(4) . . ?
C51 N4 Cu4 116.1(4) . . ?
C51 N4 C47 117.8(5) . . ?
Cu4 N5 Cu1 76.52(15) . . ?
N6 N5 Cu1 141.7(4) . . ?
N6 N5 Cu4 126.3(4) . . ?
N3 C30 P1 113.7(4) . . ?
N3 C30 C31 122.0(5) . . ?
C31 C30 P1 124.2(4) . . ?
N7 N6 N5 178.3(8) . . ?
C11 C6 P3 126.6(5) . . ?
C11 C6 C7 117.8(6) . . ?
C7 C6 P3 115.6(4) . . ?
C57 C52 P4 122.9(5) . . ?
C57 C52 C53 118.3(6) . . ?
C53 C52 P4 118.7(5) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C49 C48 C47 119.2(6) . . ?
N4 C47 P2 112.5(4) . . ?
N4 C47 C48 122.0(6) . . ?
C48 C47 P2 125.3(4) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C60 C59 C58 119.4(6) . . ?
N4 C51 H51 118.2 . . ?
N4 C51 C50 123.6(6) . . ?
C50 C51 H51 118.2 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C18 120.5(6) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C63 C62 C61 120.7(6) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 C52 121.3(6) . . ?
C56 C57 H57 119.3 . . ?
N1 C5 P3 114.6(4) . . ?
N1 C5 C4 122.5(5) . . ?
C4 C5 P3 122.8(4) . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.3(5) . . ?
C3 C4 H4 120.9 . . ?
N3 C34 H34 117.8 . . ?
N3 C34 C33 124.3(5) . . ?
C33 C34 H34 117.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C24 120.3(6) . . ?
C34 C33 H33 121.3 . . ?
C34 C33 C32 117.4(5) . . ?
C32 C33 H33 121.3 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.2 . . ?
C59 C58 P4 123.0(5) . . ?
C63 C58 P4 117.8(4) . . ?
C63 C58 C59 118.9(6) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(5) . . ?
C2 C1 H1 118.3 . . ?
C6 C11 H11 120.1 . . ?
C6 C11 C10 119.7(7) . . ?
C10 C11 H11 120.1 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C29 C24 P1 123.9(5) . . ?
C25 C24 P1 116.7(5) . . ?
C25 C24 C29 119.4(6) . . ?
C23 C18 P1 122.9(5) . . ?
C19 C18 P1 118.2(4) . . ?
C19 C18 C23 118.7(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.7 . . ?
C51 C50 H50 120.7 . . ?
C51 C50 C49 118.6(7) . . ?
C49 C50 H50 120.7 . . ?
C40 C35 P2 119.5(5) . . ?
C40 C35 C36 120.3(6) . . ?
C36 C35 P2 119.1(5) . . ?
N2 C64 P4 114.2(4) . . ?
N2 C64 C65 121.9(5) . . ?
C65 C64 P4 123.9(5) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 C62 118.9(6) . . ?
C60 C61 H61 120.5 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(6) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 119.0(5) . . ?
C67 C66 H66 120.5 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.3(6) . . ?
C61 C60 H60 119.4 . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.6(6) . . ?
C68 C67 H67 120.7 . . ?
N2 C68 C67 122.4(6) . . ?
N2 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H28 119.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(6) . . ?
C8 C7 H7 118.8 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(7) . . ?
C54 C53 H53 120.2 . . ?
C48 C49 C50 118.7(7) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.1(7) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C62 C63 C58 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C28 C27 H27 120.9 . . ?
C28 C27 C26 118.2(7) . . ?
C26 C27 H27 120.9 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(7) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C41A P2 114.8(6) . . ?
C46A C41A P2 125.2(6) . . ?
C46A C41A C42A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(6) . . ?
C20 C19 H19 119.4 . . ?
C35 C40 C39 119.4(7) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C35 C36 C37 118.5(7) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.3(7) . . ?
C55 C56 H56 119.8 . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
N10A N9A N8 175.5(9) . . ?
C7 C8 C9 118.7(7) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(8) . . ?
C55 C54 H54 119.4 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C12A P3 119.5(6) . . ?
C17A C12A P3 120.5(6) . . ?
C17A C12A C13A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
Cl1 C69 H69A 109.0 . . ?
Cl1 C69 H69B 109.0 . . ?
Cl2 C69 Cl1 113.1(5) . . ?
Cl2 C69 H69A 109.0 . . ?
Cl2 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
N8 N9 N10 168.3(15) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 P3 126.4(4) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 P3 113.5(4) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C41 P2 122.5(7) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P2 117.4(6) . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
Cl5 C71 H71A 108.8 . . ?
Cl5 C71 H71B 108.8 . . ?
Cl6 C71 Cl5 113.7(8) . . ?
Cl6 C71 H71A 108.8 . . ?
Cl6 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
Cl4 C70 H70A 108.5 . . ?
Cl4 C70 H70B 108.5 . . ?
Cl3 C70 Cl4 114.9(10) . . ?
Cl3 C70 H70A 108.5 . . ?
Cl3 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?
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 Cu4 2.6356(10) . ?
Cu1 Cu2 2.8776(10) . ?
Cu1 Cu3 2.9108(10) . ?
Cu1 P1 2.2019(14) . ?
Cu1 N1 2.061(4) . ?
Cu1 N5 2.134(5) . ?
Cu1 H 1.726(9) . ?
Cu4 Cu2 2.8212(10) . ?
Cu4 Cu3 2.9872(11) . ?
Cu4 P4 2.2097(14) . ?
Cu4 N4 2.055(5) . ?
Cu4 N5 2.122(4) . ?
Cu4 H 1.726(9) . ?
Cu2 Cu3 2.6423(11) . ?
Cu2 P2 2.2164(17) . ?
Cu2 N3 2.084(4) . ?
Cu2 N8 2.197(5) . ?
Cu2 H 1.724(9) . ?
Cu3 P3 2.2111(16) . ?
Cu3 N8 2.159(4) . ?
Cu3 N2 2.073(4) . ?
Cu3 H 1.724(9) . ?
P4 C52 1.827(6) . ?
P4 C58 1.823(6) . ?
P4 C64 1.846(6) . ?
P1 C30 1.827(5) . ?
P1 C24 1.837(6) . ?
P1 C18 1.830(6) . ?
P3 C6 1.817(6) . ?
P3 C5 1.836(5) . ?
P3 C12A 1.839(8) . ?
P3 C12 1.860(6) . ?
P2 C47 1.824(6) . ?
P2 C35 1.818(6) . ?
P2 C41A 1.869(12) . ?
P2 C41 1.820(13) . ?
P5 F5 1.582(4) . ?
P5 F1 1.592(4) . ?
P5 F4 1.585(4) . ?
P5 F6 1.597(5) . ?
P5 F3 1.575(5) . ?
P5 F2 1.591(5) . ?
Cl1 C69 1.749(11) . ?
Cl2 C69 1.735(11) . ?
Cl5 C71 1.737(12) . ?
N3 C30 1.356(7) . ?
N3 C34 1.342(7) . ?
N8 N9A 1.249(9) . ?
N8 N9 1.144(15) . ?
N2 C64 1.344(7) . ?
N2 C68 1.360(7) . ?
N1 C5 1.347(7) . ?
N1 C1 1.337(7) . ?
N4 C47 1.354(7) . ?
N4 C51 1.343(8) . ?
N5 N6 1.189(7) . ?
C30 C31 1.397(7) . ?
N6 N7 1.156(8) . ?
C6 C11 1.384(8) . ?
C6 C7 1.406(9) . ?
C52 C57 1.394(9) . ?
C52 C53 1.400(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.396(9) . ?
C48 C49 1.388(10) . ?
C59 H59 0.9500 . ?
C59 C58 1.407(8) . ?
C59 C60 1.387(8) . ?
C51 H51 0.9500 . ?
C51 C50 1.383(10) . ?
Cl4 C70 1.748(12) . ?
C23 H23 0.9500 . ?
C23 C18 1.391(7) . ?
C23 C22 1.389(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(10) . ?
C21 C20 1.399(10) . ?
Cl6 C71 1.732(12) . ?
C62 H62 0.9500 . ?
C62 C61 1.388(10) . ?
C62 C63 1.376(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.386(9) . ?
C5 C4 1.385(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.406(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.382(8) . ?
C29 H29 0.9500 . ?
C29 C24 1.382(8) . ?
C29 C28 1.381(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(9) . ?
C58 C63 1.379(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.428(12) . ?
Cl3 C70 1.731(13) . ?
C31 H31 0.9500 . ?
C24 C25 1.372(9) . ?
C18 C19 1.385(9) . ?
C22 H22 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.392(10) . ?
C35 C40 1.390(9) . ?
C35 C36 1.397(9) . ?
C64 C65 1.385(7) . ?
C61 H61 0.9500 . ?
C61 C60 1.373(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(10) . ?
C60 H60 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.394(8) . ?
C68 H68 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.344(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.361(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(10) . ?
C49 H49 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.381(12) . ?
C55 C54 1.380(13) . ?
C37 H37 0.9500 . ?
C37 C36 1.402(9) . ?
C37 C38 1.355(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(11) . ?
C9 C10 1.353(12) . ?
C2 H2 0.9500 . ?
C63 H63 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.432(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(9) . ?
C39 C38 1.383(13) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C42A C43A 1.3900 . ?
C41A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.393(10) . ?
C40 H40 0.9500 . ?
C36 H36 0.9500 . ?
C56 H56 0.9500 . ?
C38 H38 0.9500 . ?
N9A N10A 1.166(11) . ?
C8 H8 0.9500 . ?
C20 H20 0.9500 . ?
C54 H54 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.383(11) . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C13A C14A 1.3900 . ?
C12A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
N9 N10 1.157(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C12 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C42 C43 1.3900 . ?
C41 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C30 N3 40.1(4) . . . . ?
Cu1 P1 C30 C31 -144.8(4) . . . . ?
Cu1 P1 C24 C29 -140.8(5) . . . . ?
Cu1 P1 C24 C25 40.2(6) . . . . ?
Cu1 P1 C18 C23 -127.5(4) . . . . ?
Cu1 P1 C18 C19 47.5(5) . . . . ?
Cu1 N1 C5 P3 7.6(6) . . . . ?
Cu1 N1 C5 C4 -174.4(4) . . . . ?
Cu1 N1 C1 C2 176.1(5) . . . . ?
Cu4 P4 C52 C57 -162.9(4) . . . . ?
Cu4 P4 C52 C53 14.3(6) . . . . ?
Cu4 P4 C58 C59 -114.5(4) . . . . ?
Cu4 P4 C58 C63 60.2(5) . . . . ?
Cu4 P4 C64 N2 40.4(5) . . . . ?
Cu4 P4 C64 C65 -141.3(5) . . . . ?
Cu4 N4 C47 P2 13.2(5) . . . . ?
Cu4 N4 C47 C48 -172.2(4) . . . . ?
Cu4 N4 C51 C50 172.1(6) . . . . ?
Cu2 P2 C47 N4 -42.0(4) . . . . ?
Cu2 P2 C47 C48 143.6(4) . . . . ?
Cu2 P2 C35 C40 -74.7(6) . . . . ?
Cu2 P2 C35 C36 93.4(5) . . . . ?
Cu2 P2 C41A C42A -18.1(9) . . . . ?
Cu2 P2 C41A C46A 161.7(5) . . . . ?
Cu2 P2 C41 C42 -15.6(10) . . . . ?
Cu2 P2 C41 C46 160.1(5) . . . . ?
Cu2 N3 C30 P1 -17.5(6) . . . . ?
Cu2 N3 C30 C31 167.3(4) . . . . ?
Cu2 N3 C34 C33 -170.3(4) . . . . ?
Cu2 N8 N9 N10 177(8) . . . . ?
Cu3 P3 C6 C11 120.6(5) . . . . ?
Cu3 P3 C6 C7 -57.8(5) . . . . ?
Cu3 P3 C5 N1 -35.8(4) . . . . ?
Cu3 P3 C5 C4 146.2(4) . . . . ?
Cu3 P3 C12A C13A 173.6(6) . . . . ?
Cu3 P3 C12A C17A -7.1(8) . . . . ?
Cu3 P3 C12 C13 -169.1(4) . . . . ?
Cu3 P3 C12 C17 12.1(5) . . . . ?
Cu3 N8 N9 N10 -89(8) . . . . ?
Cu3 N2 C64 P4 -7.5(6) . . . . ?
Cu3 N2 C64 C65 174.2(5) . . . . ?
Cu3 N2 C68 C67 -173.6(6) . . . . ?
P4 C52 C57 C56 178.8(5) . . . . ?
P4 C52 C53 C54 -179.6(6) . . . . ?
P4 C58 C63 C62 -176.5(5) . . . . ?
P4 C64 C65 C66 -179.5(5) . . . . ?
P1 C30 C31 C32 -171.0(4) . . . . ?
P1 C24 C25 C26 -175.5(6) . . . . ?
P1 C18 C19 C20 -174.6(6) . . . . ?
P3 C6 C11 C10 -175.3(5) . . . . ?
P3 C6 C7 C8 176.8(6) . . . . ?
P3 C5 C4 C3 176.2(5) . . . . ?
P3 C12A C17A C16A -179.3(10) . . . . ?
P3 C12 C17 C16 178.9(6) . . . . ?
P2 C35 C40 C39 169.3(5) . . . . ?
P2 C35 C36 C37 -167.7(6) . . . . ?
P2 C41A C46A C45A -179.8(11) . . . . ?
P2 C41 C46 C45 -175.8(11) . . . . ?
N3 C30 C31 C32 3.6(8) . . . . ?
N3 C34 C33 C32 0.9(9) . . . . ?
N2 C64 C65 C66 -1.3(10) . . . . ?
N1 C5 C4 C3 -1.6(8) . . . . ?
N1 C1 C2 C3 -1.1(10) . . . . ?
N4 C51 C50 C49 1.2(12) . . . . ?
C30 P1 C24 C29 -17.0(6) . . . . ?
C30 P1 C24 C25 163.9(5) . . . . ?
C30 P1 C18 C23 104.5(5) . . . . ?
C30 P1 C18 C19 -80.6(5) . . . . ?
C30 N3 C34 C33 2.6(8) . . . . ?
C6 P3 C5 N1 -160.2(4) . . . . ?
C6 P3 C5 C4 21.8(5) . . . . ?
C6 P3 C12A C13A -56.6(8) . . . . ?
C6 P3 C12A C17A 122.7(7) . . . . ?
C6 P3 C12 C13 -39.2(6) . . . . ?
C6 P3 C12 C17 142.0(4) . . . . ?
C6 C11 C10 C9 -1.8(11) . . . . ?
C6 C7 C8 C9 -1.0(13) . . . . ?
C52 P4 C58 C59 16.6(5) . . . . ?
C52 P4 C58 C63 -168.7(5) . . . . ?
C52 P4 C64 N2 -88.0(4) . . . . ?
C52 P4 C64 C65 90.4(6) . . . . ?
C52 C57 C56 C55 -0.7(10) . . . . ?
C52 C53 C54 C55 2.1(12) . . . . ?
C47 P2 C35 C40 48.9(6) . . . . ?
C47 P2 C35 C36 -143.0(5) . . . . ?
C47 P2 C41A C42A -141.1(7) . . . . ?
C47 P2 C41A C46A 38.8(7) . . . . ?
C47 P2 C41 C42 -141.8(7) . . . . ?
C47 P2 C41 C46 33.9(7) . . . . ?
C47 N4 C51 C50 -2.3(9) . . . . ?
C47 C48 C49 C50 -1.4(10) . . . . ?
C59 C58 C63 C62 -1.7(10) . . . . ?
C51 N4 C47 P2 -173.1(4) . . . . ?
C51 N4 C47 C48 1.6(8) . . . . ?
C51 C50 C49 C48 0.8(12) . . . . ?
C23 C18 C19 C20 0.6(10) . . . . ?
C62 C61 C60 C59 -0.3(10) . . . . ?
C57 C52 C53 C54 -2.3(10) . . . . ?
C5 P3 C6 C11 -115.4(5) . . . . ?
C5 P3 C6 C7 66.2(5) . . . . ?
C5 P3 C12A C13A 52.8(8) . . . . ?
C5 P3 C12A C17A -127.9(7) . . . . ?
C5 P3 C12 C13 65.3(6) . . . . ?
C5 P3 C12 C17 -113.4(4) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C5 C4 C3 C2 -0.9(9) . . . . ?
C4 C3 C2 C1 2.2(10) . . . . ?
C34 N3 C30 P1 170.3(4) . . . . ?
C34 N3 C30 C31 -4.9(8) . . . . ?
C34 C33 C32 C31 -2.2(8) . . . . ?
C29 C24 C25 C26 5.4(11) . . . . ?
C29 C28 C27 C26 3.6(11) . . . . ?
C33 C32 C31 C30 0.0(9) . . . . ?
C58 P4 C52 C57 69.2(5) . . . . ?
C58 P4 C52 C53 -113.6(5) . . . . ?
C58 P4 C64 N2 162.6(4) . . . . ?
C58 P4 C64 C65 -19.1(6) . . . . ?
C58 C59 C60 C61 0.6(9) . . . . ?
C1 N1 C5 P3 -175.3(4) . . . . ?
C1 N1 C5 C4 2.7(8) . . . . ?
C11 C6 C7 C8 -1.7(11) . . . . ?
C24 P1 C30 N3 -82.8(4) . . . . ?
C24 P1 C30 C31 92.3(5) . . . . ?
C24 P1 C18 C23 0.1(5) . . . . ?
C24 P1 C18 C19 175.1(5) . . . . ?
C24 C29 C28 C27 0.0(11) . . . . ?
C18 P1 C30 N3 167.8(4) . . . . ?
C18 P1 C30 C31 -17.1(5) . . . . ?
C18 P1 C24 C29 91.2(5) . . . . ?
C18 P1 C24 C25 -87.8(5) . . . . ?
C18 C23 C22 C21 2.0(10) . . . . ?
C18 C19 C20 C21 1.5(11) . . . . ?
C22 C23 C18 P1 172.6(5) . . . . ?
C22 C23 C18 C19 -2.3(9) . . . . ?
C22 C21 C20 C19 -1.8(11) . . . . ?
C35 P2 C47 N4 -163.7(4) . . . . ?
C35 P2 C47 C48 21.9(5) . . . . ?
C35 P2 C41A C42A 111.3(7) . . . . ?
C35 P2 C41A C46A -68.9(8) . . . . ?
C35 P2 C41 C42 106.5(8) . . . . ?
C35 P2 C41 C46 -77.8(7) . . . . ?
C64 P4 C52 C57 -37.1(5) . . . . ?
C64 P4 C52 C53 140.1(5) . . . . ?
C64 P4 C58 C59 122.2(5) . . . . ?
C64 P4 C58 C63 -63.1(5) . . . . ?
C64 N2 C68 C67 1.5(10) . . . . ?
C64 C65 C66 C67 1.6(10) . . . . ?
C61 C62 C63 C58 2.0(11) . . . . ?
C65 C66 C67 C68 -0.3(11) . . . . ?
C66 C67 C68 N2 -1.3(11) . . . . ?
C60 C59 C58 P4 175.0(4) . . . . ?
C60 C59 C58 C63 0.4(8) . . . . ?
C68 N2 C64 P4 178.1(5) . . . . ?
C68 N2 C64 C65 -0.2(9) . . . . ?
C28 C29 C24 P1 176.3(5) . . . . ?
C28 C29 C24 C25 -4.7(10) . . . . ?
C28 C27 C26 C25 -2.9(12) . . . . ?
C7 C6 C11 C10 3.1(9) . . . . ?
C53 C52 C57 C56 1.6(9) . . . . ?
C49 C48 C47 P2 174.2(5) . . . . ?
C49 C48 C47 N4 0.2(9) . . . . ?
C63 C62 C61 C60 -1.0(10) . . . . ?
C27 C26 C25 C24 -1.7(13) . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
C41A P2 C47 N4 88.6(6) . . . . ?
C41A P2 C47 C48 -85.9(7) . . . . ?
C41A P2 C35 C40 148.4(7) . . . . ?
C41A P2 C35 C36 -43.5(7) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C41A C46A C45A C44A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C43A C42A C41A P2 179.8(10) . . . . ?
C43A C42A C41A C46A 0.0 . . . . ?
C40 C35 C36 C37 0.3(10) . . . . ?
C40 C39 C38 C37 2.6(11) . . . . ?
C36 C35 C40 C39 1.3(10) . . . . ?
C36 C37 C38 C39 -1.0(12) . . . . ?
C56 C55 C54 C53 -1.2(13) . . . . ?
C38 C37 C36 C35 -0.5(12) . . . . ?
C38 C39 C40 C35 -2.8(11) . . . . ?
C8 C9 C10 C11 -0.9(13) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C54 C55 C56 C57 0.4(12) . . . . ?
C10 C9 C8 C7 2.3(13) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C12A P3 C6 C11 -6.5(7) . . . . ?
C12A P3 C6 C7 175.1(6) . . . . ?
C12A P3 C5 N1 81.9(6) . . . . ?
C12A P3 C5 C4 -96.1(6) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C17A C16A C15A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C14A C13A C12A P3 179.3(10) . . . . ?
C14A C13A C12A C17A 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C12 P3 C6 C11 -14.6(6) . . . . ?
C12 P3 C6 C7 167.1(5) . . . . ?
C12 P3 C5 N1 96.1(5) . . . . ?
C12 P3 C5 C4 -81.9(5) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C14 C13 C12 P3 -178.7(7) . . . . ?
C14 C13 C12 C17 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C41 P2 C47 N4 84.6(7) . . . . ?
C41 P2 C47 C48 -89.9(8) . . . . ?
C41 P2 C35 C40 160.9(7) . . . . ?
C41 P2 C35 C36 -31.0(7) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C43 C42 C41 P2 175.6(11) . . . . ?
C43 C42 C41 C46 0.0 . . . . ?
