#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:51:22 +0200 (lun 05 de abr de 2021) $
#$Revision: 263766 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706700.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_7706700
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 Cl2 Cu4 N4 P4, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C70 H61 Cl6 Cu4 F6 N4 P5'
_chemical_formula_weight         1693.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-02-06
_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                 96.2320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.70320(10)
_cell_length_b                   26.1636(2)
_cell_length_c                   20.0973(2)
_cell_measurement_reflns_used    21676
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.9720
_cell_measurement_theta_min      4.0360
_cell_volume                     7162.81(10)
_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
'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00 -43.00   1.00    0.21    --  -46.62 -23.00 104.00   80
  2  ω     55.00  83.00   1.00    0.21    --   46.62  23.00 -91.00   28
  3  ω     -8.00  17.00   1.00    0.21    --   46.62 -23.00 104.00   25
  4  ω   -116.00 -90.00   1.00    0.84    --  -88.50 -23.00 104.00   26
  5  ω   -102.00 -54.00   1.00    0.84    --  -88.50  23.00 -91.00   48
  6  ω     96.00 177.00   1.00    0.84    --  110.00  23.00 -91.00   81
  7  ω     79.00 112.00   1.00    0.84    --  110.00 -23.00 104.00   33
  8  ω     36.00  61.00   1.00    0.84    --  110.00 -23.00 104.00   25
  9  ω    -58.00  27.00   1.00    0.21    --  -46.62  37.00 -30.00   85
 10  ω    -58.00  29.00   1.00    0.21    --  -46.62  23.00 -91.00   87
 11  ω     59.00  86.00   1.00    0.21    --   46.62-125.00 -60.00   27
 12  ω    -90.00 -21.00   1.00    0.84    --  -88.50 125.00-120.00   69
 13  ω     41.00 104.00   1.00    0.84    --  110.00 -94.00 -90.00   63
 14  ω     92.00 178.00   1.00    0.84    --  110.00  15.00-150.00   86
 15  ω     40.00 107.00   1.00    0.84    --  110.00 -94.00-180.00   67
 16  ω     42.00  84.00   1.00    0.84    --  110.00 -45.00  30.00   42
 17  ω     41.00  91.00   1.00    0.84    --  110.00 -94.00 120.00   50
 18  ω     94.00 124.00   1.00    0.84    --  110.00 -45.00  30.00   30
 19  ω     42.00 109.00   1.00    0.84    --  110.00 -94.00   0.00   67
 20  ω     98.00 128.00   1.00    0.84    --  110.00 -77.00-180.00   30
 21  ω     52.00  90.00   1.00    0.84    --  110.00 -77.00-180.00   38
 22  ω     84.00 109.00   1.00    0.84    --  110.00 -94.00  60.00   25
;
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.166
_diffrn_reflns_theta_min         3.658
_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49869
_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    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         14835
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0375
_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)+(0.0400P)²+9.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12352
_reflns_number_total             14835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00031d3.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7706697--7706707.cif.'
_cod_original_cell_volume        7162.80(10)
_cod_database_code               7706700
_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   0.437
_shelx_estimated_absorpt_t_min   0.437
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H71C)=Sof(H71D)=Sof(Cl4B)=1-FVAR(1)
 Sof(H71A)=Sof(H71B)=Sof(Cl4A)=FVAR(1)
 Sof(Cl5A)=Sof(Cl6B)=Sof(C70)=Sof(H70A)=Sof(H70B)=1-FVAR(2)
 Sof(Cl5B)=Sof(Cl6A)=Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C71(H71C,H71D), C71(H71A,H71B), C70(H70A,H70B), C69(H69A,H69B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.48203(2) 0.35969(2) 0.17668(2) 0.01828(8) Uani 1 1 d . . . . .
H H 0.503(3) 0.3944(15) 0.2519(18) 0.048(11) Uani 1 1 d . U . . .
Cu2 Cu 0.60167(2) 0.42753(2) 0.23617(2) 0.01933(8) Uani 1 1 d . . . . .
Cu3 Cu 0.52727(3) 0.36343(2) 0.32654(2) 0.01908(8) Uani 1 1 d . . . . .
Cu4 Cu 0.40116(3) 0.43031(2) 0.26439(2) 0.02059(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38985(4) 0.39908(2) 0.37720(3) 0.02435(12) Uani 1 1 d . . . . .
Cl2 Cl 0.61670(4) 0.39472(2) 0.12278(3) 0.02120(11) Uani 1 1 d . . . . .
P1 P 0.33687(4) 0.37248(2) 0.12073(3) 0.01880(12) Uani 1 1 d . . . . .
P2 P 0.73585(4) 0.41900(2) 0.30774(3) 0.01894(12) Uani 1 1 d . . . . .
P3 P 0.52074(4) 0.27997(2) 0.30909(3) 0.01689(11) Uani 1 1 d . . . . .
P4 P 0.42904(5) 0.51346(2) 0.26095(3) 0.01983(12) Uani 1 1 d . . . . .
N1 N 0.53985(15) 0.28663(7) 0.17809(10) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.59075(15) 0.50135(7) 0.19959(10) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.62846(15) 0.38731(7) 0.40338(10) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.26190(15) 0.40567(8) 0.23008(11) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.5667(2) 0.27187(10) 0.11870(13) 0.0278(5) Uani 1 1 d . . . . .
H1 H 0.540730 0.289791 0.079633 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6304(2) 0.23177(10) 0.11197(14) 0.0316(6) Uani 1 1 d . . . . .
H2 H 0.648091 0.222551 0.069153 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6680(2) 0.20534(10) 0.16828(14) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.714189 0.178581 0.165188 0.035 Uiso 1 1 calc R U . . .
C4 C 0.63733(19) 0.21850(9) 0.22972(14) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.660020 0.199865 0.268940 0.030 Uiso 1 1 calc R U . . .
C5 C 0.57300(17) 0.25927(9) 0.23302(12) 0.0198(5) Uani 1 1 d . . . . .
C6 C 0.58944(18) 0.24207(9) 0.37432(12) 0.0209(5) Uani 1 1 d . . . . .
C7 C 0.6884(2) 0.25400(11) 0.39087(14) 0.0308(6) Uani 1 1 d . . . . .
H7 H 0.717873 0.280210 0.367134 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7442(2) 0.22778(12) 0.44186(16) 0.0376(7) Uani 1 1 d . . . . .
H8 H 0.811455 0.236104 0.452843 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7013(2) 0.18932(11) 0.47683(14) 0.0354(6) Uani 1 1 d . . . . .
H9 H 0.739448 0.170993 0.511226 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6031(2) 0.17801(10) 0.46116(13) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.573803 0.151785 0.484967 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5468(2) 0.20454(9) 0.41104(12) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.478789 0.197109 0.401687 0.030 Uiso 1 1 calc R U . . .
C12 C 0.39930(18) 0.25078(9) 0.29206(12) 0.0203(5) Uani 1 1 d . . . . .
C13 C 0.3883(2) 0.20062(10) 0.26834(14) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.444691 0.180263 0.264059 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2952(2) 0.18047(12) 0.25101(15) 0.0364(7) Uani 1 1 d . . . . .
H14 H 0.288157 0.146351 0.235056 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2127(2) 0.20992(12) 0.25690(14) 0.0347(6) Uani 1 1 d . . . . .
H15 H 0.149091 0.196249 0.244424 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2232(2) 0.25928(11) 0.28101(14) 0.0316(6) Uani 1 1 d . . . . .
H16 H 0.166562 0.279373 0.285523 0.038 Uiso 1 1 calc R U . . .
C17 C 0.31614(18) 0.27985(10) 0.29877(13) 0.0242(5) Uani 1 1 d . . . . .
H17 H 0.322641 0.313785 0.315469 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6070(2) 0.37789(10) 0.46593(13) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.549027 0.359243 0.471751 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6661(2) 0.39432(10) 0.52234(13) 0.0296(6) Uani 1 1 d . . . . .
H19 H 0.648739 0.387089 0.565845 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7502(2) 0.42118(11) 0.51433(14) 0.0305(6) Uani 1 1 d . . . . .
H20 H 0.791471 0.432939 0.552261 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7741(2) 0.43098(10) 0.44994(13) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.831859 0.449522 0.443260 0.032 Uiso 1 1 calc R U . . .
C22 C 0.71205(18) 0.41314(9) 0.39568(12) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.81377(18) 0.47515(9) 0.30675(13) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.78763(19) 0.52009(10) 0.33772(13) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.732916 0.520285 0.362985 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8416(2) 0.56474(10) 0.33169(15) 0.0330(6) Uani 1 1 d . . . . .
H25 H 0.824920 0.594940 0.354126 0.040 Uiso 1 1 calc R U . . .
C26 C 0.9191(2) 0.56520(11) 0.29331(18) 0.0395(7) Uani 1 1 d . . . . .
H26 H 0.955815 0.595648 0.289534 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9434(2) 0.52121(11) 0.26014(18) 0.0379(7) Uani 1 1 d . . . . .
H27 H 0.996016 0.521785 0.232976 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8907(2) 0.47613(11) 0.26669(15) 0.0310(6) Uani 1 1 d . . . . .
H28 H 0.907306 0.446101 0.243831 0.037 Uiso 1 1 calc R U . . .
C29 C 0.81574(17) 0.36358(9) 0.30023(12) 0.0213(5) Uani 1 1 d . . . . .
C30 C 0.88717(19) 0.34883(10) 0.35158(14) 0.0269(5) Uani 1 1 d . . . . .
H30 H 0.898337 0.368929 0.391038 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9419(2) 0.30470(11) 0.34490(15) 0.0315(6) Uani 1 1 d . . . . .
H31 H 0.989711 0.294421 0.380164 0.038 Uiso 1 1 calc R U . . .
C32 C 0.9270(2) 0.27563(10) 0.28691(15) 0.0312(6) Uani 1 1 d . . . . .
H32 H 0.964613 0.245556 0.282479 0.037 Uiso 1 1 calc R U . . .
C33 C 0.85707(19) 0.29056(10) 0.23538(15) 0.0290(6) Uani 1 1 d . . . . .
H33 H 0.847251 0.270835 0.195524 0.035 Uiso 1 1 calc R U . . .
C34 C 0.80158(18) 0.33417(9) 0.24200(13) 0.0237(5) Uani 1 1 d . . . . .
H34 H 0.753593 0.344134 0.206696 0.028 Uiso 1 1 calc R U . . .
C35 C 0.66424(19) 0.51459(9) 0.16428(12) 0.0234(5) Uani 1 1 d . . . . .
H35 H 0.718979 0.492279 0.164507 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6641(2) 0.55923(10) 0.12751(14) 0.0320(6) Uani 1 1 d . . . . .
H36 H 0.717589 0.567715 0.103270 0.038 Uiso 1 1 calc R U . . .
C37 C 0.5842(3) 0.59094(11) 0.12708(16) 0.0403(8) Uani 1 1 d . . . . .
H37 H 0.580848 0.621407 0.101205 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5088(2) 0.57843(10) 0.16434(15) 0.0345(6) Uani 1 1 d . . . . .
H38 H 0.453551 0.600322 0.164776 0.041 Uiso 1 1 calc R U . . .
C39 C 0.51463(19) 0.53353(9) 0.20112(12) 0.0222(5) Uani 1 1 d . . . . .
C40 C 0.31894(19) 0.55206(9) 0.24199(12) 0.0229(5) Uani 1 1 d . . . . .
C41 C 0.2775(2) 0.56121(14) 0.17704(15) 0.0446(8) Uani 1 1 d . . . . .
H41 H 0.308442 0.548560 0.140307 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1906(3) 0.58892(16) 0.16564(17) 0.0504(9) Uani 1 1 d . . . . .
H42 H 0.163121 0.595785 0.121081 0.060 Uiso 1 1 calc R U . . .
C43 C 0.1442(2) 0.60644(11) 0.21872(17) 0.0373(7) Uani 1 1 d . . . . .
H43 H 0.086327 0.626481 0.210703 0.045 Uiso 1 1 calc R U . . .
C44 C 0.1816(2) 0.59496(11) 0.28334(16) 0.0334(6) Uani 1 1 d . . . . .
H44 H 0.147862 0.605523 0.319844 0.040 Uiso 1 1 calc R U . . .
C45 C 0.26859(19) 0.56799(10) 0.29490(14) 0.0276(5) Uani 1 1 d . . . . .
H45 H 0.294349 0.560224 0.339548 0.033 Uiso 1 1 calc R U . . .
C46 C 0.49073(18) 0.54513(9) 0.33536(12) 0.0218(5) Uani 1 1 d . . . . .
C47 C 0.5080(2) 0.59766(10) 0.33429(13) 0.0277(5) Uani 1 1 d . . . . .
H47 H 0.484112 0.617111 0.296050 0.033 Uiso 1 1 calc R U . . .
C48 C 0.5598(2) 0.62170(11) 0.38860(14) 0.0324(6) Uani 1 1 d . . . . .
H48 H 0.572218 0.657386 0.387188 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5937(2) 0.59351(11) 0.44524(14) 0.0318(6) Uani 1 1 d . . . . .
H49 H 0.629144 0.609843 0.482554 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5752(2) 0.54148(11) 0.44678(13) 0.0309(6) Uani 1 1 d . . . . .
H50 H 0.597661 0.522253 0.485542 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5243(2) 0.51718(10) 0.39226(13) 0.0255(5) Uani 1 1 d . . . . .
H51 H 0.512294 0.481460 0.393757 0.031 Uiso 1 1 calc R U . . .
C52 C 0.1923(2) 0.41458(11) 0.27093(14) 0.0307(6) Uani 1 1 d . . . . .
H52 H 0.208205 0.435371 0.309325 0.037 Uiso 1 1 calc R U . . .
C53 C 0.0983(2) 0.39471(13) 0.25939(16) 0.0379(7) Uani 1 1 d . . . . .
H53 H 0.050862 0.401705 0.289321 0.045 Uiso 1 1 calc R U . . .
C54 C 0.0749(2) 0.36465(13) 0.20377(16) 0.0375(7) Uani 1 1 d . . . . .
H54 H 0.011057 0.350322 0.195029 0.045 Uiso 1 1 calc R U . . .
C55 C 0.14542(19) 0.35545(11) 0.16051(14) 0.0304(6) Uani 1 1 d . . . . .
H55 H 0.130622 0.334837 0.121814 0.037 Uiso 1 1 calc R U . . .
C56 C 0.23785(18) 0.37692(9) 0.17486(12) 0.0226(5) Uani 1 1 d . . . . .
C57 C 0.30004(18) 0.32074(9) 0.06273(12) 0.0222(5) Uani 1 1 d . . . . .
C58 C 0.2871(2) 0.27172(10) 0.08822(14) 0.0295(6) Uani 1 1 d . . . . .
H58 H 0.290763 0.266566 0.135222 0.035 Uiso 1 1 calc R U . . .
C59 C 0.2688(2) 0.23050(11) 0.04486(15) 0.0350(6) Uani 1 1 d . . . . .
H59 H 0.258028 0.197456 0.062249 0.042 Uiso 1 1 calc R U . . .
C60 C 0.2662(2) 0.23760(12) -0.02362(15) 0.0363(6) Uani 1 1 d . . . . .
H60 H 0.254927 0.209337 -0.053132 0.044 Uiso 1 1 calc R U . . .
C61 C 0.2800(2) 0.28600(12) -0.04902(14) 0.0349(6) Uani 1 1 d . . . . .
H61 H 0.278559 0.290783 -0.095970 0.042 Uiso 1 1 calc R U . . .
C62 C 0.2958(2) 0.32751(10) -0.00621(13) 0.0271(5) Uani 1 1 d . . . . .
H62 H 0.303815 0.360686 -0.024049 0.033 Uiso 1 1 calc R U . . .
C63 C 0.31298(18) 0.43121(9) 0.07170(12) 0.0223(5) Uani 1 1 d . . . . .
C64 C 0.21781(19) 0.44549(11) 0.04702(14) 0.0285(5) Uani 1 1 d . . . . .
H64 H 0.164096 0.424017 0.054324 0.034 Uiso 1 1 calc R U . . .
C65 C 0.2011(2) 0.49088(11) 0.01185(14) 0.0326(6) Uani 1 1 d . . . . .
H65 H 0.135984 0.500554 -0.004328 0.039 Uiso 1 1 calc R U . . .
C66 C 0.2793(2) 0.52214(10) 0.00029(13) 0.0298(6) Uani 1 1 d . . . . .
H66 H 0.267834 0.553028 -0.024179 0.036 Uiso 1 1 calc R U . . .
C67 C 0.3738(2) 0.50825(10) 0.02444(13) 0.0265(5) Uani 1 1 d . . . . .
H67 H 0.427335 0.529683 0.016586 0.032 Uiso 1 1 calc R U . . .
C68 C 0.39105(18) 0.46286(9) 0.06035(12) 0.0224(5) Uani 1 1 d . . . . .
H68 H 0.456154 0.453576 0.077040 0.027 Uiso 1 1 calc R U . . .
Cl3 Cl 0.96256(7) 0.12989(4) 0.51237(6) 0.0663(3) Uani 1 1 d . . . . .
C71 C 1.0272(3) 0.17710(18) 0.4726(3) 0.0706(12) Uani 1 1 d . . . . .
H71C H 1.085722 0.188045 0.502401 0.085 Uiso 0.730(19) 1 calc R U P A 2
H71D H 0.984726 0.207306 0.462223 0.085 Uiso 0.730(19) 1 calc R U P A 2
H71A H 0.994804 0.210387 0.478402 0.085 Uiso 0.270(19) 1 calc R U P A 1
H71B H 1.094291 0.179308 0.496239 0.085 Uiso 0.270(19) 1 calc R U P A 1
Cl4A Cl 1.0362(15) 0.1696(4) 0.3960(6) 0.088(4) Uani 0.270(19) 1 d . . P A 1
Cl4B Cl 1.0644(3) 0.1500(5) 0.3955(2) 0.115(2) Uani 0.730(19) 1 d . . P A 2
Cl5A Cl 1.02967(14) 0.48073(7) 0.43290(12) 0.0804(8) Uani 0.654(3) 1 d . . P B
2
Cl5B Cl 1.1164(3) 0.38735(10) 0.47105(19) 0.0629(12) Uani 0.346(3) 1 d . . P B
1
Cl6A Cl 1.0835(2) 0.48428(9) 0.40079(13) 0.0436(8) Uani 0.346(3) 1 d . . P B 1
Cl6B Cl 1.1734(2) 0.40265(15) 0.45699(13) 0.1199(13) Uani 0.654(3) 1 d . . P B
2
C70 C 1.0744(4) 0.4306(2) 0.4869(3) 0.0476(13) Uani 0.654(3) 1 d . . P B 2
H70A H 1.093568 0.444236 0.532338 0.057 Uiso 0.654(3) 1 calc R U P B 2
H70B H 1.022098 0.404793 0.489821 0.057 Uiso 0.654(3) 1 calc R U P B 2
C69 C 1.1628(7) 0.4481(4) 0.4565(5) 0.042(2) Uani 0.346(3) 1 d . . P B 1
H69A H 1.226645 0.444472 0.438092 0.050 Uiso 0.346(3) 1 calc R U P B 1
H69B H 1.174695 0.466647 0.499548 0.050 Uiso 0.346(3) 1 calc R U P B 1
P5 P 0.97279(5) 0.30436(3) 0.59294(4) 0.03059(15) Uani 1 1 d . . . . .
F1 F 0.93703(17) 0.36205(8) 0.58061(11) 0.0571(6) Uani 1 1 d . . . . .
F2 F 0.97716(17) 0.29724(9) 0.51452(10) 0.0608(6) Uani 1 1 d . . . . .
F3 F 1.08267(13) 0.32419(8) 0.60143(11) 0.0507(5) Uani 1 1 d . . . . .
F4 F 1.01083(19) 0.24753(7) 0.60721(13) 0.0633(6) Uani 1 1 d . . . . .
F5 F 0.96772(14) 0.31194(7) 0.67170(9) 0.0426(4) Uani 1 1 d . . . . .
F6 F 0.86290(15) 0.28497(12) 0.58575(11) 0.0724(8) Uani 1 1 d . . . . .
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
Cu2 Cu1 H 39.0(11) . . ?
Cu2 Cu1 Cu3 57.980(12) . . ?
Cu2 Cu1 Cu4 62.957(13) . . ?
Cu3 Cu1 H 29.2(12) . . ?
Cu4 Cu1 H 34.3(12) . . ?
Cu4 Cu1 Cu3 54.090(11) . . ?
Cl2 Cu1 H 97.5(11) . . ?
Cl2 Cu1 Cu2 58.458(17) . . ?
Cl2 Cu1 Cu3 110.574(19) . . ?
Cl2 Cu1 Cu4 113.385(19) . . ?
P1 Cu1 H 114.4(12) . . ?
P1 Cu1 Cu2 128.10(2) . . ?
P1 Cu1 Cu3 125.63(2) . . ?
P1 Cu1 Cu4 80.06(2) . . ?
P1 Cu1 Cl2 113.87(2) . . ?
N1 Cu1 H 116.0(12) . . ?
N1 Cu1 Cu2 113.62(6) . . ?
N1 Cu1 Cu3 88.82(6) . . ?
N1 Cu1 Cu4 139.67(6) . . ?
N1 Cu1 Cl2 92.67(6) . . ?
N1 Cu1 P1 118.10(6) . . ?
Cu1 Cu2 H 41.6(13) . . ?
Cu1 Cu2 Cu3 68.221(13) . . ?
Cu1 Cu2 Cu4 62.671(13) . . ?
Cu3 Cu2 H 35.9(13) . . ?
Cu3 Cu2 Cu4 56.789(12) . . ?
Cu4 Cu2 H 32.8(13) . . ?
Cl2 Cu2 Cu1 56.781(16) . . ?
Cl2 Cu2 H 98.3(13) . . ?
Cl2 Cu2 Cu3 118.213(19) . . ?
Cl2 Cu2 Cu4 111.714(19) . . ?
P2 Cu2 Cu1 131.46(2) . . ?
P2 Cu2 H 117.3(12) . . ?
P2 Cu2 Cu3 81.43(2) . . ?
P2 Cu2 Cu4 128.23(2) . . ?
P2 Cu2 Cl2 114.69(2) . . ?
N2 Cu2 Cu1 117.01(6) . . ?
N2 Cu2 H 121.6(13) . . ?
N2 Cu2 Cu3 141.98(6) . . ?
N2 Cu2 Cu4 90.73(6) . . ?
N2 Cu2 Cl2 90.39(6) . . ?
N2 Cu2 P2 110.34(6) . . ?
Cu1 Cu3 H 30.2(13) . . ?
Cu2 Cu3 Cu1 53.800(11) . . ?
Cu2 Cu3 H 35.0(12) . . ?
Cu4 Cu3 Cu1 60.067(12) . . ?
Cu4 Cu3 H 38.9(12) . . ?
Cu4 Cu3 Cu2 63.831(13) . . ?
Cl1 Cu3 Cu1 110.363(19) . . ?
Cl1 Cu3 H 95.7(12) . . ?
Cl1 Cu3 Cu2 113.82(2) . . ?
Cl1 Cu3 Cu4 56.738(17) . . ?
P3 Cu3 Cu1 78.981(19) . . ?
P3 Cu3 H 109.2(13) . . ?
P3 Cu3 Cu2 120.61(2) . . ?
P3 Cu3 Cu4 124.01(2) . . ?
P3 Cu3 Cl1 115.26(2) . . ?
N3 Cu3 Cu1 144.07(6) . . ?
N3 Cu3 H 124.7(13) . . ?
N3 Cu3 Cu2 92.44(6) . . ?
N3 Cu3 Cu4 120.07(6) . . ?
N3 Cu3 Cl1 93.38(6) . . ?
N3 Cu3 P3 115.54(6) . . ?
Cu1 Cu4 H 35.2(13) . . ?
Cu1 Cu4 Cu2 54.372(11) . . ?
Cu2 Cu4 H 31.7(12) . . ?
Cu3 Cu4 Cu1 65.843(13) . . ?
Cu3 Cu4 H 38.5(12) . . ?
Cu3 Cu4 Cu2 59.380(12) . . ?
Cl1 Cu4 Cu1 115.22(2) . . ?
Cl1 Cu4 H 95.0(12) . . ?
Cl1 Cu4 Cu2 109.61(2) . . ?
Cl1 Cu4 Cu3 56.450(17) . . ?
P4 Cu4 Cu1 122.45(2) . . ?
P4 Cu4 H 112.8(12) . . ?
P4 Cu4 Cu2 81.15(2) . . ?
P4 Cu4 Cu3 123.62(2) . . ?
P4 Cu4 Cl1 112.87(3) . . ?
N4 Cu4 Cu1 89.91(6) . . ?
N4 Cu4 H 121.0(13) . . ?
N4 Cu4 Cu2 143.00(6) . . ?
N4 Cu4 Cu3 118.69(6) . . ?
N4 Cu4 Cl1 93.24(6) . . ?
N4 Cu4 P4 117.01(6) . . ?
Cu3 Cl1 Cu4 66.812(18) . . ?
Cu1 Cl2 Cu2 64.760(17) . . ?
C56 P1 Cu1 113.12(8) . . ?
C56 P1 C63 99.51(11) . . ?
C57 P1 Cu1 112.71(8) . . ?
C57 P1 C56 104.80(12) . . ?
C57 P1 C63 104.93(11) . . ?
C63 P1 Cu1 120.00(8) . . ?
C22 P2 Cu2 114.24(8) . . ?
C23 P2 Cu2 110.98(8) . . ?
C23 P2 C22 104.10(11) . . ?
C23 P2 C29 106.36(11) . . ?
C29 P2 Cu2 119.11(8) . . ?
C29 P2 C22 100.55(11) . . ?
C5 P3 Cu3 114.20(8) . . ?
C6 P3 Cu3 114.48(8) . . ?
C6 P3 C5 102.73(11) . . ?
C6 P3 C12 107.20(11) . . ?
C12 P3 Cu3 117.53(8) . . ?
C12 P3 C5 98.62(11) . . ?
C39 P4 Cu4 115.13(8) . . ?
C40 P4 Cu4 114.21(8) . . ?
C40 P4 C39 106.06(11) . . ?
C40 P4 C46 102.60(11) . . ?
C46 P4 Cu4 119.01(8) . . ?
C46 P4 C39 97.67(11) . . ?
C1 N1 Cu1 113.27(16) . . ?
C1 N1 C5 118.2(2) . . ?
C5 N1 Cu1 126.49(16) . . ?
C35 N2 Cu2 113.62(16) . . ?
C35 N2 C39 118.7(2) . . ?
C39 N2 Cu2 127.16(17) . . ?
C18 N3 Cu3 116.61(17) . . ?
C18 N3 C22 118.2(2) . . ?
C22 N3 Cu3 125.15(17) . . ?
C52 N4 Cu4 115.74(19) . . ?
C52 N4 C56 118.1(2) . . ?
C56 N4 Cu4 125.68(17) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 P3 113.34(17) . . ?
N1 C5 C4 121.7(2) . . ?
C4 C5 P3 124.89(19) . . ?
C7 C6 P3 117.53(19) . . ?
C11 C6 P3 123.39(19) . . ?
C11 C6 C7 118.9(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C13 C12 P3 121.18(19) . . ?
C17 C12 P3 119.51(18) . . ?
C17 C12 C13 119.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.0(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N3 C18 H18 118.7 . . ?
N3 C18 C19 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
N3 C22 P2 113.10(17) . . ?
N3 C22 C21 122.1(2) . . ?
C21 C22 P2 124.7(2) . . ?
C24 C23 P2 119.8(2) . . ?
C28 C23 P2 120.2(2) . . ?
C28 C23 C24 119.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.1(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P2 122.3(2) . . ?
C34 C29 P2 118.36(19) . . ?
C34 C29 C30 119.3(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
N2 C35 H35 118.5 . . ?
N2 C35 C36 123.0(2) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
N2 C39 P4 112.75(17) . . ?
N2 C39 C38 121.3(2) . . ?
C38 C39 P4 125.8(2) . . ?
C41 C40 P4 122.6(2) . . ?
C41 C40 C45 118.7(2) . . ?
C45 C40 P4 118.3(2) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 H45 119.5 . . ?
C47 C46 P4 119.78(19) . . ?
C51 C46 P4 120.94(19) . . ?
C51 C46 C47 119.2(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(2) . . ?
C50 C51 H51 120.0 . . ?
N4 C52 H52 118.6 . . ?
N4 C52 C53 122.8(3) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.8(3) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.8(3) . . ?
C56 C55 H55 120.6 . . ?
N4 C56 P1 113.10(18) . . ?
N4 C56 C55 122.1(2) . . ?
C55 C56 P1 124.7(2) . . ?
C58 C57 P1 118.95(19) . . ?
C62 C57 P1 121.42(19) . . ?
C62 C57 C58 119.2(2) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.1(3) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 119.9(3) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(3) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.3(2) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 P1 121.37(19) . . ?
C68 C63 P1 119.39(19) . . ?
C68 C63 C64 119.2(2) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(2) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.3(2) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 120.1(2) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
Cl3 C71 H71C 110.0 . . ?
Cl3 C71 H71D 110.0 . . ?
Cl3 C71 H71A 108.0 . . ?
Cl3 C71 H71B 108.0 . . ?
Cl3 C71 Cl4B 108.3(4) . . ?
H71C C71 H71D 108.4 . . ?
H71A C71 H71B 107.3 . . ?
Cl4A C71 Cl3 117.0(5) . . ?
Cl4A C71 H71A 108.0 . . ?
Cl4A C71 H71B 108.0 . . ?
Cl4B C71 H71C 110.0 . . ?
Cl4B C71 H71D 110.0 . . ?
Cl5A C70 H70A 109.7 . . ?
Cl5A C70 H70B 109.7 . . ?
Cl6B C70 Cl5A 109.7(3) . . ?
Cl6B C70 H70A 109.7 . . ?
Cl6B C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
Cl5B C69 Cl6A 112.7(5) . . ?
Cl5B C69 H69A 109.0 . . ?
Cl5B C69 H69B 109.0 . . ?
Cl6A C69 H69A 109.0 . . ?
Cl6A C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
F1 P5 F5 89.47(11) . . ?
F2 P5 F1 90.06(13) . . ?
F2 P5 F5 179.49(14) . . ?
F3 P5 F1 88.82(12) . . ?
F3 P5 F2 90.43(12) . . ?
F3 P5 F4 89.86(12) . . ?
F3 P5 F5 89.75(11) . . ?
F4 P5 F1 178.13(14) . . ?
F4 P5 F2 91.27(13) . . ?
F4 P5 F5 89.20(12) . . ?
F6 P5 F1 90.92(15) . . ?
F6 P5 F2 90.56(12) . . ?
F6 P5 F3 178.97(14) . . ?
F6 P5 F4 90.38(15) . . ?
F6 P5 F5 89.26(11) . . ?
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 H 1.76(4) . ?
Cu1 Cu2 2.6157(5) . ?
Cu1 Cu3 3.0100(5) . ?
Cu1 Cu4 2.8589(5) . ?
Cu1 Cl2 2.4192(6) . ?
Cu1 P1 2.2016(7) . ?
Cu1 N1 2.068(2) . ?
Cu2 H 1.67(3) . ?
Cu2 Cu3 2.7483(5) . ?
Cu2 Cu4 2.8662(5) . ?
Cu2 Cl2 2.4645(6) . ?
Cu2 P2 2.2194(7) . ?
Cu2 N2 2.066(2) . ?
Cu3 H 1.71(4) . ?
Cu3 Cu4 2.6719(5) . ?
Cu3 Cl1 2.4225(7) . ?
Cu3 P3 2.2119(6) . ?
Cu3 N3 2.057(2) . ?
Cu4 H 1.72(4) . ?
Cu4 Cl1 2.4305(7) . ?
Cu4 P4 2.2113(7) . ?
Cu4 N4 2.061(2) . ?
P1 C56 1.833(3) . ?
P1 C57 1.822(3) . ?
P1 C63 1.836(2) . ?
P2 C22 1.838(3) . ?
P2 C23 1.817(3) . ?
P2 C29 1.833(2) . ?
P3 C5 1.839(2) . ?
P3 C6 1.822(2) . ?
P3 C12 1.829(2) . ?
P4 C39 1.845(3) . ?
P4 C40 1.821(3) . ?
P4 C46 1.834(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.352(3) . ?
N2 C35 1.339(3) . ?
N2 C39 1.343(3) . ?
N3 C18 1.345(3) . ?
N3 C22 1.353(3) . ?
N4 C52 1.345(3) . ?
N4 C56 1.352(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C6 C7 1.396(4) . ?
C6 C11 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 C17 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C23 C24 1.395(4) . ?
C23 C28 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(4) . ?
C29 C34 1.396(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C40 C41 1.387(4) . ?
C40 C45 1.393(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(4) . ?
C46 C51 1.393(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.385(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(4) . ?
C57 C58 1.400(3) . ?
C57 C62 1.392(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(4) . ?
C63 C68 1.391(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(3) . ?
C68 H68 0.9500 . ?
Cl3 C71 1.761(5) . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl4A 1.569(16) . ?
C71 Cl4B 1.826(7) . ?
Cl5A C70 1.769(5) . ?
Cl5B C69 1.749(10) . ?
Cl6A C69 1.750(9) . ?
Cl6B C70 1.707(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
P5 F1 1.598(2) . ?
P5 F2 1.595(2) . ?
P5 F3 1.5841(19) . ?
P5 F4 1.591(2) . ?
P5 F5 1.6042(19) . ?
P5 F6 1.581(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C56 N4 43.36(19) . . . . ?
Cu1 P1 C56 C55 -139.5(2) . . . . ?
Cu1 P1 C57 C58 62.8(2) . . . . ?
Cu1 P1 C57 C62 -109.6(2) . . . . ?
Cu1 P1 C63 C64 -166.83(19) . . . . ?
Cu1 P1 C63 C68 11.5(2) . . . . ?
Cu1 N1 C1 C2 161.5(2) . . . . ?
Cu1 N1 C5 P3 23.0(3) . . . . ?
Cu1 N1 C5 C4 -159.35(18) . . . . ?
Cu2 P2 C22 N3 34.80(19) . . . . ?
Cu2 P2 C22 C21 -147.90(19) . . . . ?
Cu2 P2 C23 C24 75.1(2) . . . . ?
Cu2 P2 C23 C28 -94.9(2) . . . . ?
Cu2 P2 C29 C30 -164.35(18) . . . . ?
Cu2 P2 C29 C34 13.1(2) . . . . ?
Cu2 N2 C35 C36 170.5(2) . . . . ?
Cu2 N2 C39 P4 16.4(3) . . . . ?
Cu2 N2 C39 C38 -168.1(2) . . . . ?
Cu3 P3 C5 N1 -48.83(19) . . . . ?
Cu3 P3 C5 C4 133.58(19) . . . . ?
Cu3 P3 C6 C7 -54.2(2) . . . . ?
Cu3 P3 C6 C11 121.34(19) . . . . ?
Cu3 P3 C12 C13 167.94(18) . . . . ?
Cu3 P3 C12 C17 -8.0(2) . . . . ?
Cu3 N3 C18 C19 -176.5(2) . . . . ?
Cu3 N3 C22 P2 -6.8(3) . . . . ?
Cu3 N3 C22 C21 175.80(18) . . . . ?
Cu4 P4 C39 N2 -39.6(2) . . . . ?
Cu4 P4 C39 C38 145.1(2) . . . . ?
Cu4 P4 C40 C41 -84.3(3) . . . . ?
Cu4 P4 C40 C45 88.2(2) . . . . ?
Cu4 P4 C46 C47 -179.35(17) . . . . ?
Cu4 P4 C46 C51 3.3(2) . . . . ?
Cu4 N4 C52 C53 -171.4(2) . . . . ?
Cu4 N4 C56 P1 -12.7(3) . . . . ?
Cu4 N4 C56 C55 170.08(19) . . . . ?
P1 C57 C58 C59 -173.5(2) . . . . ?
P1 C57 C62 C61 171.7(2) . . . . ?
P1 C63 C64 C65 178.0(2) . . . . ?
P1 C63 C68 C67 -178.54(19) . . . . ?
P2 C23 C24 C25 -173.8(2) . . . . ?
P2 C23 C28 C27 172.8(2) . . . . ?
P2 C29 C30 C31 176.2(2) . . . . ?
P2 C29 C34 C33 -176.95(19) . . . . ?
P3 C6 C7 C8 177.7(2) . . . . ?
P3 C6 C11 C10 -178.4(2) . . . . ?
P3 C12 C13 C14 -175.2(2) . . . . ?
P3 C12 C17 C16 175.05(19) . . . . ?
P4 C40 C41 C42 176.9(3) . . . . ?
P4 C40 C45 C44 -176.4(2) . . . . ?
P4 C46 C47 C48 -176.1(2) . . . . ?
P4 C46 C51 C50 176.7(2) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
N2 C35 C36 C37 -0.6(4) . . . . ?
N3 C18 C19 C20 -0.2(4) . . . . ?
N4 C52 C53 C54 -0.1(4) . . . . ?
C1 N1 C5 P3 -174.33(19) . . . . ?
C1 N1 C5 C4 3.4(4) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C3 C4 C5 P3 177.1(2) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C5 P3 C6 C7 70.1(2) . . . . ?
C5 P3 C6 C11 -114.3(2) . . . . ?
C5 P3 C12 C13 44.8(2) . . . . ?
C5 P3 C12 C17 -131.1(2) . . . . ?
C5 N1 C1 C2 -3.4(4) . . . . ?
C6 P3 C5 N1 -173.39(17) . . . . ?
C6 P3 C5 C4 9.0(2) . . . . ?
C6 P3 C12 C13 -61.5(2) . . . . ?
C6 P3 C12 C17 122.6(2) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C6 C11 C10 -2.9(4) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C6 1.9(4) . . . . ?
C11 C6 C7 C8 1.9(4) . . . . ?
C12 P3 C5 N1 76.67(18) . . . . ?
C12 P3 C5 C4 -100.9(2) . . . . ?
C12 P3 C6 C7 173.5(2) . . . . ?
C12 P3 C6 C11 -10.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C12 C17 C16 -1.0(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C18 N3 C22 P2 175.82(18) . . . . ?
C18 N3 C22 C21 -1.6(4) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 P2 -176.0(2) . . . . ?
C20 C21 C22 N3 1.1(4) . . . . ?
C22 P2 C23 C24 -48.2(2) . . . . ?
C22 P2 C23 C28 141.7(2) . . . . ?
C22 P2 C29 C30 -38.8(2) . . . . ?
C22 P2 C29 C34 138.7(2) . . . . ?
C22 N3 C18 C19 1.1(4) . . . . ?
C23 P2 C22 N3 155.99(17) . . . . ?
C23 P2 C22 C21 -26.7(2) . . . . ?
C23 P2 C29 C30 69.5(2) . . . . ?
C23 P2 C29 C34 -113.1(2) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C24 C23 C28 C27 2.7(4) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C28 C23 C24 C25 -3.6(4) . . . . ?
C29 P2 C22 N3 -94.00(18) . . . . ?
C29 P2 C22 C21 83.3(2) . . . . ?
C29 P2 C23 C24 -153.9(2) . . . . ?
C29 P2 C23 C28 36.1(2) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C29 C34 C33 0.6(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C34 C29 C30 C31 -1.3(4) . . . . ?
C35 N2 C39 P4 -172.17(18) . . . . ?
C35 N2 C39 C38 3.3(4) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 P4 172.9(2) . . . . ?
C37 C38 C39 N2 -2.0(4) . . . . ?
C39 P4 C40 C41 43.5(3) . . . . ?
C39 P4 C40 C45 -143.9(2) . . . . ?
C39 P4 C46 C47 56.3(2) . . . . ?
C39 P4 C46 C51 -121.1(2) . . . . ?
C39 N2 C35 C36 -2.1(4) . . . . ?
C40 P4 C39 N2 -166.98(18) . . . . ?
C40 P4 C39 C38 17.8(3) . . . . ?
C40 P4 C46 C47 -52.2(2) . . . . ?
C40 P4 C46 C51 130.4(2) . . . . ?
C40 C41 C42 C43 -1.4(6) . . . . ?
C41 C40 C45 C44 -3.6(4) . . . . ?
C41 C42 C43 C44 -2.5(6) . . . . ?
C42 C43 C44 C45 3.3(5) . . . . ?
C43 C44 C45 C40 -0.2(4) . . . . ?
C45 C40 C41 C42 4.4(5) . . . . ?
C46 P4 C39 N2 87.49(19) . . . . ?
C46 P4 C39 C38 -87.8(3) . . . . ?
C46 P4 C40 C41 145.5(3) . . . . ?
C46 P4 C40 C45 -42.0(2) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C47 C46 C51 C50 -0.7(4) . . . . ?
C47 C48 C49 C50 0.0(4) . . . . ?
C48 C49 C50 C51 0.6(4) . . . . ?
C49 C50 C51 C46 -0.3(4) . . . . ?
C51 C46 C47 C48 1.4(4) . . . . ?
C52 N4 C56 P1 175.30(19) . . . . ?
C52 N4 C56 C55 -1.9(4) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C54 C55 C56 P1 -175.7(2) . . . . ?
C54 C55 C56 N4 1.2(4) . . . . ?
C56 P1 C57 C58 -60.7(2) . . . . ?
C56 P1 C57 C62 127.0(2) . . . . ?
C56 P1 C63 C64 -43.0(2) . . . . ?
C56 P1 C63 C68 135.3(2) . . . . ?
C56 N4 C52 C53 1.4(4) . . . . ?
C57 P1 C56 N4 166.52(18) . . . . ?
C57 P1 C56 C55 -16.4(2) . . . . ?
C57 P1 C63 C64 65.2(2) . . . . ?
C57 P1 C63 C68 -116.5(2) . . . . ?
C57 C58 C59 C60 1.9(5) . . . . ?
C58 C57 C62 C61 -0.7(4) . . . . ?
C58 C59 C60 C61 -1.2(5) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C60 C61 C62 C57 1.3(4) . . . . ?
C62 C57 C58 C59 -0.9(4) . . . . ?
C63 P1 C56 N4 -85.16(19) . . . . ?
C63 P1 C56 C55 92.0(2) . . . . ?
C63 P1 C57 C58 -165.0(2) . . . . ?
C63 P1 C57 C62 22.7(2) . . . . ?
C63 C64 C65 C66 0.8(4) . . . . ?
C64 C63 C68 C67 -0.2(4) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C65 C66 C67 C68 0.1(4) . . . . ?
C66 C67 C68 C63 0.3(4) . . . . ?
C68 C63 C64 C65 -0.4(4) . . . . ?
