#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:51:22 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706697.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_7706697
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
'1.5(C68 H60 Cu5.333 N4 P4), C2 H4 Cl4, F12 P2'
_chemical_formula_sum            'C104 H94 Cl4 Cu8 F12 N6 P8'
_chemical_formula_weight         2553.73
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   25.4756(5)
_cell_length_b                   25.4756(5)
_cell_length_c                   13.9849(4)
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.4200
_cell_measurement_theta_min      3.4560
_cell_volume                     7860.3(3)
_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_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0734
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22580
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.739
_diffrn_reflns_theta_max         66.739
_diffrn_reflns_theta_min         3.160
_exptl_absorpt_coefficient_mu    4.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     834
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0769
_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)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5206
_reflns_number_total             8942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00031d3.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706697--7706707.cif.
;
_cod_original_cell_volume        7860.3(4)
_cod_database_code               7706697
_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   0.917
_shelx_estimated_absorpt_t_min   0.556
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 HF-Cu6 \\sim HF-Cu6_$3 \\sim HF-Cu6_$4
 with sigma of 0.02
 H-Cu2 \\sim H-Cu3 \\sim H-Cu3_$2
 with sigma of 0.02
 HC-Cu2 \\sim HC-Cu2_$1 \\sim HC-Cu3
 with sigma of 0.02
 HA-Cu1 \\sim HA-Cu2 \\sim HA-Cu2_$1 \\sim HA-Cu2_$2
 with sigma of 0.02
 HD-Cu4 \\sim HD-Cu3 \\sim HD-Cu3_$1 \\sim HD-Cu3_$2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(HD) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Same fragment restrains
{C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12', C13', C14', C15', C16', C17'}
{P4, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P4', F1', F2', F3', F4', F5', F6'}
5. Others
 Sof(C12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17')=1-FVAR(1)
 Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
 Sof(P4')=Sof(F1')=Sof(F2')=Sof(F3')=Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(2)
 Sof(P4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Fixed Sof: HA(0.03333) HB(0.3) H(0.66667) HC(0.66667) HF(0.66667)
 Fixed Uiso: HA(0.06) HB(0.06) H(0.06) HC(0.06) HE(0.06) HF(0.06)
6.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17'), C19(H19), C20(H20), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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 0.666667 0.333333 0.63141(12) 0.0444(4) Uani 1 3 d DS T P . .
Cu2 Cu 0.64756(5) 0.37933(5) 0.46322(8) 0.0604(3) Uani 1 1 d D . . . .
Cu3 Cu 0.60197(5) 0.31438(5) 0.31049(8) 0.0607(3) Uani 1 1 d D . . . .
Cu4 Cu 0.666667 0.333333 0.13868(13) 0.0516(5) Uani 1 3 d DS T P . .
Cu5 Cu 0.000000 0.000000 0.75049(13) 0.0500(5) Uani 1 3 d S T P . .
Cu6 Cu 0.06243(5) 0.05202(5) 0.57741(8) 0.0605(3) Uani 1 1 d D . . . .
HA H 0.666667 0.333333 0.5142(9) 0.060 Uiso 0.1 3 d DS U P . .
HB H 0.666667 0.333333 0.452(9) 0.060 Uiso 0.9 3 d S U P . .
H H 0.6471(14) 0.381(3) 0.350(3) 0.060 Uiso 0.6667 1 d D U P . .
HC H 0.588(4) 0.3104(14) 0.430(3) 0.060 Uiso 0.6667 1 d D U P . .
HD H 0.666667 0.333333 0.2567(8) 0.08(2) Uani 1 3 d DS TU P . .
HE H 0.000000 0.000000 0.621(8) 0.060 Uiso 1 3 d S U P . .
HF H 0.069(4) 0.057(3) 0.462(2) 0.060 Uiso 0.6667 1 d D U P . .
P1 P 0.63125(8) 0.43768(8) 0.55988(14) 0.0504(5) Uani 1 1 d . U . . .
P2 P 0.52878(8) 0.29742(9) 0.21050(14) 0.0561(5) Uani 1 1 d . U . . .
P3 P 0.13510(8) 0.10941(9) 0.67728(14) 0.0541(5) Uani 1 1 d . U . . .
N1 N 0.6942(2) 0.4190(2) 0.6970(4) 0.0379(12) Uani 1 1 d . U . . .
N2 N 0.6109(3) 0.3629(2) 0.0749(4) 0.0474(13) Uani 1 1 d . U . . .
N3 N 0.0843(2) 0.0235(2) 0.8141(4) 0.0465(13) Uani 1 1 d . U . . .
C1 C 0.6833(3) 0.4620(3) 0.6630(5) 0.0431(15) Uani 1 1 d . U . . .
C2 C 0.7095(3) 0.5193(3) 0.7024(5) 0.0504(16) Uani 1 1 d . U . . .
H2 H 0.701435 0.548861 0.675919 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7473(3) 0.5335(3) 0.7803(5) 0.0512(17) Uani 1 1 d . U . . .
H3 H 0.765997 0.572811 0.807900 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7573(3) 0.4891(3) 0.8171(5) 0.0460(16) Uani 1 1 d . U . . .
H4 H 0.782423 0.497044 0.871592 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7306(3) 0.4336(3) 0.7742(4) 0.0405(14) Uani 1 1 d . U . . .
H5 H 0.738068 0.403522 0.800265 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6438(3) 0.5076(3) 0.5042(5) 0.0487(16) Uani 1 1 d . U . . .
C7 C 0.6987(4) 0.5447(3) 0.4617(6) 0.0605(19) Uani 1 1 d . U . . .
H7 H 0.730683 0.535985 0.468817 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7083(4) 0.5948(4) 0.4083(6) 0.068(2) Uani 1 1 d . U . . .
H8 H 0.746883 0.620793 0.380632 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6615(4) 0.6066(4) 0.3957(6) 0.063(2) Uani 1 1 d . U . . .
H9 H 0.667633 0.640171 0.357878 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6069(4) 0.5706(4) 0.4369(6) 0.066(2) Uani 1 1 d . U . . .
H10 H 0.574983 0.579164 0.427707 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5969(4) 0.5204(4) 0.4936(5) 0.0575(18) Uani 1 1 d . U . . .
H11 H 0.558939 0.495807 0.523874 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5585(7) 0.4023(7) 0.6128(15) 0.057(3) Uani 0.701(18) 1 d D U P A 1
C13 C 0.5136(6) 0.3464(6) 0.5753(12) 0.062(3) Uani 0.701(18) 1 d D U P A 1
H13 H 0.521922 0.329000 0.521443 0.074 Uiso 0.701(18) 1 calc R U P A 1
C14 C 0.4574(6) 0.3174(7) 0.6178(13) 0.079(4) Uani 0.701(18) 1 d D U P A 1
H14 H 0.426952 0.280043 0.591736 0.094 Uiso 0.701(18) 1 calc R U P A 1
C15 C 0.4438(7) 0.3402(9) 0.6955(13) 0.074(4) Uani 0.701(18) 1 d D U P A 1
H15 H 0.404782 0.318131 0.724004 0.089 Uiso 0.701(18) 1 calc R U P A 1
C16 C 0.4858(6) 0.3946(8) 0.7328(11) 0.073(4) Uani 0.701(18) 1 d D U P A 1
H16 H 0.475763 0.411865 0.784894 0.087 Uiso 0.701(18) 1 calc R U P A 1
C17 C 0.5445(6) 0.4249(7) 0.6927(11) 0.062(3) Uani 0.701(18) 1 d D U P A 1
H17 H 0.574831 0.461448 0.721002 0.074 Uiso 0.701(18) 1 calc R U P A 1
C12' C 0.5576(17) 0.4127(17) 0.629(4) 0.059(6) Uani 0.299(18) 1 d D U P A 2
C13' C 0.5088(13) 0.3531(14) 0.621(3) 0.067(5) Uani 0.299(18) 1 d D U P A 2
H13' H 0.512546 0.325411 0.580250 0.080 Uiso 0.299(18) 1 calc R U P A 2
C14' C 0.4561(15) 0.3339(17) 0.671(4) 0.073(7) Uani 0.299(18) 1 d D U P A 2
H14' H 0.422916 0.294264 0.660474 0.088 Uiso 0.299(18) 1 calc R U P A 2
C15' C 0.4509(12) 0.3712(15) 0.735(2) 0.072(6) Uani 0.299(18) 1 d D U P A 2
H15' H 0.414766 0.357168 0.770803 0.086 Uiso 0.299(18) 1 calc R U P A 2
C16' C 0.4979(13) 0.4289(17) 0.746(2) 0.070(6) Uani 0.299(18) 1 d D U P A 2
H16' H 0.494560 0.454500 0.792455 0.084 Uiso 0.299(18) 1 calc R U P A 2
C17' C 0.5513(12) 0.4512(15) 0.692(2) 0.063(6) Uani 0.299(18) 1 d D U P A 2
H17' H 0.582576 0.492238 0.697713 0.075 Uiso 0.299(18) 1 calc R U P A 2
C18 C 0.5547(3) 0.3477(3) 0.1049(5) 0.0516(17) Uani 1 1 d . U . . .
C19 C 0.5202(4) 0.3687(4) 0.0624(5) 0.0588(19) Uani 1 1 d . U . . .
H19 H 0.480796 0.356845 0.085736 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5441(4) 0.4080(4) -0.0164(6) 0.065(2) Uani 1 1 d . U . . .
H20 H 0.521080 0.422897 -0.047652 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6015(4) 0.4244(3) -0.0471(5) 0.0548(18) Uani 1 1 d . U . . .
H21 H 0.619496 0.451660 -0.099088 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6324(3) 0.4004(3) -0.0008(5) 0.0492(16) Uani 1 1 d . U . . .
H22 H 0.671534 0.410966 -0.023931 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4736(3) 0.3135(4) 0.2639(6) 0.0598(19) Uani 1 1 d . U . . .
C24 C 0.4138(3) 0.2697(4) 0.2805(6) 0.068(2) Uani 1 1 d . U . . .
H24 H 0.398486 0.229632 0.257017 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3765(4) 0.2844(5) 0.3315(7) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.335644 0.254227 0.343795 0.096 Uiso 1 1 calc R U . . .
C26 C 0.3980(4) 0.3426(5) 0.3646(7) 0.082(3) Uani 1 1 d . U . . .
H26 H 0.371800 0.352076 0.399499 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4558(4) 0.3863(4) 0.3479(6) 0.075(2) Uani 1 1 d . U . . .
H27 H 0.469937 0.426726 0.368596 0.090 Uiso 1 1 calc R U . . .
C28 C 0.4941(4) 0.3715(4) 0.3004(6) 0.069(2) Uani 1 1 d . U . . .
H28 H 0.535502 0.401583 0.292418 0.083 Uiso 1 1 calc R U . . .
C29 C 0.4870(3) 0.2218(4) 0.1602(6) 0.0584(19) Uani 1 1 d . U . . .
C30 C 0.4471(3) 0.2072(4) 0.0850(6) 0.064(2) Uani 1 1 d . U . . .
H30 H 0.440499 0.237385 0.056992 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4163(4) 0.1475(4) 0.0497(7) 0.074(2) Uani 1 1 d . U . . .
H31 H 0.388836 0.137599 -0.002111 0.089 Uiso 1 1 calc R U . . .
C32 C 0.4255(5) 0.1036(4) 0.0891(7) 0.084(3) Uani 1 1 d . U . . .
H32 H 0.404386 0.063405 0.064911 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4653(5) 0.1180(4) 0.1639(7) 0.082(3) Uani 1 1 d . U . . .
H33 H 0.471539 0.087491 0.191451 0.098 Uiso 1 1 calc R U . . .
C34 C 0.4968(4) 0.1772(4) 0.2002(6) 0.070(2) Uani 1 1 d . U . . .
H34 H 0.524594 0.186884 0.251472 0.083 Uiso 1 1 calc R U . . .
C35 C 0.1390(3) 0.0685(3) 0.7840(5) 0.0488(16) Uani 1 1 d . U . . .
C36 C 0.1915(3) 0.0805(3) 0.8276(6) 0.0567(18) Uani 1 1 d . U . . .
H36 H 0.228811 0.112876 0.804733 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1915(4) 0.0467(4) 0.9043(6) 0.063(2) Uani 1 1 d . U . . .
H37 H 0.228211 0.054927 0.934661 0.075 Uiso 1 1 calc R U . . .
C38 C 0.1367(3) 0.0007(3) 0.9351(5) 0.0548(18) Uani 1 1 d . U . . .
H38 H 0.134590 -0.024123 0.987397 0.066 Uiso 1 1 calc R U . . .
C39 C 0.0839(3) -0.0094(3) 0.8891(5) 0.0480(16) Uani 1 1 d . U . . .
H39 H 0.046052 -0.040953 0.911906 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2101(3) 0.1415(3) 0.6244(6) 0.0593(19) Uani 1 1 d . U . . .
C41 C 0.2469(4) 0.2022(4) 0.6084(6) 0.070(2) Uani 1 1 d . U . . .
H41 H 0.235690 0.230367 0.631267 0.084 Uiso 1 1 calc R U . . .
C42 C 0.3012(4) 0.2227(4) 0.5580(8) 0.087(3) Uani 1 1 d . U . . .
H42 H 0.326586 0.264774 0.545557 0.105 Uiso 1 1 calc R U . . .
C43 C 0.3180(4) 0.1816(4) 0.5263(8) 0.090(3) Uani 1 1 d . U . . .
H43 H 0.355314 0.195584 0.493436 0.108 Uiso 1 1 calc R U . . .
C44 C 0.2805(4) 0.1204(4) 0.5427(7) 0.083(3) Uani 1 1 d . U . . .
H44 H 0.291723 0.092103 0.520887 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2271(4) 0.1009(4) 0.5905(6) 0.072(2) Uani 1 1 d . U . . .
H45 H 0.201131 0.058724 0.600809 0.087 Uiso 1 1 calc R U . . .
C46 C 0.1315(3) 0.1727(4) 0.7287(6) 0.0612(19) Uani 1 1 d . U . . .
C47 C 0.0853(4) 0.1846(4) 0.6950(7) 0.068(2) Uani 1 1 d . U . . .
H47 H 0.059177 0.161309 0.644307 0.082 Uiso 1 1 calc R U . . .
C48 C 0.0792(5) 0.2302(4) 0.7367(8) 0.084(3) Uani 1 1 d . U . . .
H48 H 0.047689 0.237171 0.716113 0.101 Uiso 1 1 calc R U . . .
C49 C 0.1173(5) 0.2650(4) 0.8064(7) 0.079(2) Uani 1 1 d . U . . .
H49 H 0.113072 0.296997 0.833068 0.095 Uiso 1 1 calc R U . . .
C50 C 0.1622(4) 0.2546(4) 0.8392(6) 0.067(2) Uani 1 1 d . U . . .
H50 H 0.188547 0.279417 0.888499 0.080 Uiso 1 1 calc R U . . .
C51 C 0.1694(4) 0.2091(3) 0.8019(6) 0.0611(19) Uani 1 1 d . U . . .
H51 H 0.200355 0.202213 0.825800 0.073 Uiso 1 1 calc R U . . .
C52 C 0.3183(7) 0.3432(5) 0.1617(9) 0.120(4) Uani 1 1 d . U . . .
H52A H 0.299734 0.330438 0.097581 0.144 Uiso 1 1 calc R U . . .
H52B H 0.338453 0.319552 0.177018 0.144 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37398(19) 0.42168(16) 0.1582(2) 0.1258(11) Uani 1 1 d . U . . .
Cl2 Cl 0.26183(14) 0.32628(12) 0.2446(3) 0.1160(11) Uani 1 1 d . U . . .
P4 P 0.3372(4) 0.2627(4) -0.0649(7) 0.065(2) Uani 0.663(19) 1 d D U P B 1
F1 F 0.3829(6) 0.3328(4) -0.0699(9) 0.094(3) Uani 0.663(19) 1 d D U P B 1
F2 F 0.3904(6) 0.2511(7) -0.0960(11) 0.083(4) Uani 0.663(19) 1 d D U P B 1
F3 F 0.3549(9) 0.2629(9) 0.0445(9) 0.089(6) Uani 0.663(19) 1 d D U P B 1
F4 F 0.2847(4) 0.2752(7) -0.0352(7) 0.088(4) Uani 0.663(19) 1 d D U P B 1
F5 F 0.3198(6) 0.2627(9) -0.1727(8) 0.102(5) Uani 0.663(19) 1 d D U P B 1
F6 F 0.2911(7) 0.1933(5) -0.0576(10) 0.120(5) Uani 0.663(19) 1 d D U P B 1
P4' P 0.3372(7) 0.2517(8) -0.0587(13) 0.062(4) Uani 0.337(19) 1 d D U P B 2
F1' F 0.3502(14) 0.3174(11) -0.0742(17) 0.102(6) Uani 0.337(19) 1 d D U P B 2
F2' F 0.4047(8) 0.2736(12) -0.090(2) 0.076(7) Uani 0.337(19) 1 d D U P B 2
F3' F 0.3600(12) 0.2679(14) 0.0493(14) 0.058(8) Uani 0.337(19) 1 d D U P B 2
F4' F 0.2702(7) 0.2321(14) -0.0275(13) 0.093(7) Uani 0.337(19) 1 d D U P B 2
F5' F 0.3143(12) 0.2351(10) -0.1653(14) 0.076(6) Uani 0.337(19) 1 d D U P B 2
F6' F 0.3223(12) 0.1849(7) -0.0449(15) 0.094(6) Uani 0.337(19) 1 d D U P B 2
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 Cu2 54.83(5) 3_665 . ?
Cu2 Cu1 Cu2 54.83(5) 2_655 . ?
Cu2 Cu1 Cu2 54.83(5) 3_665 2_655 ?
Cu2 Cu1 HA 32.12(3) 2_655 . ?
Cu2 Cu1 HA 32.12(3) 3_665 . ?
Cu2 Cu1 HA 32.12(3) . . ?
N1 Cu1 Cu2 108.79(14) 3_665 2_655 ?
N1 Cu1 Cu2 88.26(13) 3_665 3_665 ?
N1 Cu1 Cu2 88.26(14) 2_655 2_655 ?
N1 Cu1 Cu2 142.98(14) 3_665 . ?
N1 Cu1 Cu2 142.98(14) 2_655 3_665 ?
N1 Cu1 Cu2 108.79(14) . 3_665 ?
N1 Cu1 Cu2 142.98(14) . 2_655 ?
N1 Cu1 Cu2 88.26(13) . . ?
N1 Cu1 Cu2 108.79(14) 2_655 . ?
N1 Cu1 HA 115.41(14) . . ?
N1 Cu1 HA 115.41(14) 2_655 . ?
N1 Cu1 HA 115.41(14) 3_665 . ?
N1 Cu1 N1 102.94(16) 2_655 . ?
N1 Cu1 N1 102.93(17) 3_665 2_655 ?
N1 Cu1 N1 102.93(17) 3_665 . ?
Cu1 Cu2 HA 32.1(4) . . ?
Cu1 Cu2 HB 64(5) . . ?
Cu1 Cu2 H 149(3) . . ?
Cu1 Cu2 HC 92.6(5) . . ?
Cu2 Cu2 Cu1 62.58(2) 2_655 . ?
Cu2 Cu2 Cu1 62.58(2) 3_665 . ?
Cu2 Cu2 Cu2 60.0 2_655 3_665 ?
Cu2 Cu2 Cu3 60.45(4) 3_665 3_665 ?
Cu2 Cu2 Cu3 89.84(3) 3_665 . ?
Cu2 Cu2 Cu3 89.82(3) 2_655 3_665 ?
Cu2 Cu2 Cu3 60.48(4) 2_655 . ?
Cu2 Cu2 HA 38.8(2) 3_665 . ?
Cu2 Cu2 HA 38.8(2) 2_655 . ?
Cu2 Cu2 HB 30.5(9) 2_655 . ?
Cu2 Cu2 HB 30.5(9) 3_665 . ?
Cu2 Cu2 H 91(3) 3_665 . ?
Cu2 Cu2 H 91(3) 2_655 . ?
Cu2 Cu2 HC 41.6(19) 2_655 . ?
Cu2 Cu2 HC 99(3) 3_665 . ?
Cu3 Cu2 Cu1 123.01(5) 3_665 . ?
Cu3 Cu2 Cu1 123.05(5) . . ?
Cu3 Cu2 Cu3 58.68(5) . 3_665 ?
Cu3 Cu2 HA 95.8(3) . . ?
Cu3 Cu2 HA 95.7(3) 3_665 . ?
Cu3 Cu2 HB 68(4) . . ?
Cu3 Cu2 HB 68(4) 3_665 . ?
Cu3 Cu2 H 35.4(19) . . ?
Cu3 Cu2 H 35.3(19) 3_665 . ?
Cu3 Cu2 HC 97(3) 3_665 . ?
Cu3 Cu2 HC 40(2) . . ?
HA Cu2 HB 32(5) . . ?
HA Cu2 H 117(3) . . ?
HA Cu2 HC 78.9(14) . . ?
HB Cu2 H 86(6) . . ?
HB Cu2 HC 68(3) . . ?
H Cu2 HC 75(2) . . ?
P1 Cu2 Cu1 84.07(6) . . ?
P1 Cu2 Cu2 130.46(7) . 3_665 ?
P1 Cu2 Cu2 135.41(7) . 2_655 ?
P1 Cu2 Cu3 139.68(7) . . ?
P1 Cu2 Cu3 134.49(8) . 3_665 ?
P1 Cu2 HA 116.1(4) . . ?
P1 Cu2 HB 148(5) . . ?
P1 Cu2 H 126(3) . . ?
P1 Cu2 HC 120(3) . . ?
Cu2 Cu3 Cu2 59.07(5) . 2_655 ?
Cu2 Cu3 Cu4 123.80(5) . . ?
Cu2 Cu3 Cu4 123.77(5) 2_655 . ?
Cu2 Cu3 H 90(3) 2_655 . ?
Cu2 Cu3 H 35.3(19) . . ?
Cu2 Cu3 HC 41(2) 2_655 . ?
Cu2 Cu3 HC 41(2) . . ?
Cu2 Cu3 HD 97.2(3) 2_655 . ?
Cu2 Cu3 HD 97.2(3) . . ?
Cu3 Cu3 Cu2 60.68(4) 3_665 . ?
Cu3 Cu3 Cu2 90.18(3) 2_655 . ?
Cu3 Cu3 Cu2 60.64(4) 2_655 2_655 ?
Cu3 Cu3 Cu2 90.16(3) 3_665 2_655 ?
Cu3 Cu3 Cu3 60.0 3_665 2_655 ?
Cu3 Cu3 Cu4 63.16(2) 2_655 . ?
Cu3 Cu3 Cu4 63.16(2) 3_665 . ?
Cu3 Cu3 H 92(3) 2_655 . ?
Cu3 Cu3 H 37.0(18) 3_665 . ?
Cu3 Cu3 HC 99(3) 2_655 . ?
Cu3 Cu3 HC 99(3) 3_665 . ?
Cu3 Cu3 HD 39.6(2) 3_665 . ?
Cu3 Cu3 HD 39.6(2) 2_655 . ?
Cu4 Cu3 H 93.6(5) . . ?
Cu4 Cu3 HC 159(3) . . ?
Cu4 Cu3 HD 31.4(4) . . ?
H Cu3 HC 75(2) . . ?
H Cu3 HD 76.2(14) . . ?
HC Cu3 HD 128(3) . . ?
P2 Cu3 Cu2 140.00(7) . 2_655 ?
P2 Cu3 Cu2 135.72(8) . . ?
P2 Cu3 Cu3 129.83(7) . 3_665 ?
P2 Cu3 Cu3 133.72(7) . 2_655 ?
P2 Cu3 Cu4 81.77(6) . . ?
P2 Cu3 H 121(3) . . ?
P2 Cu3 HC 119(3) . . ?
P2 Cu3 HD 113.2(4) . . ?
Cu3 Cu4 Cu3 53.67(5) 2_655 3_665 ?
Cu3 Cu4 Cu3 53.67(5) 2_655 . ?
Cu3 Cu4 Cu3 53.67(5) 3_665 . ?
Cu3 Cu4 HD 31.42(3) 2_655 . ?
Cu3 Cu4 HD 31.42(3) . . ?
Cu3 Cu4 HD 31.42(3) 3_665 . ?
N2 Cu4 Cu3 107.88(15) 2_655 . ?
N2 Cu4 Cu3 88.91(16) 3_665 3_665 ?
N2 Cu4 Cu3 142.56(17) . 2_655 ?
N2 Cu4 Cu3 142.56(17) 3_665 . ?
N2 Cu4 Cu3 107.88(15) 3_665 2_655 ?
N2 Cu4 Cu3 88.91(16) . . ?
N2 Cu4 Cu3 88.91(16) 2_655 2_655 ?
N2 Cu4 Cu3 142.56(17) 2_655 3_665 ?
N2 Cu4 Cu3 107.88(15) . 3_665 ?
N2 Cu4 HD 115.00(16) 2_655 . ?
N2 Cu4 HD 115.00(16) 3_665 . ?
N2 Cu4 HD 115.00(16) . . ?
N2 Cu4 N2 103.42(19) 2_655 . ?
N2 Cu4 N2 103.42(19) 3_665 . ?
N2 Cu4 N2 103.41(19) 2_655 3_665 ?
Cu6 Cu5 Cu6 53.59(5) 2 3 ?
Cu6 Cu5 Cu6 53.60(5) . 3 ?
Cu6 Cu5 Cu6 53.59(5) 2 . ?
Cu6 Cu5 HE 31.37(3) 3 . ?
Cu6 Cu5 HE 31.37(3) 2 . ?
Cu6 Cu5 HE 31.37(3) . . ?
N3 Cu5 Cu6 142.05(17) . 2 ?
N3 Cu5 Cu6 88.52(16) 2 2 ?
N3 Cu5 Cu6 108.35(16) 3 2 ?
N3 Cu5 Cu6 108.35(16) 2 . ?
N3 Cu5 Cu6 142.05(17) 3 . ?
N3 Cu5 Cu6 88.52(16) . . ?
N3 Cu5 Cu6 88.52(16) 3 3 ?
N3 Cu5 Cu6 142.05(17) 2 3 ?
N3 Cu5 Cu6 108.35(15) . 3 ?
N3 Cu5 HE 114.88(16) 2 . ?
N3 Cu5 HE 114.88(16) 3 . ?
N3 Cu5 HE 114.88(16) . . ?
N3 Cu5 N3 103.57(19) . 3 ?
N3 Cu5 N3 103.57(19) . 2 ?
N3 Cu5 N3 103.57(19) 3 2 ?
Cu5 Cu6 HE 36(4) . . ?
Cu5 Cu6 HF 154(3) . . ?
Cu6 Cu6 Cu5 123.98(4) 6_556 . ?
Cu6 Cu6 Cu5 63.20(2) 3 . ?
Cu6 Cu6 Cu5 123.98(4) 5_556 . ?
Cu6 Cu6 Cu5 63.20(2) 2 . ?
Cu6 Cu6 Cu6 60.80(3) 3 5_556 ?
Cu6 Cu6 Cu6 60.0 2 3 ?
Cu6 Cu6 Cu6 58.39(6) 5_556 6_556 ?
Cu6 Cu6 Cu6 60.80(3) 2 6_556 ?
Cu6 Cu6 Cu6 90.0 3 6_556 ?
Cu6 Cu6 Cu6 90.0 2 5_556 ?
Cu6 Cu6 HE 37(2) 2 . ?
Cu6 Cu6 HE 93(3) 5_556 . ?
Cu6 Cu6 HE 37(2) 3 . ?
Cu6 Cu6 HE 93(3) 6_556 . ?
Cu6 Cu6 HF 94(3) 3 . ?
Cu6 Cu6 HF 37.0(19) 6_556 . ?
Cu6 Cu6 HF 37.1(19) 5_556 . ?
Cu6 Cu6 HF 94(3) 2 . ?
HE Cu6 HF 118(5) . . ?
P3 Cu6 Cu5 81.79(6) . . ?
P3 Cu6 Cu6 139.45(7) . 6_556 ?
P3 Cu6 Cu6 136.59(7) . 5_556 ?
P3 Cu6 Cu6 130.53(7) . 3 ?
P3 Cu6 Cu6 133.17(7) . 2 ?
P3 Cu6 HE 118(4) . . ?
P3 Cu6 HF 124(3) . . ?
C1 P1 Cu2 111.2(2) . . ?
C1 P1 C12' 98.0(19) . . ?
C6 P1 Cu2 113.5(2) . . ?
C6 P1 C1 105.1(3) . . ?
C6 P1 C12' 101.8(19) . . ?
C12 P1 Cu2 114.6(5) . . ?
C12 P1 C1 103.8(8) . . ?
C12 P1 C6 107.7(9) . . ?
C12' P1 Cu2 124.8(10) . . ?
C18 P2 Cu3 113.5(2) . . ?
C23 P2 Cu3 111.8(3) . . ?
C23 P2 C18 102.8(4) . . ?
C23 P2 C29 106.9(3) . . ?
C29 P2 Cu3 116.5(3) . . ?
C29 P2 C18 104.1(3) . . ?
C35 P3 Cu6 113.8(2) . . ?
C40 P3 Cu6 112.8(3) . . ?
C40 P3 C35 104.0(3) . . ?
C46 P3 Cu6 116.4(3) . . ?
C46 P3 C35 102.8(4) . . ?
C46 P3 C40 105.7(3) . . ?
C1 N1 Cu1 125.8(4) . . ?
C1 N1 C5 116.9(5) . . ?
C5 N1 Cu1 117.0(4) . . ?
C18 N2 Cu4 125.0(5) . . ?
C22 N2 Cu4 118.6(5) . . ?
C22 N2 C18 116.5(6) . . ?
C35 N3 Cu5 125.3(5) . . ?
C39 N3 Cu5 117.7(5) . . ?
C39 N3 C35 117.1(6) . . ?
N1 C1 P1 114.2(5) . . ?
N1 C1 C2 122.1(6) . . ?
C2 C1 P1 123.7(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 P1 118.5(5) . . ?
C7 C6 C11 119.5(7) . . ?
C11 C6 P1 121.5(6) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(8) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(8) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 118.9(8) . . ?
C6 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 P1 118.4(11) . . ?
C17 C12 P1 123.3(10) . . ?
C17 C12 C13 118.2(12) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(14) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.5(15) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(15) . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C16 121.2(14) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C13' C12' P1 121(2) . . ?
C17' C12' P1 121.7(19) . . ?
C17' C12' C13' 117(2) . . ?
C12' C13' H13' 119.0 . . ?
C14' C13' C12' 122(2) . . ?
C14' C13' H13' 119.0 . . ?
C13' C14' H14' 119.8 . . ?
C15' C14' C13' 120(3) . . ?
C15' C14' H14' 119.8 . . ?
C14' C15' H15' 120.2 . . ?
C14' C15' C16' 120(2) . . ?
C16' C15' H15' 120.2 . . ?
C15' C16' H16' 119.4 . . ?
C15' C16' C17' 121(2) . . ?
C17' C16' H16' 119.4 . . ?
C12' C17' C16' 119(2) . . ?
C12' C17' H17' 120.4 . . ?
C16' C17' H17' 120.4 . . ?
N2 C18 P2 114.0(5) . . ?
N2 C18 C19 123.2(7) . . ?
C19 C18 P2 122.8(6) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(7) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(7) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(7) . . ?
C22 C21 H21 120.8 . . ?
N2 C22 C21 124.4(7) . . ?
N2 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
C24 C23 P2 123.5(6) . . ?
C24 C23 C28 118.1(8) . . ?
C28 C23 P2 117.9(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(9) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(9) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(8) . . ?
C27 C28 H28 119.2 . . ?
C30 C29 P2 123.0(6) . . ?
C30 C29 C34 119.6(8) . . ?
C34 C29 P2 117.4(6) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(8) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(9) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(9) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(9) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 119.4(9) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N3 C35 P3 113.9(5) . . ?
N3 C35 C36 122.1(7) . . ?
C36 C35 P3 124.0(6) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 121.3 . . ?
C38 C37 C36 117.5(7) . . ?
C38 C37 H37 121.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(7) . . ?
C39 C38 H38 120.3 . . ?
N3 C39 C38 122.8(7) . . ?
N3 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C41 C40 P3 123.3(6) . . ?
C41 C40 C45 119.5(7) . . ?
C45 C40 P3 116.9(6) . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(8) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(8) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(8) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(9) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(8) . . ?
C44 C45 H45 119.3 . . ?
C47 C46 P3 118.1(7) . . ?
C51 C46 P3 123.9(6) . . ?
C51 C46 C47 118.0(8) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(9) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(9) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(9) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(9) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(8) . . ?
C50 C51 H51 119.9 . . ?
H52A C52 H52B 107.7 . . ?
Cl1 C52 H52A 108.9 . . ?
Cl1 C52 H52B 108.9 . . ?
Cl2 C52 H52A 108.9 . . ?
Cl2 C52 H52B 108.9 . . ?
Cl2 C52 Cl1 113.2(7) . . ?
F1 P4 F2 89.0(7) . . ?
F1 P4 F3 89.5(8) . . ?
F1 P4 F4 90.2(7) . . ?
F1 P4 F5 90.4(8) . . ?
F2 P4 F3 89.8(8) . . ?
F4 P4 F2 179.0(9) . . ?
F4 P4 F3 90.7(8) . . ?
F5 P4 F2 90.3(7) . . ?
F5 P4 F3 179.8(10) . . ?
F5 P4 F4 89.2(7) . . ?
F6 P4 F1 178.5(8) . . ?
F6 P4 F2 92.1(9) . . ?
F6 P4 F3 89.5(8) . . ?
F6 P4 F4 88.7(7) . . ?
F6 P4 F5 90.6(8) . . ?
F1' P4' F2' 88.5(13) . . ?
F1' P4' F3' 90.0(13) . . ?
F1' P4' F4' 89.6(14) . . ?
F1' P4' F5' 90.4(13) . . ?
F1' P4' F6' 178.2(15) . . ?
F2' P4' F3' 88.9(12) . . ?
F2' P4' F4' 178.1(16) . . ?
F4' P4' F3' 90.9(12) . . ?
F5' P4' F2' 91.4(12) . . ?
F5' P4' F3' 179.5(19) . . ?
F5' P4' F4' 88.9(12) . . ?
F6' P4' F2' 92.7(13) . . ?
F6' P4' F3' 91.4(13) . . ?
F6' P4' F4' 89.2(13) . . ?
F6' P4' F5' 88.2(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.7773(18) 2_655 ?
Cu1 Cu2 2.7773(18) . ?
Cu1 Cu2 2.7773(18) 3_665 ?
Cu1 HA 1.639(12) . ?
Cu1 N1 2.137(5) 3_665 ?
Cu1 N1 2.137(5) . ?
Cu1 N1 2.137(5) 2_655 ?
Cu2 Cu2 2.5576(18) 2_655 ?
Cu2 Cu2 2.5576(18) 3_665 ?
Cu2 Cu3 2.5936(15) . ?
Cu2 Cu3 2.5945(16) 3_665 ?
Cu2 HA 1.640(5) . ?
Cu2 HB 1.485(14) . ?
Cu2 H 1.59(4) . ?
Cu2 HC 1.71(5) . ?
Cu2 P1 2.197(2) . ?
Cu3 Cu3 2.5420(19) 2_655 ?
Cu3 Cu3 2.5420(19) 3_665 ?
Cu3 Cu4 2.8155(19) . ?
Cu3 H 1.59(4) . ?
Cu3 HC 1.70(5) . ?
Cu3 HD 1.649(5) . ?
Cu3 P2 2.194(2) . ?
Cu4 HD 1.650(12) . ?
Cu4 N2 2.111(6) 3_665 ?
Cu4 N2 2.111(5) 2_655 ?
Cu4 N2 2.111(6) . ?
Cu5 Cu6 2.835(2) . ?
Cu5 Cu6 2.835(2) 3 ?
Cu5 Cu6 2.835(2) 2 ?
Cu5 HE 1.81(12) . ?
Cu5 N3 2.115(6) . ?
Cu5 N3 2.115(6) 3 ?
Cu5 N3 2.115(6) 2 ?
Cu6 Cu6 2.5564(18) 3 ?
Cu6 Cu6 2.6202(19) 6_556 ?
Cu6 Cu6 2.6202(19) 5_556 ?
Cu6 Cu6 2.5563(18) 2 ?
Cu6 HE 1.60(5) . ?
Cu6 HF 1.63(4) . ?
Cu6 P3 2.193(2) . ?
P1 C1 1.844(7) . ?
P1 C6 1.821(7) . ?
P1 C12 1.767(14) . ?
P1 C12' 1.91(3) . ?
P2 C18 1.847(8) . ?
P2 C23 1.811(8) . ?
P2 C29 1.813(8) . ?
P3 C35 1.851(7) . ?
P3 C40 1.816(8) . ?
P3 C46 1.810(9) . ?
N1 C1 1.344(8) . ?
N1 C5 1.349(8) . ?
N2 C18 1.350(9) . ?
N2 C22 1.345(9) . ?
N3 C35 1.356(8) . ?
N3 C39 1.339(8) . ?
C1 C2 1.380(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(11) . ?
C6 C11 1.392(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.354(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(14) . ?
C12 C17 1.384(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.36(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.411(15) . ?
C17 H17 0.9500 . ?
C12' C13' 1.40(2) . ?
C12' C17' 1.39(2) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.37(2) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.36(3) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.36(3) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.41(2) . ?
C17' H17' 0.9500 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(11) . ?
C23 C28 1.395(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.351(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(11) . ?
C29 C34 1.396(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.358(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(11) . ?
C40 C45 1.391(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.434(11) . ?
C46 C51 1.394(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.348(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(11) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 Cl1 1.783(13) . ?
C52 Cl2 1.726(15) . ?
P4 F1 1.571(10) . ?
P4 F2 1.586(9) . ?
P4 F3 1.594(9) . ?
P4 F4 1.577(9) . ?
P4 F5 1.571(9) . ?
P4 F6 1.562(11) . ?
P4' F1' 1.551(15) . ?
P4' F2' 1.581(14) . ?
P4' F3' 1.596(14) . ?
P4' F4' 1.582(14) . ?
P4' F5' 1.580(14) . ?
P4' F6' 1.560(16) . ?
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 N1 C1 P1 8.6(7) . . . . ?
Cu1 N1 C1 C2 -171.0(5) . . . . ?
Cu1 N1 C5 C4 172.4(5) . . . . ?
Cu2 P1 C1 N1 -38.3(5) . . . . ?
Cu2 P1 C1 C2 141.3(5) . . . . ?
Cu2 P1 C6 C7 -54.8(6) . . . . ?
Cu2 P1 C6 C11 117.2(6) . . . . ?
Cu2 P1 C12 C13 -13(2) . . . . ?
Cu2 P1 C12 C17 162.7(16) . . . . ?
Cu3 P2 C18 N2 33.8(6) . . . . ?
Cu3 P2 C18 C19 -144.9(6) . . . . ?
Cu3 P2 C23 C24 -115.3(7) . . . . ?
Cu3 P2 C23 C28 56.9(7) . . . . ?
Cu3 P2 C29 C30 -168.6(5) . . . . ?
Cu3 P2 C29 C34 10.7(7) . . . . ?
Cu4 N2 C18 P2 0.3(7) . . . . ?
Cu4 N2 C18 C19 179.0(6) . . . . ?
Cu4 N2 C22 C21 -178.0(6) . . . . ?
Cu5 N3 C35 P3 -1.0(7) . . . . ?
Cu5 N3 C35 C36 -179.0(5) . . . . ?
Cu5 N3 C39 C38 178.1(5) . . . . ?
Cu6 P3 C35 N3 -33.4(6) . . . . ?
Cu6 P3 C35 C36 144.6(6) . . . . ?
Cu6 P3 C40 C41 113.7(7) . . . . ?
Cu6 P3 C40 C45 -59.6(7) . . . . ?
Cu6 P3 C46 C47 -5.5(7) . . . . ?
Cu6 P3 C46 C51 171.8(6) . . . . ?
P1 C1 C2 C3 179.2(5) . . . . ?
P1 C6 C7 C8 172.2(6) . . . . ?
P1 C6 C11 C10 -170.3(6) . . . . ?
P1 C12 C13 C14 177.9(14) . . . . ?
P1 C12 C17 C16 -179.4(15) . . . . ?
P1 C12' C13' C14' 179(4) . . . . ?
P1 C12' C17' C16' -175(3) . . . . ?
P2 C18 C19 C20 178.5(6) . . . . ?
P2 C23 C24 C25 172.6(7) . . . . ?
P2 C23 C28 C27 -175.6(7) . . . . ?
P2 C29 C30 C31 179.9(6) . . . . ?
P2 C29 C34 C33 179.7(6) . . . . ?
P3 C35 C36 C37 -177.1(6) . . . . ?
P3 C40 C41 C42 -173.1(8) . . . . ?
P3 C40 C45 C44 174.7(8) . . . . ?
P3 C46 C47 C48 176.2(6) . . . . ?
P3 C46 C51 C50 -177.5(6) . . . . ?
N1 C1 C2 C3 -1.2(11) . . . . ?
N2 C18 C19 C20 -0.1(12) . . . . ?
N3 C35 C36 C37 0.8(12) . . . . ?
C1 P1 C6 C7 67.0(6) . . . . ?
C1 P1 C6 C11 -121.0(6) . . . . ?
C1 P1 C12 C13 -134.9(17) . . . . ?
C1 P1 C12 C17 41(2) . . . . ?
C1 N1 C5 C4 -1.5(9) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C4 C5 N1 -0.3(10) . . . . ?
C5 N1 C1 P1 -178.1(4) . . . . ?
C5 N1 C1 C2 2.3(9) . . . . ?
C6 P1 C1 N1 -161.5(5) . . . . ?
C6 P1 C1 C2 18.1(7) . . . . ?
C6 P1 C12 C13 114.0(17) . . . . ?
C6 P1 C12 C17 -70(2) . . . . ?
C6 C7 C8 C9 -1.7(12) . . . . ?
C7 C6 C11 C10 1.6(10) . . . . ?
C7 C8 C9 C10 1.7(12) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C9 C10 C11 C6 -1.7(11) . . . . ?
C11 C6 C7 C8 0.1(11) . . . . ?
C12 P1 C1 N1 85.5(8) . . . . ?
C12 P1 C1 C2 -94.9(9) . . . . ?
C12 P1 C6 C7 177.2(8) . . . . ?
C12 P1 C6 C11 -10.8(9) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C12 C17 C16 -3(3) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -4(2) . . . . ?
C15 C16 C17 C12 4(2) . . . . ?
C17 C12 C13 C14 2(3) . . . . ?
C12' P1 C1 N1 93.9(16) . . . . ?
C12' P1 C1 C2 -86.5(17) . . . . ?
C12' P1 C6 C7 168.7(16) . . . . ?
C12' P1 C6 C11 -19.3(16) . . . . ?
C12' C13' C14' C15' -5(7) . . . . ?
C13' C12' C17' C16' 2(8) . . . . ?
C13' C14' C15' C16' 2(6) . . . . ?
C14' C15' C16' C17' 2(5) . . . . ?
C15' C16' C17' C12' -4(6) . . . . ?
C17' C12' C13' C14' 2(8) . . . . ?
C18 P2 C23 C24 122.6(7) . . . . ?
C18 P2 C23 C28 -65.2(7) . . . . ?
C18 P2 C29 C30 -42.8(7) . . . . ?
C18 P2 C29 C34 136.6(6) . . . . ?
C18 N2 C22 C21 1.3(10) . . . . ?
C18 C19 C20 C21 -0.6(11) . . . . ?
C19 C20 C21 C22 1.6(11) . . . . ?
C20 C21 C22 N2 -2.0(11) . . . . ?
C22 N2 C18 P2 -178.9(5) . . . . ?
C22 N2 C18 C19 -0.2(10) . . . . ?
C23 P2 C18 N2 154.8(5) . . . . ?
C23 P2 C18 C19 -23.9(7) . . . . ?
C23 P2 C29 C30 65.5(7) . . . . ?
C23 P2 C29 C34 -115.1(6) . . . . ?
C23 C24 C25 C26 1.0(15) . . . . ?
C24 C23 C28 C27 -3.1(13) . . . . ?
C24 C25 C26 C27 0.0(16) . . . . ?
C25 C26 C27 C28 -2.6(15) . . . . ?
C26 C27 C28 C23 4.1(14) . . . . ?
C28 C23 C24 C25 0.5(13) . . . . ?
C29 P2 C18 N2 -93.9(6) . . . . ?
C29 P2 C18 C19 87.4(7) . . . . ?
C29 P2 C23 C24 13.3(8) . . . . ?
C29 P2 C23 C28 -174.5(7) . . . . ?
C29 C30 C31 C32 -0.1(13) . . . . ?
C30 C29 C34 C33 -0.9(12) . . . . ?
C30 C31 C32 C33 -0.1(14) . . . . ?
C31 C32 C33 C34 -0.2(14) . . . . ?
C32 C33 C34 C29 0.7(13) . . . . ?
C34 C29 C30 C31 0.6(11) . . . . ?
C35 P3 C40 C41 -122.5(8) . . . . ?
C35 P3 C40 C45 64.1(7) . . . . ?
C35 P3 C46 C47 -130.6(6) . . . . ?
C35 P3 C46 C51 46.7(7) . . . . ?
C35 N3 C39 C38 -0.7(10) . . . . ?
C35 C36 C37 C38 -0.3(12) . . . . ?
C36 C37 C38 C39 -0.7(11) . . . . ?
C37 C38 C39 N3 1.2(11) . . . . ?
C39 N3 C35 P3 177.7(5) . . . . ?
C39 N3 C35 C36 -0.3(10) . . . . ?
C40 P3 C35 N3 -156.6(5) . . . . ?
C40 P3 C35 C36 21.4(7) . . . . ?
C40 P3 C46 C47 120.6(6) . . . . ?
C40 P3 C46 C51 -62.1(8) . . . . ?
C40 C41 C42 C43 -1.3(16) . . . . ?
C41 C40 C45 C44 1.1(14) . . . . ?
C41 C42 C43 C44 1.4(17) . . . . ?
C42 C43 C44 C45 -0.3(17) . . . . ?
C43 C44 C45 C40 -0.9(16) . . . . ?
C45 C40 C41 C42 0.0(14) . . . . ?
C46 P3 C35 N3 93.4(6) . . . . ?
C46 P3 C35 C36 -88.6(7) . . . . ?
C46 P3 C40 C41 -14.6(9) . . . . ?
C46 P3 C40 C45 172.0(7) . . . . ?
C46 C47 C48 C49 2.3(13) . . . . ?
C47 C46 C51 C50 -0.2(12) . . . . ?
C47 C48 C49 C50 -1.8(15) . . . . ?
C48 C49 C50 C51 0.3(14) . . . . ?
C49 C50 C51 C46 0.7(13) . . . . ?
C51 C46 C47 C48 -1.3(12) . . . . ?
