#------------------------------------------------------------------------------
#$Date: 2025-12-10 23:58:39 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304168 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135333.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_7135333
loop_
_publ_author_name
'Thornton, Ragene'
'French, Kirk'
'Shuford, Kevin'
'Martin, Caleb Daniel'
_publ_section_title
;
 Reactivity of Gold and Copper Acetylide with a Secondary Borane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06957B
_journal_year                    2026
_chemical_formula_moiety         'C32 H47 B21 Cu P'
_chemical_formula_sum            'C32 H47 B21 Cu P'
_chemical_formula_weight         753.558
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2025-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.948(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6977(6)
_cell_length_b                   13.7024(5)
_cell_length_c                   23.9248(10)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.30
_cell_volume                     4039.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            115783
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9960
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9027.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             1554.454
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.3922
_refine_diff_density_min         -0.4538
_refine_diff_density_rms         0.0870
_refine_ls_d_res_high            0.7986
_refine_ls_d_res_low             9.1628
_refine_ls_goodness_of_fit_ref   1.0444
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.0435
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+2.6472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                7795
_reflns_number_total             8268
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc06957b2.cif
_cod_data_source_block           CDM735_RT
_cod_database_code               7135333
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C8 \\sim C9A-C8
 with sigma of 0.02
 C14-C9 \\sim C14A-C9A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
Uanis(C11) = Uanis(C11A)
Uanis(C10) = Uanis(C10A)
Uanis(C9) = Uanis(C9A)
4. Others
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C10A(H10A), C11A(H11A),
 C12A(H12A), C13A(H13A), C14A(H14A), C32(H32), C31(H31), C30(H30), C29(H29),
 C28(H28), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C25(H25),
  C24(H24), C23(H23), C22(H22)
5.b Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C3(H3a,H3b,H3c)
5.c Boron cage BH refined with riding coordinates:
 B15(H15), B14(H14b), B13(H13b), B12(H12b), B18(H18a), B17(H17a), B21(H21),
 B19(H19a), B20(H20a), B16(H16a), B6(H6), B11(H11b), B9(H9), B4(H4), B5(H5),
 B10(H10b), B3(H3), B2(H2), B7(H7), B8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
C9 C 0.2108(2) 0.56354(18) 0.58634(11) 0.0244(5) Uani 0.786(2) D P 1
C10 C 0.2729(2) 0.58113(17) 0.54714(10) 0.0341(5) Uani 0.786(2) D P 1
H10 H 0.3304(2) 0.53806(17) 0.54500(10) 0.0409(6) Uiso 0.786(2) R P 1
C11 C 0.2514(3) 0.66097(19) 0.51124(12) 0.0444(6) Uani 0.786(2) D P 1
H11 H 0.2945(3) 0.67344(19) 0.48462(12) 0.0533(7) Uiso 0.786(2) R P 1
C12 C 0.1672(3) 0.7227(2) 0.51402(15) 0.0566(8) Uani 0.786(2) D P 1
H12 H 0.1513(3) 0.7766(2) 0.48840(15) 0.0679(10) Uiso 0.786(2) R P 1
C13 C 0.1060(3) 0.7073(2) 0.55344(15) 0.0601(8) Uani 0.786(2) D P 1
H13 H 0.0489(3) 0.7510(2) 0.55540(15) 0.0722(10) Uiso 0.786(2) R P 1
C14 C 0.1279(2) 0.62754(19) 0.59046(12) 0.0438(6) Uani 0.786(2) D P 1
H14 H 0.0867(2) 0.61690(19) 0.61820(12) 0.0525(7) Uiso 0.786(2) R P 1
C9A C 0.1779(9) 0.5480(8) 0.5748(5) 0.0244(5) Uani 0.214(2) D P 2
C10A C 0.0738(7) 0.5434(6) 0.5365(3) 0.0341(5) Uani 0.214(2) D P 2
H10A H 0.0257(7) 0.4915(6) 0.5392(3) 0.0409(6) Uiso 0.214(2) R P 2
C11A C 0.0427(9) 0.6154(6) 0.4950(4) 0.0444(6) Uani 0.214(2) D P 2
H11A H -0.0271(9) 0.6137(6) 0.4692(4) 0.0533(7) Uiso 0.214(2) R P 2
C12A C 0.1148(12) 0.6896(8) 0.4916(6) 0.0566(8) Uani 0.214(2) D P 2
H12A H 0.0917(12) 0.7416(8) 0.4652(6) 0.0679(10) Uiso 0.214(2) R P 2
C13A C 0.2168(12) 0.6900(10) 0.5248(6) 0.0601(8) Uani 0.214(2) D P 2
H13A H 0.2664(12) 0.7387(10) 0.5189(6) 0.0722(10) Uiso 0.214(2) R P 2
C14A C 0.2507(9) 0.6196(7) 0.5677(5) 0.0438(6) Uani 0.214(2) D P 2
H14A H 0.3224(9) 0.6209(7) 0.5915(5) 0.0525(7) Uiso 0.214(2) R P 2
Cu1 Cu 0.277687(14) 0.329053(14) 0.607059(7) 0.02197(7) Uani 1.000000 . . .
P1 P 0.31796(3) 0.26644(3) 0.530736(15) 0.02045(9) Uani 1.000000 . . .
C7 C 0.24250(12) 0.42299(11) 0.66413(6) 0.0208(3) Uani 1.000000 . . .
B1 B 0.26681(13) 0.33044(11) 0.70535(7) 0.0175(3) Uani 1.000000 . . .
C4 C 0.38211(12) 0.34202(10) 0.75509(6) 0.0185(3) Uani 1.000000 . . .
C5 C 0.42086(12) 0.44911(11) 0.78875(7) 0.0234(3) Uani 1.000000 . . .
C6 C 0.34211(14) 0.53369(12) 0.77884(8) 0.0317(4) Uani 1.000000 . . .
H6a H 0.3434(8) 0.5660(6) 0.7425(3) 0.0476(5) Uiso 1.000000 GR . .
H6b H 0.2687(2) 0.50950(17) 0.7771(6) 0.0476(5) Uiso 1.000000 GR . .
H6c H 0.3631(6) 0.5804(5) 0.8106(3) 0.0476(5) Uiso 1.000000 GR . .
C1 C 0.15193(11) 0.29602(10) 0.72072(6) 0.0161(3) Uani 1.000000 . . .
C2 C 0.11470(12) 0.17644(10) 0.71575(6) 0.0207(3) Uani 1.000000 . . .
C3 C 0.19353(14) 0.10006(11) 0.70501(8) 0.0316(4) Uani 1.000000 . . .
H3a H 0.2061(8) 0.1094(6) 0.6665(2) 0.0475(5) Uiso 1.000000 GR . .
H3b H 0.2624(4) 0.1064(6) 0.7340(4) 0.0475(5) Uiso 1.000000 GR . .
H3c H 0.1632(5) 0.03492(12) 0.7076(6) 0.0475(5) Uiso 1.000000 GR . .
C8 C 0.22914(13) 0.47906(11) 0.62350(7) 0.0268(3) Uani 1.000000 D . .
C27 C 0.45631(12) 0.22133(11) 0.54591(6) 0.0217(3) Uani 1.000000 . . .
C32 C 0.48855(13) 0.14858(12) 0.51290(7) 0.0262(3) Uani 1.000000 . . .
H32 H 0.43807(13) 0.12218(12) 0.48052(7) 0.0314(4) Uiso 1.000000 R . .
C31 C 0.59475(14) 0.11484(12) 0.52752(8) 0.0318(4) Uani 1.000000 . . .
H31 H 0.61718(14) 0.06583(12) 0.50479(8) 0.0381(4) Uiso 1.000000 R . .
C30 C 0.66800(14) 0.15232(14) 0.57505(8) 0.0346(4) Uani 1.000000 . . .
H30 H 0.74016(14) 0.12799(14) 0.58531(8) 0.0415(5) Uiso 1.000000 R . .
C29 C 0.63658(14) 0.22529(14) 0.60783(7) 0.0335(4) Uani 1.000000 . . .
H29 H 0.68719(14) 0.25123(14) 0.64032(7) 0.0402(5) Uiso 1.000000 R . .
C28 C 0.53150(13) 0.26004(12) 0.59305(7) 0.0270(3) Uani 1.000000 . . .
H28 H 0.51022(13) 0.31068(12) 0.61513(7) 0.0324(4) Uiso 1.000000 R . .
C15 C 0.23490(12) 0.16115(11) 0.50220(6) 0.0217(3) Uani 1.000000 . . .
C16 C 0.22734(13) 0.08662(13) 0.54073(7) 0.0300(3) Uani 1.000000 . . .
H16 H 0.26550(13) 0.09193(13) 0.57998(7) 0.0360(4) Uiso 1.000000 R . .
C17 C 0.16458(14) 0.00502(13) 0.52210(8) 0.0342(4) Uani 1.000000 . . .
H17 H 0.16017(14) -0.04574(13) 0.54849(8) 0.0411(5) Uiso 1.000000 R . .
C18 C 0.10810(14) -0.00277(12) 0.46496(7) 0.0308(3) Uani 1.000000 . . .
H18 H 0.06422(14) -0.05843(12) 0.45231(7) 0.0370(4) Uiso 1.000000 R . .
C19 C 0.11561(15) 0.07013(13) 0.42658(7) 0.0337(4) Uani 1.000000 . . .
H19 H 0.07693(15) 0.06452(13) 0.38744(7) 0.0405(4) Uiso 1.000000 R . .
C20 C 0.17946(14) 0.15202(12) 0.44470(7) 0.0292(3) Uani 1.000000 . . .
H20 H 0.18522(14) 0.20164(12) 0.41786(7) 0.0350(4) Uiso 1.000000 R . .
C21 C 0.30471(14) 0.35258(11) 0.47159(6) 0.0256(3) Uani 1.000000 . . .
C26 C 0.20429(16) 0.39708(13) 0.44976(8) 0.0377(4) Uani 1.000000 . . .
H26 H 0.14393(16) 0.38032(13) 0.46480(8) 0.0453(5) Uiso 1.000000 R . .
C25 C 0.19268(19) 0.46571(14) 0.40614(9) 0.0471(5) Uani 1.000000 . . .
H25 H 0.12399(19) 0.49524(14) 0.39113(9) 0.0565(6) Uiso 1.000000 R . .
C24 C 0.2792(2) 0.49139(14) 0.38445(8) 0.0474(5) Uani 1.000000 . . .
H24 H 0.2706(2) 0.53873(14) 0.35468(8) 0.0569(6) Uiso 1.000000 R . .
C23 C 0.3787(2) 0.44839(15) 0.40594(9) 0.0488(5) Uani 1.000000 . . .
H23 H 0.4387(2) 0.46610(15) 0.39084(9) 0.0586(6) Uiso 1.000000 R . .
C22 C 0.39205(16) 0.37889(13) 0.44978(8) 0.0372(4) Uani 1.000000 . . .
H22 H 0.46101(16) 0.34973(13) 0.46459(8) 0.0446(5) Uiso 1.000000 R . .
B15 B 0.47841(14) 0.41387(14) 0.73384(8) 0.0271(4) Uani 1.000000 . . .
H15 H 0.46284(14) 0.45081(14) 0.69086(8) 0.0325(4) Uiso 1.000000 R . .
B14 B 0.49533(14) 0.28612(14) 0.74136(8) 0.0262(4) Uani 1.000000 . . .
H14b H 0.49201(14) 0.23749(14) 0.70334(8) 0.0314(4) Uiso 1.000000 R . .
B13 B 0.44183(14) 0.24858(13) 0.79932(7) 0.0243(3) Uani 1.000000 . . .
H13b H 0.40290(14) 0.17532(13) 0.79970(7) 0.0292(4) Uiso 1.000000 R . .
B12 B 0.39253(14) 0.35298(13) 0.82831(7) 0.0226(3) Uani 1.000000 . . .
H12b H 0.32064(14) 0.35002(13) 0.84770(7) 0.0271(4) Uiso 1.000000 R . .
B18 B 0.52054(15) 0.30332(15) 0.86307(8) 0.0291(4) Uani 1.000000 . . .
H18a H 0.53433(15) 0.26624(15) 0.90595(8) 0.0349(4) Uiso 1.000000 R . .
B17 B 0.50388(15) 0.43141(15) 0.85558(8) 0.0295(4) Uani 1.000000 . . .
H17a H 0.50615(15) 0.48002(15) 0.89348(8) 0.0354(5) Uiso 1.000000 R . .
B21 B 0.62280(15) 0.37632(16) 0.84358(9) 0.0350(4) Uani 1.000000 . . .
H21 H 0.70441(15) 0.38779(16) 0.87354(9) 0.0420(5) Uiso 1.000000 R . .
B19 B 0.58486(15) 0.26258(16) 0.80906(9) 0.0324(4) Uani 1.000000 . . .
H19a H 0.64155(15) 0.19870(16) 0.81630(9) 0.0389(5) Uiso 1.000000 R . .
B20 B 0.60667(15) 0.36565(17) 0.76776(9) 0.0346(4) Uani 1.000000 . . .
H20a H 0.67726(15) 0.37013(17) 0.74742(9) 0.0415(5) Uiso 1.000000 R . .
B16 B 0.55634(15) 0.46978(15) 0.79708(9) 0.0331(4) Uani 1.000000 . . .
H16a H 0.59292(15) 0.54396(15) 0.79615(9) 0.0397(5) Uiso 1.000000 R . .
B6 B -0.02061(15) 0.16333(13) 0.68521(8) 0.0267(4) Uani 1.000000 . . .
H6 H -0.05678(15) 0.10039(13) 0.65725(8) 0.0321(4) Uiso 1.000000 R . .
B11 B -0.08772(14) 0.21835(13) 0.73424(8) 0.0268(4) Uani 1.000000 . . .
H11b H -0.16882(14) 0.19254(13) 0.73896(8) 0.0322(4) Uiso 1.000000 R . .
B9 B 0.01457(14) 0.26112(13) 0.79431(8) 0.0256(4) Uani 1.000000 . . .
H9 H 0.00136(14) 0.26363(13) 0.83891(8) 0.0307(4) Uiso 1.000000 R . .
B4 B 0.09125(14) 0.35226(12) 0.76882(8) 0.0228(3) Uani 1.000000 . . .
H4 H 0.12886(14) 0.41516(12) 0.79640(8) 0.0274(4) Uiso 1.000000 R . .
B5 B 0.14331(13) 0.23178(12) 0.78156(7) 0.0208(3) Uani 1.000000 . . .
H5 H 0.21608(13) 0.21404(12) 0.81701(7) 0.0250(4) Uiso 1.000000 R . .
B10 B 0.03236(14) 0.14971(13) 0.76052(8) 0.0239(3) Uani 1.000000 . . .
H10b H 0.03111(14) 0.07777(13) 0.78258(8) 0.0287(4) Uiso 1.000000 R . .
B3 B 0.03701(13) 0.36548(13) 0.69395(8) 0.0240(3) Uani 1.000000 . . .
H3 H 0.03832(13) 0.43734(13) 0.67182(8) 0.0288(4) Uiso 1.000000 R . .
B2 B 0.05754(14) 0.25433(13) 0.66084(7) 0.0235(3) Uani 1.000000 . . .
H2 H 0.07448(14) 0.25158(13) 0.61704(7) 0.0281(4) Uiso 1.000000 R . .
B7 B -0.07206(14) 0.28307(14) 0.67177(8) 0.0290(4) Uani 1.000000 . . .
H7 H -0.14277(14) 0.29983(14) 0.63493(8) 0.0348(4) Uiso 1.000000 R . .
B8 B -0.05170(15) 0.34366(13) 0.73944(9) 0.0281(4) Uani 1.000000 . . .
H8 H -0.10941(15) 0.40061(13) 0.74768(9) 0.0338(4) Uiso 1.000000 R . .
H1 H 0.2857(15) 0.2667(14) 0.6748(8) 0.028(5) Uiso 1.000000 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C14 C9 C10 120.2(2) . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 C14 118.3(2) . . ?
H10 C10 C9 119.96(15) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.96(17) . . ?
H11 C11 C10 120.09(17) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.09(15) . . ?
H12 C12 C11 119.58(16) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.58(18) . . ?
H13 C13 C12 120.10(17) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.10(17) . . ?
C13 C14 C9 119.2(2) . . ?
H14 C14 C9 120.38(15) . . ?
H14 C14 C13 120.38(17) . . ?
C14A C9A C10A 119.9(10) . . ?
C8 C9A C10A 128.9(8) . . ?
C8 C9A C14A 111.1(8) . . ?
H10A C10A C9A 120.3(6) . . ?
C11A C10A C9A 119.4(9) . . ?
C11A C10A H10A 120.3(6) . . ?
H11A C11A C10A 120.5(6) . . ?
C12A C11A C10A 119.1(10) . . ?
C12A C11A H11A 120.5(7) . . ?
H12A C12A C11A 119.1(7) . . ?
C13A C12A C11A 121.7(10) . . ?
C13A C12A H12A 119.1(7) . . ?
H13A C13A C12A 119.6(7) . . ?
C14A C13A C12A 120.8(12) . . ?
C14A C13A H13A 119.6(8) . . ?
C13A C14A C9A 118.8(11) . . ?
H14A C14A C9A 120.6(6) . . ?
H14A C14A C13A 120.6(8) . . ?
C7 Cu1 P1 163.04(4) . . ?
C8 Cu1 P1 130.20(4) . . ?
C8 Cu1 C7 33.18(6) . . ?
H1 Cu1 P1 126.0(6) . . ?
H1 Cu1 C7 70.6(6) . . ?
H1 Cu1 C8 103.8(6) . . ?
C27 P1 Cu1 112.12(5) . . ?
C15 P1 Cu1 113.16(5) . . ?
C15 P1 C27 104.52(7) . . ?
C21 P1 Cu1 113.49(5) . . ?
C21 P1 C27 106.27(7) . . ?
C21 P1 C15 106.61(7) . . ?
B1 C7 Cu1 82.44(8) . . ?
C8 C7 Cu1 82.67(10) . . ?
C8 C7 B1 165.11(15) . . ?
C4 B1 C7 112.02(12) . . ?
C1 B1 C7 108.36(11) . . ?
C1 B1 C4 122.73(12) . . ?
H1 B1 C7 103.9(9) . . ?
H1 B1 C4 103.6(9) . . ?
H1 B1 C1 104.1(9) . . ?
C5 C4 B1 122.08(11) . . ?
B15 C4 B1 113.96(11) . . ?
B15 C4 C5 60.19(9) . . ?
B14 C4 B1 116.89(11) . . ?
B14 C4 C5 108.39(11) . . ?
B14 C4 B15 61.29(10) . . ?
B13 C4 B1 123.63(11) . . ?
B13 C4 C5 108.63(11) . . ?
B13 C4 B15 111.42(12) . . ?
B13 C4 B14 61.49(10) . . ?
B12 C4 B1 125.03(11) . . ?
B12 C4 C5 59.98(9) . . ?
B12 C4 B15 111.06(11) . . ?
B12 C4 B14 111.50(11) . . ?
B12 C4 B13 61.73(10) . . ?
C6 C5 C4 119.06(12) . . ?
B15 C5 C4 61.34(9) . . ?
B15 C5 C6 118.84(13) . . ?
B12 C5 C4 61.23(9) . . ?
B12 C5 C6 117.25(13) . . ?
B12 C5 B15 113.04(12) . . ?
B17 C5 C4 111.49(12) . . ?
B17 C5 C6 119.45(13) . . ?
B17 C5 B15 113.30(12) . . ?
B17 C5 B12 62.42(10) . . ?
B16 C5 C4 111.68(12) . . ?
B16 C5 C6 120.06(13) . . ?
B16 C5 B15 62.21(10) . . ?
B16 C5 B12 113.81(13) . . ?
B16 C5 B17 62.40(11) . . ?
H6a C6 C5 109.5 . . ?
H6b C6 C5 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C5 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C2 C1 B1 120.22(11) . . ?
B4 C1 B1 125.69(11) . . ?
B4 C1 C2 108.51(11) . . ?
B5 C1 B1 124.77(11) . . ?
B5 C1 C2 59.67(9) . . ?
B5 C1 B4 62.18(9) . . ?
B3 C1 B1 118.06(11) . . ?
B3 C1 C2 107.97(10) . . ?
B3 C1 B4 61.70(10) . . ?
B3 C1 B5 111.91(11) . . ?
B2 C1 B1 112.45(11) . . ?
B2 C1 C2 59.89(9) . . ?
B2 C1 B4 111.77(11) . . ?
B2 C1 B5 110.97(11) . . ?
B2 C1 B3 61.36(10) . . ?
C3 C2 C1 119.62(12) . . ?
B6 C2 C1 111.42(11) . . ?
B6 C2 C3 119.58(13) . . ?
B5 C2 C1 60.90(8) . . ?
B5 C2 C3 117.51(13) . . ?
B5 C2 B6 114.22(12) . . ?
B10 C2 C1 111.38(11) . . ?
B10 C2 C3 119.25(12) . . ?
B10 C2 B6 62.64(10) . . ?
B10 C2 B5 62.79(10) . . ?
B2 C2 C1 60.83(9) . . ?
B2 C2 C3 118.47(13) . . ?
B2 C2 B6 62.64(10) . . ?
B2 C2 B5 112.80(11) . . ?
B2 C2 B10 113.86(12) . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
C9A C8 C9 18.8(3) . . ?
Cu1 C8 C9 130.32(14) . . ?
Cu1 C8 C9A 121.9(5) . . ?
C7 C8 C9 165.37(18) . . ?
C7 C8 C9A 162.9(5) . . ?
C7 C8 Cu1 64.15(9) . . ?
C32 C27 P1 122.20(12) . . ?
C28 C27 P1 118.25(12) . . ?
C28 C27 C32 119.54(14) . . ?
H32 C32 C27 120.14(9) . . ?
C31 C32 C27 119.72(15) . . ?
C31 C32 H32 120.14(10) . . ?
H31 C31 C32 119.88(10) . . ?
C30 C31 C32 120.23(16) . . ?
C30 C31 H31 119.88(10) . . ?
H30 C30 C31 119.85(10) . . ?
C29 C30 C31 120.29(16) . . ?
C29 C30 H30 119.85(10) . . ?
H29 C29 C30 120.14(10) . . ?
C28 C29 C30 119.72(16) . . ?
C28 C29 H29 120.14(10) . . ?
C29 C28 C27 120.47(16) . . ?
H28 C28 C27 119.77(9) . . ?
H28 C28 C29 119.77(10) . . ?
C16 C15 P1 117.28(12) . . ?
C20 C15 P1 123.46(12) . . ?
C20 C15 C16 119.25(15) . . ?
H16 C16 C15 119.83(9) . . ?
C17 C16 C15 120.34(15) . . ?
C17 C16 H16 119.83(10) . . ?
H17 C17 C16 119.97(10) . . ?
C18 C17 C16 120.07(16) . . ?
C18 C17 H17 119.97(10) . . ?
H18 C18 C17 120.01(10) . . ?
C19 C18 C17 119.98(16) . . ?
C19 C18 H18 120.01(10) . . ?
H19 C19 C18 119.77(10) . . ?
C20 C19 C18 120.45(15) . . ?
C20 C19 H19 119.77(10) . . ?
C19 C20 C15 119.90(15) . . ?
H20 C20 C15 120.05(9) . . ?
H20 C20 C19 120.05(10) . . ?
C26 C21 P1 118.63(13) . . ?
C22 C21 P1 122.04(13) . . ?
C22 C21 C26 119.23(16) . . ?
H26 C26 C21 120.01(11) . . ?
C25 C26 C21 119.98(19) . . ?
C25 C26 H26 120.01(13) . . ?
H25 C25 C26 119.66(13) . . ?
C24 C25 C26 120.68(19) . . ?
C24 C25 H25 119.66(11) . . ?
H24 C24 C25 120.11(11) . . ?
C23 C24 C25 119.78(18) . . ?
C23 C24 H24 120.11(12) . . ?
H23 C23 C24 119.79(12) . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.79(13) . . ?
C23 C22 C21 119.89(18) . . ?
H22 C22 C21 120.05(10) . . ?
H22 C22 C23 120.05(13) . . ?
C5 B15 C4 58.47(8) . . ?
H15 B15 C4 122.92(8) . . ?
H15 B15 C5 124.13(8) . . ?
B14 B15 C4 59.09(9) . . ?
B14 B15 C5 105.31(12) . . ?
B14 B15 H15 122.09(8) . . ?
B20 B15 C4 106.84(13) . . ?
B20 B15 C5 105.60(13) . . ?
B20 B15 H15 122.07(9) . . ?
B20 B15 B14 60.40(11) . . ?
B16 B15 C4 106.42(12) . . ?
B16 B15 C5 58.55(10) . . ?
B16 B15 H15 121.85(9) . . ?
B16 B15 B14 108.20(14) . . ?
B16 B15 B20 60.32(11) . . ?
B15 B14 C4 59.62(9) . . ?
H14b B14 C4 123.21(7) . . ?
H14b B14 B15 121.78(8) . . ?
B13 B14 C4 58.91(9) . . ?
B13 B14 B15 107.99(12) . . ?
B13 B14 H14b 121.28(8) . . ?
B19 B14 C4 106.67(12) . . ?
B19 B14 B15 108.01(13) . . ?
B19 B14 H14b 121.66(9) . . ?
B19 B14 B13 60.72(10) . . ?
B20 B14 C4 106.71(13) . . ?
B20 B14 B15 59.70(11) . . ?
B20 B14 H14b 121.66(8) . . ?
B20 B14 B13 108.91(13) . . ?
B20 B14 B19 60.37(11) . . ?
B14 B13 C4 59.60(9) . . ?
H13b B13 C4 122.91(7) . . ?
H13b B13 B14 121.53(8) . . ?
B12 B13 C4 59.53(9) . . ?
B12 B13 B14 108.21(12) . . ?
B12 B13 H13b 121.54(8) . . ?
B18 B13 C4 106.73(12) . . ?
B18 B13 B14 107.99(13) . . ?
B18 B13 H13b 121.98(9) . . ?
B18 B13 B12 60.04(10) . . ?
B19 B13 C4 106.54(13) . . ?
B19 B13 B14 59.87(10) . . ?
B19 B13 H13b 122.18(9) . . ?
B19 B13 B12 107.88(13) . . ?
B19 B13 B18 59.88(10) . . ?
C5 B12 C4 58.79(9) . . ?
B13 B12 C4 58.74(9) . . ?
B13 B12 C5 105.33(12) . . ?
H12b B12 C4 123.02(7) . . ?
H12b B12 C5 123.95(8) . . ?
H12b B12 B13 122.27(8) . . ?
B18 B12 C4 106.21(12) . . ?
B18 B12 C5 105.30(12) . . ?
B18 B12 B13 60.17(10) . . ?
B18 B12 H12b 122.56(8) . . ?
B17 B12 C4 106.56(12) . . ?
B17 B12 C5 58.71(10) . . ?
B17 B12 B13 107.98(12) . . ?
B17 B12 H12b 121.84(8) . . ?
B17 B12 B18 59.99(11) . . ?
B12 B18 B13 59.79(10) . . ?
H18a B18 B13 121.77(9) . . ?
H18a B18 B12 121.80(8) . . ?
B17 B18 B13 107.62(13) . . ?
B17 B18 B12 59.93(10) . . ?
B17 B18 H18a 122.04(8) . . ?
B21 B18 B13 107.82(13) . . ?
B21 B18 B12 107.71(14) . . ?
B21 B18 H18a 121.98(9) . . ?
B21 B18 B17 59.72(11) . . ?
B19 B18 B13 60.31(10) . . ?
B19 B18 B12 108.02(12) . . ?
B19 B18 H18a 121.72(9) . . ?
B19 B18 B17 107.59(14) . . ?
B19 B18 B21 59.73(11) . . ?
B12 B17 C5 58.87(9) . . ?
B18 B17 C5 105.50(12) . . ?
B18 B17 B12 60.08(10) . . ?
H17a B17 C5 124.29(8) . . ?
H17a B17 B12 121.44(8) . . ?
H17a B17 B18 121.87(8) . . ?
B21 B17 C5 105.47(13) . . ?
B21 B17 B12 108.52(13) . . ?
B21 B17 B18 60.59(11) . . ?
B21 B17 H17a 121.87(8) . . ?
B16 B17 C5 58.80(10) . . ?
B16 B17 B12 107.96(12) . . ?
B16 B17 B18 108.42(14) . . ?
B16 B17 H17a 121.53(9) . . ?
B16 B17 B21 60.03(12) . . ?
B17 B21 B18 59.69(11) . . ?
H21 B21 B18 121.99(9) . . ?
H21 B21 B17 121.97(8) . . ?
B19 B21 B18 59.83(11) . . ?
B19 B21 B17 107.64(13) . . ?
B19 B21 H21 121.77(9) . . ?
B20 B21 B18 107.89(13) . . ?
B20 B21 B17 107.85(14) . . ?
B20 B21 H21 121.65(8) . . ?
B20 B21 B19 60.17(12) . . ?
B16 B21 B18 107.60(13) . . ?
B16 B21 B17 59.88(11) . . ?
B16 B21 H21 121.85(9) . . ?
B16 B21 B19 107.93(14) . . ?
B16 B21 B20 59.97(12) . . ?
B13 B19 B14 59.41(10) . . ?
B18 B19 B14 107.57(13) . . ?
B18 B19 B13 59.81(10) . . ?
B21 B19 B14 107.95(15) . . ?
B21 B19 B13 107.98(13) . . ?
B21 B19 B18 60.44(11) . . ?
H19a B19 B14 122.08(9) . . ?
H19a B19 B13 122.14(9) . . ?
H19a B19 B18 121.60(9) . . ?
H19a B19 B21 121.47(9) . . ?
B20 B19 B14 59.99(11) . . ?
B20 B19 B13 107.57(13) . . ?
B20 B19 B18 108.31(14) . . ?
B20 B19 B21 60.10(12) . . ?
B20 B19 H19a 121.66(9) . . ?
B14 B20 B15 59.91(10) . . ?
B21 B20 B15 107.73(13) . . ?
B21 B20 B14 107.39(14) . . ?
B19 B20 B15 107.59(13) . . ?
B19 B20 B14 59.64(11) . . ?
B19 B20 B21 59.73(12) . . ?
H20a B20 B15 121.76(9) . . ?
H20a B20 B14 122.06(8) . . ?
H20a B20 B21 122.03(8) . . ?
H20a B20 B19 122.12(9) . . ?
B16 B20 B15 60.02(11) . . ?
B16 B20 B14 107.58(13) . . ?
B16 B20 B21 59.73(12) . . ?
B16 B20 B19 107.39(14) . . ?
B16 B20 H20a 121.98(9) . . ?
B15 B16 C5 59.23(9) . . ?
B17 B16 C5 58.80(10) . . ?
B17 B16 B15 107.95(12) . . ?
B21 B16 C5 105.52(13) . . ?
B21 B16 B15 107.91(14) . . ?
B21 B16 B17 60.09(12) . . ?
B20 B16 C5 105.61(13) . . ?
B20 B16 B15 59.66(11) . . ?
B20 B16 B17 108.29(15) . . ?
B20 B16 B21 60.31(12) . . ?
H16a B16 C5 124.01(9) . . ?
H16a B16 B15 121.66(9) . . ?
H16a B16 B17 121.50(9) . . ?
H16a B16 B21 122.11(9) . . ?
H16a B16 B20 122.08(9) . . ?
H6 B6 C2 124.22(8) . . ?
B11 B6 C2 105.46(12) . . ?
B11 B6 H6 121.91(8) . . ?
B10 B6 C2 58.69(9) . . ?
B10 B6 H6 121.73(8) . . ?
B10 B6 B11 59.92(10) . . ?
B2 B6 C2 58.84(9) . . ?
B2 B6 H6 121.69(8) . . ?
B2 B6 B11 108.28(12) . . ?
B2 B6 B10 107.57(12) . . ?
B7 B6 C2 105.68(12) . . ?
B7 B6 H6 121.74(8) . . ?
B7 B6 B11 60.70(11) . . ?
B7 B6 B10 108.39(13) . . ?
B7 B6 B2 59.99(10) . . ?
H11b B11 B6 122.14(8) . . ?
B9 B11 B6 107.39(12) . . ?
B9 B11 H11b 122.01(8) . . ?
B10 B11 B6 60.02(10) . . ?
B10 B11 H11b 122.00(8) . . ?
B10 B11 B9 59.52(10) . . ?
B7 B11 B6 59.41(11) . . ?
B7 B11 H11b 122.05(8) . . ?
B7 B11 B9 107.66(12) . . ?
B7 B11 B10 107.45(12) . . ?
B8 B11 B6 107.50(12) . . ?
B8 B11 H11b 121.77(8) . . ?
B8 B11 B9 60.08(10) . . ?
B8 B11 B10 107.67(12) . . ?
B8 B11 B7 60.01(11) . . ?
H9 B9 B11 121.96(8) . . ?
B4 B9 B11 107.83(13) . . ?
B4 B9 H9 121.67(8) . . ?
B5 B9 B11 107.92(12) . . ?
B5 B9 H9 121.67(8) . . ?
B5 B9 B4 59.91(9) . . ?
B10 B9 B11 59.82(10) . . ?
B10 B9 H9 121.84(8) . . ?
B10 B9 B4 107.98(12) . . ?
B10 B9 B5 60.17(10) . . ?
B8 B9 B11 59.57(10) . . ?
B8 B9 H9 121.97(8) . . ?
B8 B9 B4 60.16(10) . . ?
B8 B9 B5 107.89(12) . . ?
B8 B9 B10 107.51(13) . . ?
B9 B4 C1 106.63(11) . . ?
H4 B4 C1 122.99(7) . . ?
H4 B4 B9 121.94(8) . . ?
B5 B4 C1 59.26(9) . . ?
B5 B4 B9 60.05(10) . . ?
B5 B4 H4 121.71(8) . . ?
B3 B4 C1 59.60(9) . . ?
B3 B4 B9 107.92(12) . . ?
B3 B4 H4 121.67(8) . . ?
B3 B4 B5 107.89(12) . . ?
B8 B4 C1 106.55(12) . . ?
B8 B4 B9 60.01(10) . . ?
B8 B4 H4 122.10(8) . . ?
B8 B4 B5 107.88(12) . . ?
B8 B4 B3 59.78(10) . . ?
C2 B5 C1 59.42(8) . . ?
B9 B5 C1 106.07(12) . . ?
B9 B5 C2 104.98(12) . . ?
B4 B5 C1 58.56(9) . . ?
B4 B5 C2 105.48(11) . . ?
B4 B5 B9 60.03(10) . . ?
H5 B5 C1 122.73(7) . . ?
H5 B5 C2 123.76(8) . . ?
H5 B5 B9 122.92(8) . . ?
H5 B5 B4 122.44(8) . . ?
B10 B5 C1 106.89(11) . . ?
B10 B5 C2 58.64(9) . . ?
B10 B5 B9 59.57(10) . . ?
B10 B5 B4 107.60(12) . . ?
B10 B5 H5 122.00(8) . . ?
B6 B10 C2 58.67(10) . . ?
B11 B10 C2 105.56(12) . . ?
B11 B10 B6 60.07(10) . . ?
B9 B10 C2 105.47(11) . . ?
B9 B10 B6 108.34(13) . . ?
B9 B10 B11 60.66(10) . . ?
B5 B10 C2 58.58(9) . . ?
B5 B10 B6 107.55(12) . . ?
B5 B10 B11 108.66(12) . . ?
B5 B10 B9 60.26(10) . . ?
H10b B10 C2 124.40(8) . . ?
H10b B10 B6 121.74(8) . . ?
H10b B10 B11 121.69(8) . . ?
H10b B10 B9 121.79(8) . . ?
H10b B10 B5 121.57(8) . . ?
B4 B3 C1 58.70(9) . . ?
H3 B3 C1 123.44(7) . . ?
H3 B3 B4 121.53(8) . . ?
B2 B3 C1 59.26(9) . . ?
B2 B3 B4 107.63(12) . . ?
B2 B3 H3 121.72(8) . . ?
B7 B3 C1 106.84(12) . . ?
B7 B3 B4 108.95(12) . . ?
B7 B3 H3 121.33(8) . . ?
B7 B3 B2 60.23(10) . . ?
B8 B3 C1 106.52(12) . . ?
B8 B3 B4 60.64(10) . . ?
B8 B3 H3 121.56(8) . . ?
B8 B3 B2 108.35(12) . . ?
B8 B3 B7 60.51(10) . . ?
C2 B2 C1 59.28(8) . . ?
B6 B2 C1 106.89(12) . . ?
B6 B2 C2 58.53(9) . . ?
B3 B2 C1 59.38(9) . . ?
B3 B2 C2 105.95(12) . . ?
B3 B2 B6 107.68(12) . . ?
H2 B2 C1 122.37(7) . . ?
H2 B2 C2 123.73(8) . . ?
H2 B2 B6 122.12(8) . . ?
H2 B2 B3 122.11(8) . . ?
B7 B2 C1 106.70(12) . . ?
B7 B2 C2 105.21(12) . . ?
B7 B2 B6 59.71(10) . . ?
B7 B2 B3 59.93(10) . . ?
B7 B2 H2 122.71(8) . . ?
B11 B7 B6 59.90(10) . . ?
B3 B7 B6 108.07(12) . . ?
B3 B7 B11 107.63(13) . . ?
B2 B7 B6 60.30(10) . . ?
B2 B7 B11 107.89(12) . . ?
B2 B7 B3 59.84(10) . . ?
H7 B7 B6 121.65(8) . . ?
H7 B7 B11 121.97(8) . . ?
H7 B7 B3 121.81(8) . . ?
H7 B7 B2 121.75(8) . . ?
B8 B7 B6 107.52(13) . . ?
B8 B7 B11 59.55(10) . . ?
B8 B7 B3 59.85(10) . . ?
B8 B7 B2 107.52(12) . . ?
B8 B7 H7 122.20(8) . . ?
B9 B8 B11 60.36(10) . . ?
B4 B8 B11 108.18(12) . . ?
B4 B8 B9 59.82(10) . . ?
B3 B8 B11 108.18(13) . . ?
B3 B8 B9 107.61(12) . . ?
B3 B8 B4 59.58(10) . . ?
B7 B8 B11 60.44(11) . . ?
B7 B8 B9 108.23(13) . . ?
B7 B8 B4 107.43(12) . . ?
B7 B8 B3 59.65(10) . . ?
H8 B8 B11 121.21(8) . . ?
H8 B8 B9 121.68(8) . . ?
H8 B8 B4 122.07(8) . . ?
H8 B8 B3 122.06(8) . . ?
H8 B8 B7 121.78(8) . . ?
B1 H1 Cu1 103.0(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
C9 C10 1.384(3) . ?
C9 C14 1.392(4) . ?
C9 C8 1.444(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C9A C10A 1.417(13) . ?
C9A C14A 1.387(13) . ?
C9A C8 1.519(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.388(11) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.384(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.346(19) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.399(15) . ?
C14A H14A 0.9500 . ?
Cu1 P1 2.1868(4) . ?
Cu1 C7 2.0037(14) . ?
Cu1 C8 2.2083(16) . ?
Cu1 H1 1.813(19) . ?
P1 C27 1.8144(15) . ?
P1 C15 1.8201(16) . ?
P1 C21 1.8192(16) . ?
C7 B1 1.590(2) . ?
C7 C8 1.218(2) . ?
B1 C4 1.657(2) . ?
B1 C1 1.657(2) . ?
B1 H1 1.200(19) . ?
C4 C5 1.689(2) . ?
C4 B15 1.739(2) . ?
C4 B14 1.729(2) . ?
C4 B13 1.717(2) . ?
C4 B12 1.731(2) . ?
C5 C6 1.512(2) . ?
C5 B15 1.719(2) . ?
C5 B12 1.710(2) . ?
C5 B17 1.707(2) . ?
C5 B16 1.707(2) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C1 C2 1.7016(19) . ?
C1 B4 1.714(2) . ?
C1 B5 1.727(2) . ?
C1 B3 1.731(2) . ?
C1 B2 1.728(2) . ?
C2 C3 1.512(2) . ?
C2 B6 1.707(2) . ?
C2 B5 1.706(2) . ?
C2 B10 1.707(2) . ?
C2 B2 1.712(2) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C27 C32 1.393(2) . ?
C27 C28 1.395(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(2) . ?
C28 H28 0.9500 . ?
C15 C16 1.395(2) . ?
C15 C20 1.392(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C26 1.396(2) . ?
C21 C22 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.369(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.397(3) . ?
C22 H22 0.9500 . ?
B15 H15 1.1200 . ?
B15 B14 1.767(3) . ?
B15 B20 1.764(3) . ?
B15 B16 1.770(3) . ?
B14 H14b 1.1200 . ?
B14 B13 1.762(3) . ?
B14 B19 1.770(3) . ?
B14 B20 1.776(3) . ?
B13 H13b 1.1200 . ?
B13 B12 1.769(2) . ?
B13 B18 1.776(2) . ?
B13 B19 1.785(3) . ?
B12 H12b 1.1200 . ?
B12 B18 1.773(3) . ?
B12 B17 1.771(2) . ?
B18 H18a 1.1200 . ?
B18 B17 1.772(3) . ?
B18 B21 1.788(3) . ?
B18 B19 1.777(3) . ?
B17 H17a 1.1200 . ?
B17 B21 1.772(3) . ?
B17 B16 1.769(3) . ?
B21 H21 1.1200 . ?
B21 B19 1.775(3) . ?
B21 B20 1.782(3) . ?
B21 B16 1.771(3) . ?
B19 H19a 1.1200 . ?
B19 B20 1.783(3) . ?
B20 H20a 1.1200 . ?
B20 B16 1.776(3) . ?
B16 H16a 1.1200 . ?
B6 H6 1.1200 . ?
B6 B11 1.775(3) . ?
B6 B10 1.774(3) . ?
B6 B2 1.777(2) . ?
B6 B7 1.767(3) . ?
B11 H11b 1.1200 . ?
B11 B9 1.788(3) . ?
B11 B10 1.773(3) . ?
B11 B7 1.790(3) . ?
B11 B8 1.774(3) . ?
B9 H9 1.1200 . ?
B9 B4 1.779(2) . ?
B9 B5 1.780(2) . ?
B9 B10 1.767(2) . ?
B9 B8 1.783(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.777(2) . ?
B4 B3 1.767(3) . ?
B4 B8 1.785(3) . ?
B5 H5 1.1200 . ?
B5 B10 1.778(2) . ?
B10 H10b 1.1200 . ?
B3 H3 1.1200 . ?
B3 B2 1.765(2) . ?
B3 B7 1.766(2) . ?
B3 B8 1.770(3) . ?
B2 H2 1.1200 . ?
B2 B7 1.772(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.782(3) . ?
B8 H8 1.1200 . ?
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
C9 C10 C11 C12 -0.7(3) . . . . ?
C9 C14 C13 C12 -1.0(4) . . . . ?
C9 C8 C9A C10A -168.3(15) . . . . ?
C9 C8 C9A C14A 16(2) . . . . ?
C9 C8 C7 Cu1 -172.1(8) . . . . ?
C9 C8 C7 B1 -172.7(6) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C9A C10A C11A C12A 0.6(11) . . . . ?
C9A C14A C13A C12A 1.2(14) . . . . ?
C9A C8 C7 Cu1 115.0(15) . . . . ?
C9A C8 C7 B1 114.4(15) . . . . ?
C10A C11A C12A C13A 4.9(12) . . . . ?
C11A C12A C13A C14A -5.8(15) . . . . ?
Cu1 C7 B1 C4 108.84(7) . . . . ?
Cu1 C7 B1 C1 -112.68(7) . . . . ?
Cu1 C8 C7 B1 -0.6(4) . . . . ?
P1 C27 C32 C31 -178.10(12) . . . . ?
P1 C27 C28 C29 177.28(12) . . . . ?
P1 C15 C16 C17 179.25(13) . . . . ?
P1 C15 C20 C19 -178.52(14) . . . . ?
P1 C21 C26 C25 177.63(14) . . . . ?
P1 C21 C22 C23 -177.34(16) . . . . ?
C7 B1 C4 C5 39.56(14) . . . . ?
C7 B1 C4 B15 -29.13(14) . . . . ?
C7 B1 C4 B14 -97.78(13) . . . . ?
C7 B1 C4 B13 -170.00(11) . . . . ?
C7 B1 C4 B12 113.20(12) . . . . ?
C7 B1 C1 C2 132.77(11) . . . . ?
C7 B1 C1 B4 -76.70(13) . . . . ?
C7 B1 C1 B5 -155.11(10) . . . . ?
C7 B1 C1 B3 -2.87(14) . . . . ?
C7 B1 C1 B2 65.57(12) . . . . ?
B1 C4 C5 C6 7.84(15) . . . . ?
B1 C4 C5 B15 -101.14(17) . . . . ?
B1 C4 C5 B12 114.85(17) . . . . ?
B1 C4 C5 B17 153.24(13) . . . . ?
B1 C4 C5 B16 -139.05(14) . . . . ?
C27 C32 C31 C30 0.80(18) . . . . ?
C27 C28 C29 C30 0.94(18) . . . . ?
C32 C31 C30 C29 -1.29(19) . . . . ?
C31 C30 C29 C28 0.4(2) . . . . ?
C15 C16 C17 C18 -0.47(19) . . . . ?
C15 C20 C19 C18 -1.0(2) . . . . ?
C16 C17 C18 C19 0.9(2) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
C21 C26 C25 C24 -0.7(2) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C26 C25 C24 C23 0.3(2) . . . . ?
C25 C24 C23 C22 -0.1(2) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C9 C10 1 7
C9 C8 1 1
C10 C11 1 6
C11 C12 1 5
C12 C13 1 4
C13 C14 1 3
C14 C9 1 2
C9A C10A 1 7
C9A C8 1 1
C10A C11A 1 6
C11A C12A 1 5
C12A C13A 1 4
C13A C14A 1 3
C14A C9A 1 2
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4814 0.0376 0.0376
2 0.0200 1.3893 0.0026 0.0026
3 0.0200 1.3958 0.0037 0.0037
4 0.0200 1.3608 0.0149 0.0149
5 0.0200 1.3804 0.0031 0.0031
6 0.0200 1.3827 0.0056 0.0056
7 0.0200 1.4006 0.0165 0.0165
