#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011391.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_7011391
loop_
_publ_author_name
'Bowmaker, Graham A.'
'Boyd, Sue E.'
'Hanna, John V.'
'Hart, Robert D.'
'Healy, Peter C.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Structural and spectroscopic studies on three-coordinate complexes of
 copper(i) halides with tricyclohexylphosphine
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2722
_journal_paper_doi               10.1039/b111121n
_journal_year                    2002
_chemical_formula_moiety         'C36 H66 Cl Cu P2 '
_chemical_formula_sum            'C36 H66 Cl Cu P2'
_chemical_formula_weight         659.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.964(3)
_cell_length_b                   15.593(4)
_cell_length_c                   23.987(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.9
_cell_volume                     3696.1(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows version 1.06'
_computing_publication_material  'teXsan for Windows version 1.06'
_computing_structure_refinement  'teXsan for Windows version 1.06'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.03325
_diffrn_orient_matrix_UB_12      0.05104
_diffrn_orient_matrix_UB_13      0.02297
_diffrn_orient_matrix_UB_21      0.03261
_diffrn_orient_matrix_UB_22      -0.03851
_diffrn_orient_matrix_UB_23      0.03224
_diffrn_orient_matrix_UB_31      0.08985
_diffrn_orient_matrix_UB_32      -0.00491
_diffrn_orient_matrix_UB_33      -0.01414
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.06279
_diffrn_reflns_av_sigmaI/netI    0.130
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7194
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        -0.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.735
_refine_ls_goodness_of_fit_ref   1.730
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                3154
_reflns_number_total             6780
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b111121n.txt
_cod_data_source_block           bcuclpcy2
_cod_original_cell_volume        3696(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C36 H66 Cl Cu P2 '
_cod_database_code               7011391
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu 0.46035(5) 0.27444(3) 0.21400(2) 0.0389(2) 1.000 . Uani d ?
Cl 0.3873(2) 0.40929(8) 0.22386(6) 0.1049(6) 1.000 . Uani d ?
P1 0.4783(1) 0.23261(7) 0.12504(4) 0.0320(3) 1.000 . Uani d ?
P2 0.4781(1) 0.20648(6) 0.29885(5) 0.0328(3) 1.000 . Uani d ?
C111 0.3768(4) 0.2981(2) 0.0706(2) 0.036(1) 1.000 . Uani d ?
C112 0.4345(4) 0.3882(3) 0.0652(2) 0.047(1) 1.000 . Uani d ?
C113 0.3460(5) 0.4403(3) 0.0208(2) 0.061(2) 1.000 . Uani d ?
C114 0.2003(5) 0.4451(3) 0.0328(2) 0.065(2) 1.000 . Uani d ?
C115 0.1413(5) 0.3564(3) 0.0388(2) 0.063(2) 1.000 . Uani d ?
C116 0.2297(4) 0.3052(3) 0.0836(2) 0.051(1) 1.000 . Uani d ?
C121 0.6513(4) 0.2358(2) 0.1041(2) 0.034(1) 1.000 . Uani d ?
C122 0.7550(4) 0.1890(3) 0.1460(2) 0.049(1) 1.000 . Uani d ?
C123 0.8980(5) 0.1958(3) 0.1305(2) 0.058(2) 1.000 . Uani d ?
C124 0.9066(5) 0.1674(3) 0.0706(2) 0.061(2) 1.000 . Uani d ?
C125 0.8086(5) 0.2173(3) 0.0298(2) 0.058(2) 1.000 . Uani d ?
C126 0.6645(4) 0.2070(3) 0.0440(2) 0.046(1) 1.000 . Uani d ?
C131 0.4218(4) 0.1194(2) 0.1110(2) 0.035(1) 1.000 . Uani d ?
C132 0.3647(4) 0.0955(3) 0.0506(2) 0.045(1) 1.000 . Uani d ?
C133 0.3407(5) -0.0020(3) 0.0456(2) 0.052(2) 1.000 . Uani d ?
C134 0.2500(5) -0.0340(3) 0.0873(2) 0.068(2) 1.000 . Uani d ?
C135 0.3037(6) -0.0081(3) 0.1469(2) 0.069(2) 1.000 . Uani d ?
C136 0.3247(5) 0.0891(3) 0.1511(2) 0.052(2) 1.000 . Uani d ?
C211 0.5902(4) 0.2654(2) 0.3537(2) 0.036(1) 1.000 . Uani d ?
C212 0.5282(4) 0.3482(3) 0.3718(2) 0.056(2) 1.000 . Uani d ?
C213 0.6250(5) 0.3956(3) 0.4158(2) 0.063(2) 1.000 . Uani d ?
C214 0.7584(5) 0.4139(3) 0.3940(2) 0.062(2) 1.000 . Uani d ?
C215 0.8224(5) 0.3321(3) 0.3762(2) 0.063(2) 1.000 . Uani d ?
C216 0.7258(4) 0.2835(3) 0.3328(2) 0.049(1) 1.000 . Uani d ?
C221 0.3101(4) 0.2066(2) 0.3234(2) 0.037(1) 1.000 . Uani d ?
C222 0.2014(4) 0.1690(3) 0.2795(2) 0.051(2) 1.000 . Uani d ?
C223 0.0595(5) 0.1765(3) 0.2975(2) 0.065(2) 1.000 . Uani d ?
C224 0.0530(5) 0.1360(3) 0.3540(2) 0.064(2) 1.000 . Uani d ?
C225 0.1590(5) 0.1754(3) 0.3979(2) 0.056(2) 1.000 . Uani d ?
C226 0.2993(4) 0.1655(3) 0.3808(2) 0.048(1) 1.000 . Uani d ?
C231 0.5365(4) 0.0929(2) 0.3055(2) 0.040(1) 1.000 . Uani d ?
C232 0.6324(5) 0.0718(3) 0.2628(2) 0.055(2) 1.000 . Uani d ?
C233 0.6640(6) -0.0246(3) 0.2617(2) 0.089(2) 1.000 . Uani d ?
C234 0.7212(6) -0.0560(3) 0.3183(2) 0.090(2) 1.000 . Uani d ?
C235 0.6287(6) -0.0344(3) 0.3620(2) 0.083(2) 1.000 . Uani d ?
C236 0.6005(5) 0.0618(3) 0.3632(2) 0.060(2) 1.000 . Uani d ?
H1 0.3760 0.2699 0.0354 0.043 1.000 . Uiso c ?
H2 0.4385 0.4166 0.1004 0.056 1.000 . Uiso c ?
H3 0.5230 0.3838 0.0548 0.056 1.000 . Uiso c ?
H4 0.3814 0.4969 0.0202 0.074 1.000 . Uiso c ?
H5 0.3481 0.4142 -0.0149 0.074 1.000 . Uiso c ?
H6 0.1971 0.4760 0.0667 0.077 1.000 . Uiso c ?
H7 0.1478 0.4741 0.0027 0.077 1.000 . Uiso c ?
H8 0.0530 0.3617 0.0494 0.076 1.000 . Uiso c ?
H9 0.1365 0.3271 0.0039 0.076 1.000 . Uiso c ?
H10 0.1932 0.2491 0.0853 0.061 1.000 . Uiso c ?
H11 0.2296 0.3328 0.1188 0.061 1.000 . Uiso c ?
H12 0.6773 0.2945 0.1060 0.041 1.000 . Uiso c ?
H13 0.7534 0.2133 0.1822 0.058 1.000 . Uiso c ?
H14 0.7307 0.1302 0.1468 0.058 1.000 . Uiso c ?
H15 0.9267 0.2538 0.1345 0.070 1.000 . Uiso c ?
H16 0.9561 0.1607 0.1554 0.070 1.000 . Uiso c ?
H17 0.9960 0.1766 0.0621 0.073 1.000 . Uiso c ?
H18 0.8854 0.1080 0.0672 0.073 1.000 . Uiso c ?
H19 0.8327 0.2763 0.0318 0.070 1.000 . Uiso c ?
H20 0.8129 0.1967 -0.0072 0.070 1.000 . Uiso c ?
H21 0.6394 0.1484 0.0401 0.056 1.000 . Uiso c ?
H22 0.6053 0.2406 0.0186 0.056 1.000 . Uiso c ?
H23 0.5008 0.0854 0.1195 0.042 1.000 . Uiso c ?
H24 0.2813 0.1246 0.0406 0.054 1.000 . Uiso c ?
H25 0.4272 0.1123 0.0259 0.054 1.000 . Uiso c ?
H26 0.2993 -0.0147 0.0086 0.062 1.000 . Uiso c ?
H27 0.4255 -0.0306 0.0525 0.062 1.000 . Uiso c ?
H28 0.1620 -0.0105 0.0779 0.082 1.000 . Uiso c ?
H29 0.2451 -0.0948 0.0852 0.082 1.000 . Uiso c ?
H30 0.2407 -0.0250 0.1714 0.083 1.000 . Uiso c ?
H31 0.3877 -0.0361 0.1577 0.083 1.000 . Uiso c ?
H32 0.3610 0.1034 0.1885 0.062 1.000 . Uiso c ?
H33 0.2399 0.1169 0.1418 0.062 1.000 . Uiso c ?
H34 0.6067 0.2294 0.3857 0.044 1.000 . Uiso c ?
H35 0.5073 0.3841 0.3399 0.067 1.000 . Uiso c ?
H36 0.4475 0.3351 0.3873 0.067 1.000 . Uiso c ?
H37 0.5849 0.4483 0.4247 0.075 1.000 . Uiso c ?
H38 0.6414 0.3613 0.4487 0.075 1.000 . Uiso c ?
H39 0.7428 0.4513 0.3626 0.075 1.000 . Uiso c ?
H40 0.8183 0.4406 0.4229 0.075 1.000 . Uiso c ?
H41 0.9023 0.3459 0.3604 0.076 1.000 . Uiso c ?
H42 0.8450 0.2967 0.4083 0.076 1.000 . Uiso c ?
H43 0.7663 0.2306 0.3248 0.059 1.000 . Uiso c ?
H44 0.7103 0.3169 0.2995 0.059 1.000 . Uiso c ?
H45 0.2868 0.2652 0.3271 0.045 1.000 . Uiso c ?
H46 0.2028 0.1988 0.2451 0.061 1.000 . Uiso c ?
H47 0.2209 0.1101 0.2743 0.061 1.000 . Uiso c ?
H48 0.0366 0.2355 0.2994 0.078 1.000 . Uiso c ?
H49 -0.0035 0.1487 0.2703 0.078 1.000 . Uiso c ?
H50 -0.0343 0.1451 0.3649 0.077 1.000 . Uiso c ?
H51 0.0693 0.0762 0.3516 0.077 1.000 . Uiso c ?
H52 0.1399 0.2347 0.4016 0.068 1.000 . Uiso c ?
H53 0.1560 0.1475 0.4329 0.068 1.000 . Uiso c ?
H54 0.3196 0.1062 0.3788 0.058 1.000 . Uiso c ?
H55 0.3628 0.1922 0.4083 0.058 1.000 . Uiso c ?
H56 0.4582 0.0586 0.2957 0.049 1.000 . Uiso c ?
H57 0.5918 0.0889 0.2265 0.066 1.000 . Uiso c ?
H58 0.7146 0.1024 0.2723 0.066 1.000 . Uiso c ?
H59 0.5829 -0.0551 0.2496 0.107 1.000 . Uiso c ?
H60 0.7277 -0.0346 0.2361 0.107 1.000 . Uiso c ?
H61 0.7319 -0.1165 0.3169 0.109 1.000 . Uiso c ?
H62 0.8068 -0.0299 0.3288 0.109 1.000 . Uiso c ?
H63 0.5455 -0.0642 0.3532 0.099 1.000 . Uiso c ?
H64 0.6708 -0.0519 0.3980 0.099 1.000 . Uiso c ?
H65 0.6832 0.0915 0.3735 0.072 1.000 . Uiso c ?
H66 0.5405 0.0731 0.3900 0.072 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 144 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 264 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 8 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cu 0 4 0.263 1.266
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 4 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 2 0
2 1 3
1 3 -2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Cu P1 115.79(7) . . . ?
Cl Cu P2 109.27(6) . . . ?
P1 Cu P2 134.57(6) . . . ?
Cu P1 C111 113.9(2) . . . ?
Cu P1 C121 115.9(2) . . . ?
Cu P1 C131 112.6(2) . . . ?
C111 P1 C121 103.6(2) . . . ?
C111 P1 C131 105.6(2) . . . ?
C121 P1 C131 104.2(2) . . . ?
Cu P2 C211 111.9(2) . . . ?
Cu P2 C221 108.4(2) . . . ?
Cu P2 C231 120.3(2) . . . ?
C211 P2 C221 105.1(2) . . . ?
C211 P2 C231 104.9(2) . . . ?
C221 P2 C231 105.0(2) . . . ?
P1 C111 C112 112.9(4) . . . ?
P1 C111 C116 110.1(4) . . . ?
P1 C111 H1 108.2 . . . no
C112 C111 C116 109.2(4) . . . ?
C112 C111 H1 108.2 . . . no
C116 C111 H1 108.2 . . . no
C111 C112 C113 111.0(5) . . . ?
C111 C112 H2 109.1 . . . no
C111 C112 H3 109.1 . . . no
C113 C112 H2 109.1 . . . no
C113 C112 H3 109.1 . . . no
H2 C112 H3 109.5 . . . no
C112 C113 C114 111.9(5) . . . ?
C112 C113 H4 108.8 . . . no
C112 C113 H5 108.9 . . . no
C114 C113 H4 108.9 . . . no
C114 C113 H5 108.9 . . . no
H4 C113 H5 109.5 . . . no
C113 C114 C115 111.4(5) . . . ?
C113 C114 H6 109.0 . . . no
C113 C114 H7 109.0 . . . no
C115 C114 H6 109.0 . . . no
C115 C114 H7 109.0 . . . no
H6 C114 H7 109.5 . . . no
C114 C115 C116 110.4(5) . . . ?
C114 C115 H8 109.2 . . . no
C114 C115 H9 109.3 . . . no
C116 C115 H8 109.2 . . . no
C116 C115 H9 109.2 . . . no
H8 C115 H9 109.5 . . . no
C111 C116 C115 112.0(5) . . . ?
C111 C116 H10 108.8 . . . no
C111 C116 H11 108.9 . . . no
C115 C116 H10 108.8 . . . no
C115 C116 H11 108.9 . . . no
H10 C116 H11 109.5 . . . no
P1 C121 C122 112.4(4) . . . ?
P1 C121 C126 116.2(4) . . . ?
P1 C121 H12 105.7 . . . no
C122 C121 C126 110.2(4) . . . ?
C122 C121 H12 105.7 . . . no
C126 C121 H12 105.7 . . . no
C121 C122 C123 112.4(5) . . . ?
C121 C122 H13 108.7 . . . no
C121 C122 H14 108.7 . . . no
C123 C122 H13 108.7 . . . no
C123 C122 H14 108.7 . . . no
H13 C122 H14 109.5 . . . no
C122 C123 C124 112.3(5) . . . ?
C122 C123 H15 108.7 . . . no
C122 C123 H16 108.7 . . . no
C124 C123 H15 108.8 . . . no
C124 C123 H16 108.8 . . . no
H15 C123 H16 109.5 . . . no
C123 C124 C125 110.7(5) . . . ?
C123 C124 H17 109.1 . . . no
C123 C124 H18 109.1 . . . no
C125 C124 H17 109.2 . . . no
C125 C124 H18 109.2 . . . no
H17 C124 H18 109.5 . . . no
C124 C125 C126 110.4(5) . . . ?
C124 C125 H19 109.2 . . . no
C124 C125 H20 109.2 . . . no
C126 C125 H19 109.2 . . . no
C126 C125 H20 109.2 . . . no
H19 C125 H20 109.5 . . . no
C121 C126 C125 112.1(5) . . . ?
C121 C126 H21 108.8 . . . no
C121 C126 H22 108.8 . . . no
C125 C126 H21 108.8 . . . no
C125 C126 H22 108.8 . . . no
H21 C126 H22 109.5 . . . no
P1 C131 C132 117.8(4) . . . ?
P1 C131 C136 112.3(4) . . . ?
P1 C131 H23 105.4 . . . no
C132 C131 C136 109.4(4) . . . ?
C132 C131 H23 105.4 . . . no
C136 C131 H23 105.4 . . . no
C131 C132 C133 110.4(5) . . . ?
C131 C132 H24 109.2 . . . no
C131 C132 H25 109.2 . . . no
C133 C132 H24 109.2 . . . no
C133 C132 H25 109.2 . . . no
H24 C132 H25 109.5 . . . no
C132 C133 C134 111.9(5) . . . ?
C132 C133 H26 108.9 . . . no
C132 C133 H27 108.9 . . . no
C134 C133 H26 108.9 . . . no
C134 C133 H27 108.9 . . . no
H26 C133 H27 109.5 . . . no
C133 C134 C135 111.4(5) . . . ?
C133 C134 H28 109.0 . . . no
C133 C134 H29 109.0 . . . no
C135 C134 H28 109.0 . . . no
C135 C134 H29 109.0 . . . no
H28 C134 H29 109.5 . . . no
C134 C135 C136 110.8(5) . . . ?
C134 C135 H30 109.2 . . . no
C134 C135 H31 109.2 . . . no
C136 C135 H30 109.1 . . . no
C136 C135 H31 109.1 . . . no
H30 C135 H31 109.5 . . . no
C131 C136 C135 111.0(5) . . . ?
C131 C136 H32 109.1 . . . no
C131 C136 H33 109.1 . . . no
C135 C136 H32 109.1 . . . no
C135 C136 H33 109.1 . . . no
H32 C136 H33 109.5 . . . no
P2 C211 C212 113.2(4) . . . ?
P2 C211 C216 109.7(4) . . . ?
P2 C211 H34 107.8 . . . no
C212 C211 C216 110.3(5) . . . ?
C212 C211 H34 107.8 . . . no
C216 C211 H34 107.8 . . . no
C211 C212 C213 111.4(5) . . . ?
C211 C212 H35 109.0 . . . no
C211 C212 H36 109.0 . . . no
C213 C212 H35 109.0 . . . no
C213 C212 H36 109.0 . . . no
H35 C212 H36 109.5 . . . no
C212 C213 C214 110.9(5) . . . ?
C212 C213 H37 109.1 . . . no
C212 C213 H38 109.1 . . . no
C214 C213 H37 109.1 . . . no
C214 C213 H38 109.1 . . . no
H37 C213 H38 109.5 . . . no
C213 C214 C215 111.0(5) . . . ?
C213 C214 H39 109.1 . . . no
C213 C214 H40 109.1 . . . no
C215 C214 H39 109.1 . . . no
C215 C214 H40 109.1 . . . no
H39 C214 H40 109.5 . . . no
C214 C215 C216 111.0(5) . . . ?
C214 C215 H41 109.1 . . . no
C214 C215 H42 109.1 . . . no
C216 C215 H41 109.1 . . . no
C216 C215 H42 109.1 . . . no
H41 C215 H42 109.5 . . . no
C211 C216 C215 112.0(5) . . . ?
C211 C216 H43 108.8 . . . no
C211 C216 H44 108.8 . . . no
C215 C216 H43 108.8 . . . no
C215 C216 H44 108.8 . . . no
H43 C216 H44 109.5 . . . no
P2 C221 C222 111.8(4) . . . ?
P2 C221 C226 117.3(4) . . . ?
P2 C221 H45 105.8 . . . no
C222 C221 C226 109.4(4) . . . ?
C222 C221 H45 105.8 . . . no
C226 C221 H45 105.8 . . . no
C221 C222 C223 111.9(5) . . . ?
C221 C222 H46 108.9 . . . no
C221 C222 H47 108.9 . . . no
C223 C222 H46 108.9 . . . no
C223 C222 H47 108.8 . . . no
H46 C222 H47 109.5 . . . no
C222 C223 C224 111.6(5) . . . ?
C222 C223 H48 108.9 . . . no
C222 C223 H49 108.9 . . . no
C224 C223 H48 108.9 . . . no
C224 C223 H49 108.9 . . . no
H48 C223 H49 109.5 . . . no
C223 C224 C225 110.3(5) . . . ?
C223 C224 H50 109.3 . . . no
C223 C224 H51 109.3 . . . no
C225 C224 H50 109.3 . . . no
C225 C224 H51 109.3 . . . no
H50 C224 H51 109.5 . . . no
C224 C225 C226 110.8(5) . . . ?
C224 C225 H52 109.1 . . . no
C224 C225 H53 109.2 . . . no
C226 C225 H52 109.1 . . . no
C226 C225 H53 109.2 . . . no
H52 C225 H53 109.5 . . . no
C221 C226 C225 112.0(5) . . . ?
C221 C226 H54 108.9 . . . no
C221 C226 H55 108.9 . . . no
C225 C226 H54 108.8 . . . no
C225 C226 H55 108.8 . . . no
H54 C226 H55 109.5 . . . no
P2 C231 C232 111.4(4) . . . ?
P2 C231 C236 117.9(4) . . . ?
P2 C231 H56 106.1 . . . no
C232 C231 C236 108.4(5) . . . ?
C232 C231 H56 106.1 . . . no
C236 C231 H56 106.1 . . . no
C231 C232 C233 111.8(5) . . . ?
C231 C232 H57 108.9 . . . no
C231 C232 H58 108.9 . . . no
C233 C232 H57 108.9 . . . no
C233 C232 H58 108.9 . . . no
H57 C232 H58 109.5 . . . no
C232 C233 C234 111.2(6) . . . ?
C232 C233 H59 109.0 . . . no
C232 C233 H60 109.0 . . . no
C234 C233 H59 109.0 . . . no
C234 C233 H60 109.0 . . . no
H59 C233 H60 109.5 . . . no
C233 C234 C235 111.2(6) . . . ?
C233 C234 H61 109.1 . . . no
C233 C234 H62 109.1 . . . no
C235 C234 H61 109.0 . . . no
C235 C234 H62 109.0 . . . no
H61 C234 H62 109.5 . . . no
C234 C235 C236 111.1(6) . . . ?
C234 C235 H63 109.1 . . . no
C234 C235 H64 109.1 . . . no
C236 C235 H63 109.0 . . . no
C236 C235 H64 109.1 . . . no
H63 C235 H64 109.4 . . . no
C231 C236 C235 110.6(5) . . . ?
C231 C236 H65 109.2 . . . no
C231 C236 H66 109.2 . . . no
C235 C236 H65 109.2 . . . no
C235 C236 H66 109.2 . . . no
H65 C236 H66 109.5 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu Cl 2.247(2) . . ?
Cu P1 2.260(2) . . ?
Cu P2 2.281(2) . . ?
P1 C111 1.853(5) . . ?
P1 C121 1.856(5) . . ?
P1 C131 1.870(5) . . ?
P2 C211 1.856(5) . . ?
P2 C221 1.845(5) . . ?
P2 C231 1.864(5) . . ?
C111 C112 1.529(7) . . ?
C111 C116 1.541(7) . . ?
C111 H1 0.95 . . no
C112 C113 1.528(8) . . ?
C112 H2 0.95 . . no
C112 H3 0.95 . . no
C113 C114 1.518(8) . . ?
C113 H4 0.95 . . no
C113 H5 0.95 . . no
C114 C115 1.517(8) . . ?
C114 H6 0.95 . . no
C114 H7 0.95 . . no
C115 C116 1.524(8) . . ?
C115 H8 0.95 . . no
C115 H9 0.95 . . no
C116 H10 0.95 . . no
C116 H11 0.95 . . no
C121 C122 1.531(7) . . ?
C121 C126 1.531(7) . . ?
C121 H12 0.95 . . no
C122 C123 1.521(7) . . ?
C122 H13 0.95 . . no
C122 H14 0.95 . . no
C123 C124 1.516(8) . . ?
C123 H15 0.95 . . no
C123 H16 0.95 . . no
C124 C125 1.508(8) . . ?
C124 H17 0.95 . . no
C124 H18 0.95 . . no
C125 C126 1.526(7) . . ?
C125 H19 0.95 . . no
C125 H20 0.95 . . no
C126 H21 0.95 . . no
C126 H22 0.95 . . no
C131 C132 1.531(7) . . ?
C131 C136 1.524(7) . . ?
C131 H23 0.95 . . no
C132 C133 1.542(7) . . ?
C132 H24 0.95 . . no
C132 H25 0.95 . . no
C133 C134 1.516(8) . . ?
C133 H26 0.95 . . no
C133 H27 0.95 . . no
C134 C135 1.515(9) . . ?
C134 H28 0.95 . . no
C134 H29 0.95 . . no
C135 C136 1.532(7) . . ?
C135 H30 0.95 . . no
C135 H31 0.95 . . no
C136 H32 0.95 . . no
C136 H33 0.95 . . no
C211 C212 1.518(7) . . ?
C211 C216 1.526(7) . . ?
C211 H34 0.95 . . no
C212 C213 1.527(8) . . ?
C212 H35 0.95 . . no
C212 H36 0.95 . . no
C213 C214 1.516(8) . . ?
C213 H37 0.95 . . no
C213 H38 0.95 . . no
C214 C215 1.512(8) . . ?
C214 H39 0.95 . . no
C214 H40 0.95 . . no
C215 C216 1.526(8) . . ?
C215 H41 0.95 . . no
C215 H42 0.95 . . no
C216 H43 0.95 . . no
C216 H44 0.95 . . no
C221 C222 1.528(7) . . ?
C221 C226 1.533(7) . . ?
C221 H45 0.95 . . no
C222 C223 1.535(8) . . ?
C222 H46 0.95 . . no
C222 H47 0.95 . . no
C223 C224 1.506(8) . . ?
C223 H48 0.95 . . no
C223 H49 0.95 . . no
C224 C225 1.521(8) . . ?
C224 H50 0.95 . . no
C224 H51 0.95 . . no
C225 C226 1.514(7) . . ?
C225 H52 0.95 . . no
C225 H53 0.95 . . no
C226 H54 0.95 . . no
C226 H55 0.95 . . no
C231 C232 1.525(7) . . ?
C231 C236 1.528(8) . . ?
C231 H56 0.95 . . no
C232 C233 1.536(8) . . ?
C232 H57 0.95 . . no
C232 H58 0.95 . . no
C233 C234 1.487(9) . . ?
C233 H59 0.95 . . no
C233 H60 0.95 . . no
C234 C235 1.519(9) . . ?
C234 H61 0.95 . . no
C234 H62 0.95 . . no
C235 C236 1.528(8) . . ?
C235 H63 0.95 . . no
C235 H64 0.95 . . no
C236 H65 0.95 . . no
C236 H66 0.95 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C134 H36 2.9519 . 2_545 no
C134 C212 3.566(8) . 2_545 no
C234 H12 3.0478 . 2_645 no
H4 H53 2.6514 . 2 no
H4 H4 2.6677 . 3_665 no
H6 H54 2.4313 . 2 no
H8 H19 2.5553 . 1_455 no
H10 H17 2.2735 . 1_455 no
H12 H61 2.3962 . 2_655 no
H13 H61 2.6574 . 2_655 no
H18 H37 2.5125 . 2_645 no
H20 H29 2.4666 . 3_655 no
H21 H26 2.5025 . 3_655 no
H24 H38 2.4628 . 4_454 no
H25 H40 2.6970 . 4_454 no
H26 H40 2.3879 . 4_454 no
H27 H40 2.5856 . 2_645 no
H28 H37 2.5358 . 2_545 no
H29 H36 2.3736 . 2_545 no
H39 H60 2.4331 . 2_655 no
H43 H50 2.4812 . 1_655 no
H44 H60 2.5699 . 2_655 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu P1 C111 C112 . . . . 71.5(4) no
Cu P1 C111 C116 . . . . -50.7(4) no
Cu P1 C121 C122 . . . . 51.3(4) no
Cu P1 C121 C126 . . . . 179.6(3) no
Cu P1 C131 C132 . . . . 151.6(3) no
Cu P1 C131 C136 . . . . 23.1(4) no
Cu P2 C211 C212 . . . . 71.2(4) no
Cu P2 C211 C216 . . . . -52.4(4) no
Cu P2 C221 C222 . . . . 53.8(4) no
Cu P2 C221 C226 . . . . -178.7(3) no
Cu P2 C231 C232 . . . . 29.6(5) no
Cu P2 C231 C236 . . . . 155.8(4) no
Cl Cu P1 C111 . . . . -20.3(2) no
Cl Cu P1 C121 . . . . 99.8(2) no
Cl Cu P1 C131 . . . . -140.4(2) no
Cl Cu P2 C211 . . . . -56.2(2) no
Cl Cu P2 C221 . . . . 59.3(2) no
Cl Cu P2 C231 . . . . 180.0(2) no
P1 Cu P2 C211 . . . . 131.4(2) no
P1 Cu P2 C221 . . . . -113.2(2) no
P1 Cu P2 C231 . . . . 7.5(2) no
P1 C111 C112 C113 . . . . -178.8(4) no
P1 C111 C116 C115 . . . . -178.3(4) no
P1 C121 C122 C123 . . . . -176.9(4) no
P1 C121 C126 C125 . . . . 176.4(4) no
P1 C131 C132 C133 . . . . 172.8(4) no
P1 C131 C136 C135 . . . . -168.1(4) no
P2 Cu P1 C111 . . . . 151.8(2) no
P2 Cu P1 C121 . . . . -88.1(2) no
P2 Cu P1 C131 . . . . 31.7(2) no
P2 C211 C212 C213 . . . . -178.6(4) no
P2 C211 C216 C215 . . . . 180.0(4) no
P2 C221 C222 C223 . . . . -174.7(4) no
P2 C221 C226 C225 . . . . 175.9(4) no
P2 C231 C232 C233 . . . . -171.3(5) no
P2 C231 C236 C235 . . . . 174.3(4) no
C111 P1 C121 C122 . . . . 176.8(4) no
C111 P1 C121 C126 . . . . -54.9(4) no
C111 P1 C131 C132 . . . . 26.8(5) no
C111 P1 C131 C136 . . . . -101.7(4) no
C111 C112 C113 C114 . . . . 56.0(7) no
C111 C116 C115 C114 . . . . -56.9(7) no
C112 C111 P1 C121 . . . . -55.2(4) no
C112 C111 P1 C131 . . . . -164.4(4) no
C112 C111 C116 C115 . . . . 57.3(6) no
C112 C113 C114 C115 . . . . -55.2(7) no
C113 C112 C111 C116 . . . . -56.0(6) no
C113 C114 C115 C116 . . . . 55.1(7) no
C116 C111 P1 C121 . . . . -177.5(4) no
C116 C111 P1 C131 . . . . 73.3(4) no
C121 P1 C131 C132 . . . . -82.1(4) no
C121 P1 C131 C136 . . . . 149.4(4) no
C121 C122 C123 C124 . . . . -53.3(7) no
C121 C126 C125 C124 . . . . 57.6(6) no
C122 C121 P1 C131 . . . . -73.0(4) no
C122 C121 C126 C125 . . . . -54.2(6) no
C122 C123 C124 C125 . . . . 55.7(7) no
C123 C122 C121 C126 . . . . 51.7(6) no
C123 C124 C125 C126 . . . . -57.3(6) no
C126 C121 P1 C131 . . . . 55.3(4) no
C131 C132 C133 C134 . . . . 55.5(7) no
C131 C136 C135 C134 . . . . -58.0(7) no
C132 C131 C136 C135 . . . . 59.1(7) no
C132 C133 C134 C135 . . . . -54.2(8) no
C133 C132 C131 C136 . . . . -57.3(6) no
C133 C134 C135 C136 . . . . 54.9(8) no
C211 P2 C221 C222 . . . . 173.6(4) no
C211 P2 C221 C226 . . . . -59.0(4) no
C211 P2 C231 C232 . . . . -97.5(4) no
C211 P2 C231 C236 . . . . 28.7(5) no
C211 C212 C213 C214 . . . . 56.8(7) no
C211 C216 C215 C214 . . . . -55.1(7) no
C212 C211 P2 C221 . . . . -46.2(4) no
C212 C211 P2 C231 . . . . -156.7(4) no
C212 C211 C216 C215 . . . . 54.7(6) no
C212 C213 C214 C215 . . . . -56.6(7) no
C213 C212 C211 C216 . . . . -55.3(6) no
C213 C214 C215 C216 . . . . 55.7(7) no
C216 C211 P2 C221 . . . . -169.8(4) no
C216 C211 P2 C231 . . . . 79.7(4) no
C221 P2 C231 C232 . . . . 151.9(4) no
C221 P2 C231 C236 . . . . -81.9(5) no
C221 C222 C223 C224 . . . . -55.4(7) no
C221 C226 C225 C224 . . . . 57.9(7) no
C222 C221 P2 C231 . . . . -76.0(4) no
C222 C221 C226 C225 . . . . -55.5(6) no
C222 C223 C224 C225 . . . . 56.2(7) no
C223 C222 C221 C226 . . . . 53.7(6) no
C223 C224 C225 C226 . . . . -57.4(7) no
C226 C221 P2 C231 . . . . 51.5(4) no
C231 C232 C233 C234 . . . . -56.6(8) no
C231 C236 C235 C234 . . . . 58.1(8) no
C232 C231 C236 C235 . . . . -58.1(7) no
C232 C233 C234 C235 . . . . 54.6(9) no
C233 C232 C231 C236 . . . . 57.4(7) no
C233 C234 C235 C236 . . . . -55.9(9) no
