#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/27/4102784.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_4102784
loop_
_publ_author_name
'Ryo Yazaki'
'Naoya Kumagai'
'Masakatsu Shibasaki'
_publ_section_title
;
 Direct Catalytic Asymmetric Conjugate Addition of Terminal Alkynes to
 α,β-Unsaturated Thioamides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10275
_journal_page_last               10277
_journal_paper_doi               10.1021/ja105141x
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C74 H100 Cu O8 P2, C50 H56 O4 P, 2(C6 H14), 2(C2 H4 O2) '
_chemical_formula_sum            'C140 H192 Cu O16 P3'
_chemical_formula_weight         2287.51
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.427(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   17.2825(3)
_cell_length_b                   23.4559(4)
_cell_length_c                   18.2009(13)
_cell_measurement_reflns_used    86756
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.3
_cell_volume                     6717.8(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            160176
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2468.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  11328 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         23931
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1114P)²+0.3698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                21963
_reflns_number_total             23931
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja105141x_si_001.cif
_cod_data_source_block           '_100528-1'
_cod_original_cell_volume        6717.8(5)
_cod_original_formula_sum        'C140 H192 Cu O16 P3 '
_cod_database_code               4102784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56320(2) 0.794965(18) 0.19172(2) 0.03588(10) Uani 1 1 d . . .
P1 P 0.66424(4) 0.74553(3) 0.28964(4) 0.03545(15) Uani 1 1 d . . .
P2 P 0.44205(4) 0.77765(3) 0.20261(4) 0.03407(15) Uani 1 1 d . . .
O1 O 0.59022(17) 0.77422(11) 0.57894(13) 0.0554(6) Uani 1 1 d . . .
O2 O 0.49126(15) 0.72622(11) 0.46910(13) 0.0509(5) Uani 1 1 d . . .
O3 O 0.55728(17) 0.61167(10) 0.41802(14) 0.0521(6) Uani 1 1 d . . .
O4 O 0.4789(2) 0.54089(11) 0.33262(17) 0.0669(7) Uani 1 1 d . . .
O5 O 0.65044(19) 0.49863(11) 0.20775(16) 0.0615(7) Uani 1 1 d . . .
O6 O 1.01004(16) 0.84163(16) 0.36570(18) 0.0760(9) Uani 1 1 d . . .
O7 O 0.09809(14) 0.82182(13) -0.05620(15) 0.0582(6) Uani 1 1 d . . .
O8 O 0.41434(15) 0.93423(9) 0.45054(13) 0.0449(5) Uani 1 1 d . . .
C1 C 0.64875(18) 0.74953(13) 0.38352(16) 0.0367(6) Uani 1 1 d . . .
C2 C 0.7085(2) 0.77637(14) 0.45096(18) 0.0423(7) Uani 1 1 d . . .
H2 H 0.7603 0.7886 0.4495 0.051 Uiso 1 1 calc R . .
C3 C 0.6959(2) 0.78628(15) 0.52117(18) 0.0466(7) Uani 1 1 d . . .
H3 H 0.7377 0.8045 0.5670 0.056 Uiso 1 1 calc R . .
C4 C 0.6206(2) 0.76829(14) 0.52001(17) 0.0430(7) Uani 1 1 d . . .
C5 C 0.5149(2) 0.74199(15) 0.55207(19) 0.0506(8) Uani 1 1 d . . .
H5A H 0.4689 0.7647 0.5568 0.061 Uiso 1 1 calc R . .
H5B H 0.5238 0.7073 0.5857 0.061 Uiso 1 1 calc R . .
C6 C 0.5606(2) 0.74022(13) 0.45427(18) 0.0403(6) Uani 1 1 d . . .
C7 C 0.57127(19) 0.72949(13) 0.38425(17) 0.0369(6) Uani 1 1 d . . .
C8 C 0.50935(19) 0.69144(13) 0.32162(18) 0.0384(6) Uani 1 1 d . . .
C9 C 0.5096(2) 0.63445(15) 0.34383(19) 0.0448(7) Uani 1 1 d . . .
C10 C 0.5192(3) 0.55736(17) 0.4155(2) 0.0670(11) Uani 1 1 d . . .
H10A H 0.4769 0.5598 0.4390 0.080 Uiso 1 1 calc R . .
H10B H 0.5630 0.5291 0.4467 0.080 Uiso 1 1 calc R . .
C11 C 0.4630(2) 0.59253(15) 0.2917(2) 0.0515(8) Uani 1 1 d . . .
C12 C 0.4131(2) 0.60326(15) 0.2119(2) 0.0505(8) Uani 1 1 d . . .
H12 H 0.3840 0.5739 0.1749 0.061 Uiso 1 1 calc R . .
C13 C 0.4081(2) 0.66033(14) 0.1888(2) 0.0451(7) Uani 1 1 d . . .
H13 H 0.3727 0.6698 0.1344 0.054 Uiso 1 1 calc R . .
C14 C 0.45188(18) 0.70416(13) 0.24105(17) 0.0376(6) Uani 1 1 d . . .
C15 C 0.6655(2) 0.66976(14) 0.26789(19) 0.0417(7) Uani 1 1 d . . .
C16 C 0.62724(19) 0.65303(13) 0.18803(18) 0.0403(6) Uani 1 1 d . . .
H16 H 0.6021 0.6812 0.1476 0.048 Uiso 1 1 calc R . .
C17 C 0.6243(2) 0.59588(15) 0.1649(2) 0.0462(7) Uani 1 1 d . . .
C18 C 0.6613(2) 0.55630(15) 0.2280(2) 0.0477(7) Uani 1 1 d . . .
C19 C 0.7090(2) 0.57229(15) 0.3087(2) 0.0509(8) Uani 1 1 d . . .
C20 C 0.7073(2) 0.62984(14) 0.32737(18) 0.0447(7) Uani 1 1 d . . .
H20 H 0.7354 0.6419 0.3819 0.054 Uiso 1 1 calc R . .
C21 C 0.5914(3) 0.57998(17) 0.0749(2) 0.0565(9) Uani 1 1 d . . .
C22 C 0.5168(4) 0.5372(2) 0.0487(3) 0.0875(15) Uani 1 1 d . . .
H22A H 0.4966 0.5294 -0.0092 0.105 Uiso 1 1 calc R . .
H22B H 0.4704 0.5534 0.0596 0.105 Uiso 1 1 calc R . .
H22C H 0.5362 0.5016 0.0790 0.105 Uiso 1 1 calc R . .
C23 C 0.6643(3) 0.5552(2) 0.0598(3) 0.0759(13) Uani 1 1 d . . .
H23A H 0.7077 0.5846 0.0691 0.091 Uiso 1 1 calc R . .
H23B H 0.6434 0.5418 0.0039 0.091 Uiso 1 1 calc R . .
H23C H 0.6892 0.5232 0.0967 0.091 Uiso 1 1 calc R . .
C24 C 0.5590(3) 0.63285(18) 0.0206(2) 0.0650(10) Uani 1 1 d . . .
H24A H 0.6041 0.6616 0.0363 0.078 Uiso 1 1 calc R . .
H24B H 0.5095 0.6486 0.0268 0.078 Uiso 1 1 calc R . .
H24C H 0.5427 0.6220 -0.0358 0.078 Uiso 1 1 calc R . .
C25 C 0.5822(4) 0.4722(2) 0.2200(3) 0.0774(13) Uani 1 1 d . . .
H25A H 0.5912 0.4767 0.2765 0.093 Uiso 1 1 calc R . .
H25B H 0.5801 0.4316 0.2069 0.093 Uiso 1 1 calc R . .
H25C H 0.5284 0.4903 0.1850 0.093 Uiso 1 1 calc R . .
C26 C 0.7685(3) 0.53149(16) 0.3759(2) 0.0645(10) Uani 1 1 d D . .
C27 C 0.8178(8) 0.5608(5) 0.4545(5) 0.087(3) Uiso 0.463(10) 1 d PD A 1
H27A H 0.8479 0.5936 0.4455 0.104 Uiso 0.463(10) 1 calc PR A 1
H27B H 0.8591 0.5341 0.4918 0.104 Uiso 0.463(10) 1 calc PR A 1
H27C H 0.7788 0.5738 0.4776 0.104 Uiso 0.463(10) 1 calc PR A 1
C28 C 0.7240(8) 0.4799(5) 0.3918(9) 0.098(4) Uiso 0.463(10) 1 d PD A 1
H28A H 0.6911 0.4603 0.3409 0.117 Uiso 0.463(10) 1 calc PR A 1
H28B H 0.6858 0.4926 0.4161 0.117 Uiso 0.463(10) 1 calc PR A 1
H28C H 0.7665 0.4538 0.4289 0.117 Uiso 0.463(10) 1 calc PR A 1
C29 C 0.8294(6) 0.5056(5) 0.3434(7) 0.078(3) Uiso 0.463(10) 1 d PD A 1
H29A H 0.7967 0.4855 0.2927 0.094 Uiso 0.463(10) 1 calc PR A 1
H29B H 0.8676 0.4788 0.3830 0.094 Uiso 0.463(10) 1 calc PR A 1
H29C H 0.8628 0.5361 0.3336 0.094 Uiso 0.463(10) 1 calc PR A 1
C27A C 0.8507(5) 0.5623(4) 0.4277(6) 0.076(3) Uiso 0.537(10) 1 d PD A 2
H27D H 0.8373 0.5979 0.4482 0.091 Uiso 0.537(10) 1 calc PR A 2
H27E H 0.8823 0.5709 0.3952 0.091 Uiso 0.537(10) 1 calc PR A 2
H27F H 0.8852 0.5379 0.4732 0.091 Uiso 0.537(10) 1 calc PR A 2
C28A C 0.7286(6) 0.5196(5) 0.4351(5) 0.083(3) Uiso 0.537(10) 1 d PD A 2
H28D H 0.7123 0.5557 0.4519 0.100 Uiso 0.537(10) 1 calc PR A 2
H28E H 0.7698 0.4998 0.4826 0.100 Uiso 0.537(10) 1 calc PR A 2
H28F H 0.6781 0.4956 0.4090 0.100 Uiso 0.537(10) 1 calc PR A 2
C29A C 0.7936(7) 0.4770(4) 0.3477(6) 0.084(3) Uiso 0.537(10) 1 d PD A 2
H29D H 0.7425 0.4555 0.3143 0.100 Uiso 0.537(10) 1 calc PR A 2
H29E H 0.8288 0.4540 0.3946 0.100 Uiso 0.537(10) 1 calc PR A 2
H29F H 0.8260 0.4860 0.3159 0.100 Uiso 0.537(10) 1 calc PR A 2
C30 C 0.77212(19) 0.77226(15) 0.31428(18) 0.0435(7) Uani 1 1 d . . .
C31 C 0.8396(2) 0.73694(18) 0.32460(19) 0.0508(8) Uani 1 1 d . . .
H31 H 0.8326 0.6967 0.3229 0.061 Uiso 1 1 calc R . .
C32 C 0.9192(2) 0.7609(2) 0.3377(2) 0.0596(10) Uani 1 1 d . . .
C33 C 0.9290(2) 0.8197(2) 0.3444(2) 0.0589(9) Uani 1 1 d . . .
C34 C 0.8599(3) 0.8568(2) 0.3269(3) 0.0653(10) Uani 1 1 d . . .
C35 C 0.7824(2) 0.83059(17) 0.3128(2) 0.0526(8) Uani 1 1 d . . .
H35 H 0.7342 0.8542 0.3016 0.063 Uiso 1 1 calc R . .
C36 C 0.9897(3) 0.7204(3) 0.3366(3) 0.0832(13) Uani 1 1 d U . .
C37 C 0.9615(4) 0.6625(3) 0.3199(6) 0.136(2) Uani 1 1 d U . .
H37A H 0.9040 0.6616 0.2768 0.163 Uiso 1 1 calc R . .
H37B H 0.9613 0.6450 0.3687 0.163 Uiso 1 1 calc R . .
H37C H 1.0001 0.6413 0.3028 0.163 Uiso 1 1 calc R . .
C38 C 1.0719(3) 0.7260(3) 0.4156(4) 0.1027(17) Uani 1 1 d U . .
H38A H 1.0592 0.7168 0.4619 0.123 Uiso 1 1 calc R . .
H38B H 1.0934 0.7651 0.4208 0.123 Uiso 1 1 calc R . .
H38C H 1.1150 0.6996 0.4138 0.123 Uiso 1 1 calc R . .
C39 C 1.0136(3) 0.7402(3) 0.2698(3) 0.0996(16) Uani 1 1 d U . .
H39A H 1.0612 0.7173 0.2702 0.119 Uiso 1 1 calc R . .
H39B H 1.0304 0.7804 0.2781 0.119 Uiso 1 1 calc R . .
H39C H 0.9647 0.7358 0.2177 0.119 Uiso 1 1 calc R . .
C40 C 1.0508(3) 0.8615(4) 0.4478(4) 0.113(2) Uani 1 1 d . . .
H40A H 1.0175 0.8927 0.4560 0.135 Uiso 1 1 calc R . .
H40B H 1.1081 0.8752 0.4585 0.135 Uiso 1 1 calc R . .
H40C H 1.0547 0.8301 0.4847 0.135 Uiso 1 1 calc R . .
C41 C 0.8607(3) 0.9216(2) 0.3137(4) 0.1001(18) Uani 1 1 d D . .
C42 C 0.9223(7) 0.9352(6) 0.2714(8) 0.087(3) Uiso 0.543(18) 1 d PD B 3
H42A H 0.9233 0.9765 0.2631 0.105 Uiso 0.543(18) 1 calc PR B 3
H42B H 0.9020 0.9157 0.2192 0.105 Uiso 0.543(18) 1 calc PR B 3
H42C H 0.9798 0.9220 0.3058 0.105 Uiso 0.543(18) 1 calc PR B 3
C43 C 0.7766(6) 0.9510(5) 0.2721(9) 0.093(4) Uiso 0.543(18) 1 d PD B 3
H43A H 0.7859 0.9919 0.2682 0.112 Uiso 0.543(18) 1 calc PR B 3
H43B H 0.7425 0.9452 0.3032 0.112 Uiso 0.543(18) 1 calc PR B 3
H43C H 0.7465 0.9351 0.2178 0.112 Uiso 0.543(18) 1 calc PR B 3
C44 C 0.8820(16) 0.9447(11) 0.4000(9) 0.169(9) Uiso 0.543(18) 1 d PD B 3
H44A H 0.8840 0.9865 0.3995 0.202 Uiso 0.543(18) 1 calc PR B 3
H44B H 0.9374 0.9299 0.4374 0.202 Uiso 0.543(18) 1 calc PR B 3
H44C H 0.8382 0.9323 0.4175 0.202 Uiso 0.543(18) 1 calc PR B 3
C42A C 0.9352(6) 0.9508(5) 0.3029(9) 0.071(3) Uiso 0.457(18) 1 d PD B 4
H42D H 0.9247 0.9919 0.2961 0.085 Uiso 0.457(18) 1 calc PR B 4
H42E H 0.9402 0.9353 0.2551 0.085 Uiso 0.457(18) 1 calc PR B 4
H42F H 0.9880 0.9438 0.3507 0.085 Uiso 0.457(18) 1 calc PR B 4
C43A C 0.7790(5) 0.9363(5) 0.2342(6) 0.069(3) Uiso 0.457(18) 1 d PD B 4
H43D H 0.7771 0.9774 0.2241 0.083 Uiso 0.457(18) 1 calc PR B 4
H43E H 0.7279 0.9248 0.2411 0.083 Uiso 0.457(18) 1 calc PR B 4
H43F H 0.7815 0.9158 0.1884 0.083 Uiso 0.457(18) 1 calc PR B 4
C44A C 0.8543(11) 0.9591(7) 0.3801(8) 0.093(4) Uiso 0.457(18) 1 d PD B 4
H44D H 0.8553 0.9993 0.3662 0.112 Uiso 0.457(18) 1 calc PR B 4
H44E H 0.9025 0.9511 0.4316 0.112 Uiso 0.457(18) 1 calc PR B 4
H44F H 0.8011 0.9507 0.3851 0.112 Uiso 0.457(18) 1 calc PR B 4
C45 C 0.33685(17) 0.78176(13) 0.11783(17) 0.0379(6) Uani 1 1 d . . .
C46 C 0.32897(18) 0.81679(13) 0.05424(17) 0.0383(6) Uani 1 1 d . . .
H46 H 0.3787 0.8324 0.0520 0.046 Uiso 1 1 calc R . .
C47 C 0.2492(2) 0.82991(15) -0.00719(18) 0.0440(7) Uani 1 1 d . . .
C48 C 0.17761(19) 0.80463(16) -0.00230(19) 0.0464(7) Uani 1 1 d . . .
C49 C 0.1855(2) 0.76054(15) 0.05360(19) 0.0457(7) Uani 1 1 d . . .
C50 C 0.26584(19) 0.75328(15) 0.11639(18) 0.0416(6) Uani 1 1 d . . .
H50 H 0.2721 0.7281 0.1594 0.050 Uiso 1 1 calc R . .
C51 C 0.2408(2) 0.86898(16) -0.0783(2) 0.0504(8) Uani 1 1 d . . .
C52 C 0.1966(3) 0.92475(19) -0.0757(3) 0.0650(10) Uani 1 1 d . . .
H52A H 0.1376 0.9170 -0.0850 0.078 Uiso 1 1 calc R . .
H52B H 0.1976 0.9505 -0.1177 0.078 Uiso 1 1 calc R . .
H52C H 0.2263 0.9427 -0.0227 0.078 Uiso 1 1 calc R . .
C53 C 0.1903(3) 0.8387(2) -0.1594(2) 0.0628(10) Uani 1 1 d . . .
H53A H 0.2203 0.8039 -0.1623 0.075 Uiso 1 1 calc R . .
H53B H 0.1850 0.8642 -0.2039 0.075 Uiso 1 1 calc R . .
H53C H 0.1336 0.8288 -0.1634 0.075 Uiso 1 1 calc R . .
C54 C 0.3295(2) 0.88346(17) -0.0762(2) 0.0552(9) Uani 1 1 d . . .
H54A H 0.3635 0.9038 -0.0261 0.066 Uiso 1 1 calc R . .
H54B H 0.3224 0.9076 -0.1225 0.066 Uiso 1 1 calc R . .
H54C H 0.3586 0.8481 -0.0787 0.066 Uiso 1 1 calc R . .
C55 C 0.0546(3) 0.8565(2) -0.0198(3) 0.0769(13) Uani 1 1 d . . .
H55A H 0.0453 0.8343 0.0215 0.092 Uiso 1 1 calc R . .
H55B H -0.0003 0.8688 -0.0613 0.092 Uiso 1 1 calc R . .
H55C H 0.0892 0.8901 0.0052 0.092 Uiso 1 1 calc R . .
C56 C 0.1161(2) 0.71759(18) 0.0498(2) 0.0569(9) Uani 1 1 d . . .
C57 C 0.1534(3) 0.6578(2) 0.0600(3) 0.0721(12) Uani 1 1 d . . .
H57A H 0.1707 0.6499 0.0161 0.086 Uiso 1 1 calc R . .
H57B H 0.1105 0.6300 0.0585 0.086 Uiso 1 1 calc R . .
H57C H 0.2029 0.6552 0.1119 0.086 Uiso 1 1 calc R . .
C58 C 0.0893(2) 0.7287(2) 0.1197(2) 0.0657(11) Uani 1 1 d . . .
H58A H 0.1400 0.7304 0.1708 0.079 Uiso 1 1 calc R . .
H58B H 0.0522 0.6978 0.1219 0.079 Uiso 1 1 calc R . .
H58C H 0.0587 0.7650 0.1106 0.079 Uiso 1 1 calc R . .
C59 C 0.0366(3) 0.7176(2) -0.0307(3) 0.0726(12) Uani 1 1 d . . .
H59A H 0.0041 0.7527 -0.0350 0.087 Uiso 1 1 calc R . .
H59B H 0.0011 0.6846 -0.0326 0.087 Uiso 1 1 calc R . .
H59C H 0.0538 0.7156 -0.0755 0.087 Uiso 1 1 calc R . .
C60 C 0.43094(18) 0.82507(13) 0.27809(16) 0.0360(6) Uani 1 1 d . . .
C61 C 0.3545(2) 0.83163(14) 0.28440(18) 0.0410(6) Uani 1 1 d . . .
H61 H 0.3077 0.8084 0.2522 0.049 Uiso 1 1 calc R . .
C62 C 0.3438(2) 0.87159(15) 0.33704(19) 0.0437(7) Uani 1 1 d . . .
C63 C 0.4166(2) 0.90081(13) 0.38802(18) 0.0398(6) Uani 1 1 d . . .
C64 C 0.49396(19) 0.89941(13) 0.37886(17) 0.0373(6) Uani 1 1 d . . .
C65 C 0.49882(19) 0.86043(13) 0.32262(17) 0.0360(6) Uani 1 1 d . . .
H65 H 0.5497 0.8581 0.3147 0.043 Uiso 1 1 calc R . .
C66 C 0.2517(2) 0.87904(18) 0.3285(2) 0.0573(9) Uani 1 1 d . . .
C67 C 0.2228(3) 0.8249(2) 0.3589(3) 0.0725(12) Uani 1 1 d . . .
H67A H 0.2268 0.7918 0.3277 0.087 Uiso 1 1 calc R . .
H67B H 0.1639 0.8296 0.3520 0.087 Uiso 1 1 calc R . .
H67C H 0.2595 0.8190 0.4161 0.087 Uiso 1 1 calc R . .
C68 C 0.2369(3) 0.9313(2) 0.3728(3) 0.0705(12) Uani 1 1 d . . .
H68A H 0.1760 0.9352 0.3591 0.085 Uiso 1 1 calc R . .
H68B H 0.2575 0.9658 0.3562 0.085 Uiso 1 1 calc R . .
H68C H 0.2677 0.9261 0.4312 0.085 Uiso 1 1 calc R . .
C69 C 0.1937(3) 0.8883(2) 0.2380(3) 0.0760(13) Uani 1 1 d . . .
H69A H 0.1979 0.8553 0.2068 0.091 Uiso 1 1 calc R . .
H69B H 0.2117 0.9227 0.2188 0.091 Uiso 1 1 calc R . .
H69C H 0.1347 0.8928 0.2310 0.091 Uiso 1 1 calc R . .
C70 C 0.4193(3) 0.89885(16) 0.5175(2) 0.0508(8) Uani 1 1 d . . .
H70A H 0.3700 0.8733 0.4998 0.061 Uiso 1 1 calc R . .
H70B H 0.4195 0.9231 0.5614 0.061 Uiso 1 1 calc R . .
H70C H 0.4716 0.8762 0.5366 0.061 Uiso 1 1 calc R . .
C71 C 0.5669(2) 0.94095(13) 0.42258(18) 0.0410(7) Uani 1 1 d . . .
C72 C 0.5334(2) 1.00187(14) 0.4007(2) 0.0478(7) Uani 1 1 d . . .
H72A H 0.5798 1.0290 0.4272 0.057 Uiso 1 1 calc R . .
H72B H 0.4881 1.0087 0.4188 0.057 Uiso 1 1 calc R . .
H72C H 0.5109 1.0069 0.3421 0.057 Uiso 1 1 calc R . .
C73 C 0.6401(2) 0.93368(16) 0.3967(2) 0.0488(7) Uani 1 1 d . . .
H73A H 0.6847 0.9616 0.4251 0.059 Uiso 1 1 calc R . .
H73B H 0.6190 0.9398 0.3384 0.059 Uiso 1 1 calc R . .
H73C H 0.6634 0.8951 0.4100 0.059 Uiso 1 1 calc R . .
C74 C 0.6051(2) 0.93422(15) 0.51589(19) 0.0485(7) Uani 1 1 d . . .
H74A H 0.6209 0.8943 0.5302 0.058 Uiso 1 1 calc R . .
H74B H 0.5628 0.9457 0.5359 0.058 Uiso 1 1 calc R . .
H74C H 0.6556 0.9584 0.5404 0.058 Uiso 1 1 calc R . .
P3 P 0.49230(5) 0.75531(3) 0.83043(4) 0.03879(16) Uani 1 1 d . . .
O9 O 0.44727(13) 0.70854(9) 0.76040(12) 0.0428(5) Uani 1 1 d . . .
O10 O 0.58614(13) 0.72989(9) 0.87855(11) 0.0392(4) Uani 1 1 d . . .
O11 O 0.45464(14) 0.75457(11) 0.89055(13) 0.0480(5) Uani 1 1 d . . .
O12 O 0.49227(14) 0.80874(10) 0.78826(14) 0.0485(5) Uani 1 1 d . . .
C75 C 0.4617(2) 0.65037(13) 0.77738(17) 0.0398(6) Uani 1 1 d . . .
C76 C 0.3915(2) 0.61696(15) 0.77303(18) 0.0447(7) Uani 1 1 d . . .
C77 C 0.4062(2) 0.56022(14) 0.79006(19) 0.0483(8) Uani 1 1 d . . .
H77 H 0.3603 0.5367 0.7872 0.058 Uiso 1 1 calc R . .
C78 C 0.4866(2) 0.53519(15) 0.81163(18) 0.0488(8) Uani 1 1 d . . .
C79 C 0.5007(3) 0.47577(16) 0.8299(2) 0.0599(10) Uani 1 1 d . . .
H79 H 0.4554 0.4529 0.8301 0.072 Uiso 1 1 calc R . .
C80 C 0.5763(3) 0.45193(17) 0.8468(2) 0.0676(12) Uani 1 1 d . . .
H80 H 0.5837 0.4122 0.8573 0.081 Uiso 1 1 calc R . .
C81 C 0.6456(3) 0.48565(18) 0.8491(2) 0.0619(10) Uani 1 1 d . . .
H81 H 0.6995 0.4684 0.8624 0.074 Uiso 1 1 calc R . .
C82 C 0.6354(2) 0.54212(16) 0.83266(18) 0.0507(8) Uani 1 1 d . . .
H82 H 0.6826 0.5643 0.8354 0.061 Uiso 1 1 calc R . .
C83 C 0.5549(2) 0.56886(14) 0.81123(17) 0.0454(7) Uani 1 1 d . . .
C84 C 0.5402(2) 0.62822(14) 0.79135(17) 0.0409(7) Uani 1 1 d . . .
C85 C 0.6091(2) 0.66593(14) 0.78764(18) 0.0416(7) Uani 1 1 d . . .
C86 C 0.6512(2) 0.65327(15) 0.73647(19) 0.0460(7) Uani 1 1 d . . .
C87 C 0.6251(2) 0.60913(16) 0.67811(19) 0.0494(8) Uani 1 1 d . . .
H87 H 0.5788 0.5855 0.6738 0.059 Uiso 1 1 calc R . .
C88 C 0.6642(3) 0.59964(19) 0.6282(2) 0.0631(10) Uani 1 1 d . . .
H88 H 0.6450 0.5698 0.5896 0.076 Uiso 1 1 calc R . .
C89 C 0.7340(3) 0.6343(2) 0.6336(2) 0.0677(11) Uani 1 1 d . . .
H89 H 0.7610 0.6281 0.5982 0.081 Uiso 1 1 calc R . .
C90 C 0.7611(3) 0.67572(19) 0.6889(2) 0.0621(10) Uani 1 1 d . . .
H90 H 0.8086 0.6980 0.6931 0.075 Uiso 1 1 calc R . .
C91 C 0.7212(2) 0.68746(16) 0.7416(2) 0.0502(8) Uani 1 1 d . . .
C92 C 0.7467(2) 0.73339(16) 0.7970(2) 0.0499(8) Uani 1 1 d . . .
H92 H 0.7962 0.7543 0.8036 0.060 Uiso 1 1 calc R . .
C93 C 0.7022(2) 0.74884(15) 0.84195(18) 0.0437(7) Uani 1 1 d . . .
C94 C 0.63225(19) 0.71419(13) 0.83405(17) 0.0384(6) Uani 1 1 d . . .
C95 C 0.3039(2) 0.64185(15) 0.7449(2) 0.0478(7) Uani 1 1 d . . .
C96 C 0.2684(2) 0.65511(17) 0.7995(2) 0.0532(8) Uani 1 1 d . . .
C97 C 0.1856(3) 0.6742(2) 0.7701(3) 0.0678(11) Uani 1 1 d . . .
H97 H 0.1615 0.6829 0.8072 0.081 Uiso 1 1 calc R . .
C98 C 0.1364(3) 0.6810(2) 0.6885(3) 0.0705(11) Uani 1 1 d . . .
C99 C 0.1732(3) 0.6674(2) 0.6361(3) 0.0720(12) Uani 1 1 d . . .
H99 H 0.1404 0.6722 0.5799 0.086 Uiso 1 1 calc R . .
C100 C 0.2557(2) 0.64716(19) 0.6618(2) 0.0600(9) Uani 1 1 d . . .
C101 C 0.3184(2) 0.64679(19) 0.8897(2) 0.0604(10) Uani 1 1 d . . .
H101 H 0.3795 0.6419 0.9000 0.072 Uiso 1 1 calc R . .
C102 C 0.3126(3) 0.6977(2) 0.9385(2) 0.0675(11) Uani 1 1 d . . .
H10C H 0.3284 0.7324 0.9180 0.081 Uiso 1 1 calc R . .
H10D H 0.3514 0.6923 0.9953 0.081 Uiso 1 1 calc R . .
H10E H 0.2543 0.7014 0.9339 0.081 Uiso 1 1 calc R . .
C103 C 0.2901(4) 0.5925(2) 0.9183(3) 0.0845(14) Uani 1 1 d . . .
H10F H 0.2373 0.6000 0.9245 0.101 Uiso 1 1 calc R . .
H10G H 0.3344 0.5807 0.9704 0.101 Uiso 1 1 calc R . .
H10H H 0.2805 0.5622 0.8786 0.101 Uiso 1 1 calc R . .
C104 C 0.0444(3) 0.7013(3) 0.6578(4) 0.0968(18) Uani 1 1 d . . .
H104 H 0.0323 0.6979 0.7068 0.116 Uiso 1 1 calc R . .
C105 C -0.0174(4) 0.6639(5) 0.6014(6) 0.153(4) Uani 1 1 d . . .
H10I H -0.0741 0.6808 0.5839 0.183 Uiso 1 1 calc R . .
H10J H -0.0161 0.6271 0.6273 0.183 Uiso 1 1 calc R . .
H10K H -0.0041 0.6582 0.5545 0.183 Uiso 1 1 calc R . .
C106 C 0.0380(5) 0.7637(5) 0.6426(6) 0.165(4) Uani 1 1 d . . .
H10L H 0.0480 0.7718 0.5944 0.199 Uiso 1 1 calc R . .
H10M H 0.0807 0.7834 0.6891 0.199 Uiso 1 1 calc R . .
H10N H -0.0188 0.7769 0.6341 0.199 Uiso 1 1 calc R . .
C107 C 0.2915(3) 0.6318(2) 0.6005(2) 0.0697(12) Uani 1 1 d . . .
H107 H 0.3473 0.6126 0.6310 0.084 Uiso 1 1 calc R . .
C108 C 0.2357(4) 0.5895(2) 0.5384(3) 0.0799(13) Uani 1 1 d . . .
H10O H 0.1811 0.6075 0.5052 0.096 Uiso 1 1 calc R . .
H10P H 0.2260 0.5561 0.5659 0.096 Uiso 1 1 calc R . .
H10Q H 0.2638 0.5776 0.5039 0.096 Uiso 1 1 calc R . .
C109 C 0.3087(4) 0.6827(3) 0.5604(3) 0.0901(16) Uani 1 1 d . . .
H10R H 0.3337 0.6705 0.5235 0.108 Uiso 1 1 calc R . .
H10S H 0.3483 0.7082 0.6014 0.108 Uiso 1 1 calc R . .
H10T H 0.2553 0.7030 0.5299 0.108 Uiso 1 1 calc R . .
C110 C 0.72831(19) 0.80072(16) 0.89409(19) 0.0452(7) Uani 1 1 d . . .
C111 C 0.76379(19) 0.79568(18) 0.97904(19) 0.0499(7) Uani 1 1 d . . .
C112 C 0.7979(2) 0.8447(2) 1.0245(2) 0.0619(10) Uani 1 1 d . . .
H112 H 0.8217 0.8419 1.0817 0.074 Uiso 1 1 calc R . .
C113 C 0.7987(3) 0.89715(19) 0.9903(3) 0.0657(10) Uani 1 1 d . . .
C114 C 0.7579(3) 0.90164(18) 0.9073(3) 0.0641(10) Uani 1 1 d . . .
H114 H 0.7538 0.9379 0.8827 0.077 Uiso 1 1 calc R . .
C115 C 0.7225(2) 0.85396(17) 0.8584(2) 0.0555(8) Uani 1 1 d . . .
C116 C 0.7709(2) 0.73878(18) 1.0212(2) 0.0541(9) Uani 1 1 d . . .
H116 H 0.7248 0.7137 0.9835 0.065 Uiso 1 1 calc R . .
C117 C 0.8543(3) 0.7104(3) 1.0362(3) 0.0826(14) Uani 1 1 d . . .
H11A H 0.8577 0.7033 0.9845 0.099 Uiso 1 1 calc R . .
H11B H 0.8582 0.6740 1.0641 0.099 Uiso 1 1 calc R . .
H11C H 0.9013 0.7352 1.0696 0.099 Uiso 1 1 calc R . .
C118 C 0.7580(3) 0.7430(2) 1.0994(2) 0.0699(11) Uani 1 1 d . . .
H11D H 0.8040 0.7656 1.1390 0.084 Uiso 1 1 calc R . .
H11E H 0.7582 0.7047 1.1209 0.084 Uiso 1 1 calc R . .
H11F H 0.7034 0.7614 1.0882 0.084 Uiso 1 1 calc R . .
C119 C 0.8447(4) 0.9474(3) 1.0439(3) 0.0896(16) Uani 1 1 d . . .
H119 H 0.8236 0.9506 1.0873 0.108 Uiso 1 1 calc R . .
C120 C 0.9403(4) 0.9342(4) 1.0850(5) 0.131(3) Uani 1 1 d . . .
H12A H 0.9495 0.9001 1.1187 0.157 Uiso 1 1 calc R . .
H12B H 0.9704 0.9666 1.1187 0.157 Uiso 1 1 calc R . .
H12C H 0.9618 0.9274 1.0437 0.157 Uiso 1 1 calc R . .
C121 C 0.8267(5) 1.0052(3) 0.9981(5) 0.117(2) Uani 1 1 d . . .
H12D H 0.8482 1.0038 0.9561 0.141 Uiso 1 1 calc R . .
H12E H 0.8551 1.0360 1.0360 0.141 Uiso 1 1 calc R . .
H12F H 0.7653 1.0123 0.9732 0.141 Uiso 1 1 calc R . .
C122 C 0.6788(3) 0.86324(19) 0.7679(2) 0.0669(10) Uani 1 1 d . . .
H122 H 0.6503 0.8267 0.7426 0.080 Uiso 1 1 calc R . .
C123 C 0.6101(4) 0.9095(2) 0.7469(3) 0.0872(15) Uani 1 1 d . . .
H12G H 0.5683 0.8984 0.7678 0.105 Uiso 1 1 calc R . .
H12H H 0.5816 0.9138 0.6881 0.105 Uiso 1 1 calc R . .
H12I H 0.6364 0.9457 0.7712 0.105 Uiso 1 1 calc R . .
C124 C 0.7445(4) 0.8787(2) 0.7322(3) 0.0864(15) Uani 1 1 d . . .
H12J H 0.7145 0.8846 0.6739 0.104 Uiso 1 1 calc R . .
H12K H 0.7853 0.8474 0.7427 0.104 Uiso 1 1 calc R . .
H12L H 0.7748 0.9136 0.7577 0.104 Uiso 1 1 calc R . .
O13 O 0.58562(14) 0.85167(9) 0.12052(12) 0.0429(5) Uani 1 1 d . . .
O14 O 0.52415(14) 0.78474(10) 0.03255(12) 0.0443(5) Uani 1 1 d . . .
H14O H 0.5013 0.7806 -0.0178 0.053 Uiso 1 1 d R . .
C125 C 0.55904(18) 0.83465(14) 0.04994(17) 0.0391(6) Uani 1 1 d . . .
C126 C 0.5675(2) 0.87038(16) -0.0147(2) 0.0481(7) Uani 1 1 d . . .
H12M H 0.5801 0.9099 0.0041 0.058 Uiso 1 1 calc R . .
H12N H 0.5142 0.8692 -0.0634 0.058 Uiso 1 1 calc R . .
H12O H 0.6138 0.8555 -0.0270 0.058 Uiso 1 1 calc R . .
O15 O 0.2571(2) 0.8410(2) 0.55896(19) 0.0943(12) Uani 1 1 d . . .
O16 O 0.39020(16) 0.83026(15) 0.64098(15) 0.0656(7) Uani 1 1 d . . .
H16O H 0.4188 0.8245 0.6905 0.079 Uiso 1 1 d R . .
C127 C 0.3087(2) 0.82998(19) 0.6254(2) 0.0596(9) Uani 1 1 d . . .
C128 C 0.2841(2) 0.8142(2) 0.6921(2) 0.0617(10) Uani 1 1 d . . .
H12P H 0.2241 0.8235 0.6764 0.074 Uiso 1 1 calc R . .
H12Q H 0.3192 0.8356 0.7408 0.074 Uiso 1 1 calc R . .
H12R H 0.2930 0.7733 0.7029 0.074 Uiso 1 1 calc R . .
C129 C 0.0491(11) 0.4351(7) 0.3302(12) 0.283(6) Uani 1 1 d DU . .
H12S H 0.0388 0.4114 0.2828 0.340 Uiso 1 1 calc R . .
H12T H 0.0004 0.4323 0.3445 0.340 Uiso 1 1 calc R . .
H12U H 0.1004 0.4219 0.3756 0.340 Uiso 1 1 calc R . .
C130 C 0.0610(10) 0.4979(7) 0.3110(13) 0.267(5) Uani 1 1 d DU . .
H13A H 0.0167 0.5070 0.2568 0.320 Uiso 1 1 calc R . .
H13B H 0.0509 0.5225 0.3503 0.320 Uiso 1 1 calc R . .
C131 C 0.1405(10) 0.5121(7) 0.3122(12) 0.248(5) Uani 1 1 d DU . .
H13C H 0.1840 0.4948 0.3616 0.297 Uiso 1 1 calc R . .
H13D H 0.1445 0.4924 0.2658 0.297 Uiso 1 1 calc R . .
C132 C 0.1651(9) 0.5683(7) 0.3101(12) 0.241(4) Uani 1 1 d DU . .
H13E H 0.1645 0.5872 0.3584 0.289 Uiso 1 1 calc R . .
H13F H 0.1194 0.5862 0.2628 0.289 Uiso 1 1 calc R . .
C133 C 0.2466(9) 0.5844(6) 0.3066(10) 0.217(4) Uani 1 1 d DU . .
H13G H 0.2917 0.5596 0.3447 0.260 Uiso 1 1 calc R . .
H13H H 0.2419 0.5756 0.2517 0.260 Uiso 1 1 calc R . .
C134 C 0.2741(8) 0.6427(6) 0.3245(7) 0.193(4) Uani 1 1 d DU . .
H13I H 0.2770 0.6529 0.3778 0.231 Uiso 1 1 calc R . .
H13J H 0.2336 0.6678 0.2835 0.231 Uiso 1 1 calc R . .
H13K H 0.3304 0.6470 0.3243 0.231 Uiso 1 1 calc R . .
C135 C 0.9379(6) 0.5505(5) 1.0661(7) 0.187(4) Uani 1 1 d DU . .
H13L H 0.9741 0.5170 1.0730 0.225 Uiso 1 1 calc R . .
H13M H 0.9056 0.5462 1.0991 0.225 Uiso 1 1 calc R . .
H13N H 0.9734 0.5847 1.0829 0.225 Uiso 1 1 calc R . .
C136 C 0.8745(8) 0.5562(6) 0.9747(8) 0.199(4) Uani 1 1 d DU . .
H13O H 0.8313 0.5256 0.9610 0.239 Uiso 1 1 calc R . .
H13P H 0.8446 0.5933 0.9664 0.239 Uiso 1 1 calc R . .
C137 C 0.9157(9) 0.5526(6) 0.9224(9) 0.211(4) Uani 1 1 d DU . .
H13Q H 0.9633 0.5802 0.9429 0.253 Uiso 1 1 calc R . .
H13R H 0.9417 0.5142 0.9305 0.253 Uiso 1 1 calc R . .
C138 C 0.8763(8) 0.5609(6) 0.8399(9) 0.211(4) Uani 1 1 d DU . .
H13S H 0.8498 0.5991 0.8316 0.253 Uiso 1 1 calc R . .
H13T H 0.8290 0.5331 0.8192 0.253 Uiso 1 1 calc R . .
C139 C 0.9206(7) 0.5574(5) 0.7849(8) 0.207(4) Uani 1 1 d DU . .
H13U H 0.9392 0.5173 0.7868 0.248 Uiso 1 1 calc R . .
H13V H 0.8765 0.5638 0.7297 0.248 Uiso 1 1 calc R . .
C140 C 0.9905(9) 0.5912(7) 0.7919(11) 0.259(5) Uani 1 1 d DU . .
H14A H 1.0425 0.5754 0.8338 0.311 Uiso 1 1 calc R . .
H14B H 0.9821 0.6302 0.8065 0.311 Uiso 1 1 calc R . .
H14C H 0.9956 0.5916 0.7402 0.311 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu -1.965 0.589
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.295 0.434
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
