#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:19:50 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134978.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_4134978
loop_
_publ_author_name
'Asada, Takahiro'
'Hoshimoto, Yoichi'
'Ogoshi, Sensuke'
_publ_section_title
;
 Rotation-Triggered Transmetalation on a Heterobimetallic Cu/Al
 N-Phosphine-Oxide-Substituted Imidazolylidene Complex.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9772
_journal_page_last               9784
_journal_paper_doi               10.1021/jacs.0c03252
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C27 H46 Cu N2 O2 P), 2(C4 H8 O)'
_chemical_formula_sum            'C62 H108 Cu2 N4 O6 P2'
_chemical_formula_weight         1194.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7593(3)
_cell_length_b                   13.3807(2)
_cell_length_c                   21.4965(3)
_cell_measurement_reflns_used    37387
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      74.1040
_cell_measurement_theta_min      3.7130
_cell_volume                     6834.08(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9798
_diffrn_measured_fraction_theta_max 0.9798
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -65.00  31.00   0.50    0.05    --  -42.80  59.00 -61.00  192
  2  ω   -109.00 -21.00   0.50    0.05    --  -42.80 -59.00 157.00  176
  3  ω     86.00 112.00   0.50    0.05    --   42.80  59.00 -61.00   52
  4  ω     25.00  70.00   0.50    0.05    --   42.80  59.00 -61.00   90
  5  ω     54.00  89.00   0.50    0.16    --   76.50  59.00 -61.00   70
  6  ω     26.00  51.00   0.50    0.16    --   76.50 -59.00 157.00   50
  7  ω   -170.00 -84.00   0.50    0.16    -- -106.00 -59.00 157.00  172
  8  ω   -127.00 -32.00   0.50    0.16    -- -106.00  59.00 -61.00  190
  9  ω    -95.00 -16.00   0.50    0.05    --  -42.80 125.00 -90.00  158
 10  ω    -55.00  31.00   0.50    0.05    --  -42.80  57.00-180.00  172
 11  ω    -94.00 -69.00   0.50    0.05    --  -42.80 125.00 120.00   50
 12  ω    -27.00  -1.00   0.50    0.05    --  -42.80  57.00  60.00   52
 13  ω    -41.00 -16.00   0.50    0.05    --  -42.80 125.00 120.00   50
 14  ω    -16.00   9.00   0.50    0.05    --   42.80 -59.00 157.00   50
 15  ω     71.00 133.00   0.50    0.16    --   76.50 125.00-150.00  124
 16  ω     73.00 120.00   0.50    0.16    --   76.50 125.00-180.00   94
 17  ω   -115.00 -70.00   0.50    0.16    -- -106.00 125.00 120.00   90
 18  ω   -117.00 -40.00   0.50    0.16    -- -106.00 125.00  30.00  154
 19  ω    -75.00 -34.00   0.50    0.16    -- -106.00  57.00 150.00   82
 20  ω   -122.00 -96.00   0.50    0.16    -- -106.00 -37.00   0.00   52
 21  ω   -132.00 -97.00   0.50    0.16    -- -106.00 -37.00-150.00   70
 22  ω   -167.00-112.00   0.50    0.16    -- -106.00 -19.00  90.00  110
 23  ω   -134.00 -32.00   0.50    0.16    -- -106.00  77.00 -60.00  204
 24  ω   -177.00-143.00   0.50    0.16    -- -106.00 -57.00-180.00   68
 25  ω   -177.00 -91.00   0.50    0.16    -- -106.00 -37.00-120.00  172
 26  ω    -93.00 -49.00   0.50    0.16    -- -106.00 125.00  90.00   88
 27  ω    -67.00 -38.00   0.50    0.16    -- -106.00 125.00   0.00   58
 28  ω   -138.00 -92.00   0.50    0.16    -- -106.00 -57.00-180.00   92
 29  ω   -177.00-116.00   0.50    0.16    -- -106.00 -99.00 -60.00  122
 30  ω   -117.00 -92.00   0.50    0.16    -- -106.00 125.00-180.00   50
 31  ω   -153.00 -79.00   0.50    0.16    -- -106.00 -77.00 -30.00  148
 32  ω   -117.00 -71.00   0.50    0.16    -- -106.00 125.00   0.00   92
 33  ω   -169.00 -81.00   0.50    0.16    -- -106.00-125.00-120.00  176
 34  ω   -173.00-106.00   0.50    0.16    -- -106.00 -99.00   0.00  134
 35  ω   -111.00 -32.00   0.50    0.16    -- -106.00 125.00 -60.00  158
 36  ω   -128.00-103.00   0.50    0.16    -- -106.00  57.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0303548000
_diffrn_orient_matrix_UB_12      -0.0058651000
_diffrn_orient_matrix_UB_13      0.0632555000
_diffrn_orient_matrix_UB_21      0.0335142000
_diffrn_orient_matrix_UB_22      -0.0913445000
_diffrn_orient_matrix_UB_23      -0.0229669000
_diffrn_orient_matrix_UB_31      0.0464818000
_diffrn_orient_matrix_UB_32      0.0697416000
_diffrn_orient_matrix_UB_33      -0.0247210000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63548
_diffrn_reflns_theta_full        68.2500
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.72
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1610
_exptl_crystal_description       block
_exptl_crystal_F_000             2568.8090
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.7779
_refine_diff_density_min         -1.2935
_refine_diff_density_rms         0.0932
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             11.8797
_refine_ls_goodness_of_fit_ref   1.2656
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    156
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12279
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.2656
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2845
_reflns_Friedel_coverage         0.961
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                10996
_reflns_number_total             12279
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja0c03252_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 4134972--4134984.cif.'
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               4134978
_chemical_oxdiff_formula         'C27 H46 Cu1 N2 O2 P1'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.795127
 0.204873
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C54(H54), C51(H51), C27(H27), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C80(H80a,H80b), C84(H84a,H84b), C77(H77a,H77b), C79(H79a,H79b), C81(H81a,
 H81b), C78(H78a,H78b), C83(H83a,H83b), C82(H82a,H82b)
3.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C10(H10), C40(H40), C5(H5), C7(H7), C33(H33), C6(H6), C34(H34),
 C32(H32), C11(H11)
3.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C43(H43a,H43b,H43c), C17(H17a,H17b,H17c), C48(H48a,H48b,
 H48c), C46(H46a,H46b,H46c), C21(H21a,H21b,H21c), C19(H19a,H19b,H19c), C22(H22a,
 H22b,H22c), C44(H44a,H44b,H44c), C29(H29a,H29b,H29c), C20(H20a,H20b,H20c),
 C64(H64a,H64b,H64c), C49(H49a,H49b,H49c), C59(H59a,H59b,H59c), C65(H65a,H65b,
 H65c), C47(H47a,H47b,H47c), C66(H66a,H66b,H66c), C53(H53a,H53b,H53c), C28(H28a,
 H28b,H28c), C26(H26a,H26b,H26c), C56(H56a,H56b,H56c), C25(H25a,H25b,H25c),
 C60(H60a,H60b,H60c), C61(H61a,H61b,H61c), C52(H52a,H52b,H52c), C55(H55a,H55b,
 H55c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.087
_oxdiff_exptl_absorpt_empirical_full_min 0.539
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-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_refinement_flags_posn
Cu1 Cu 0.53957(3) 0.19466(6) 0.73137(4) 0.0333(2) Uani 1.000000 .
Cu2 Cu 0.79041(3) 0.30710(6) 0.28810(4) 0.0335(2) Uani 1.000000 .
P14 P 0.93663(5) 0.26767(10) 0.36353(7) 0.0276(3) Uani 1.000000 .
P41 P 0.68567(5) 0.23855(10) 0.65676(8) 0.0285(3) Uani 1.000000 .
O50 O 0.72474(16) 0.2498(3) 0.6034(2) 0.0331(9) Uani 1.000000 .
N12 N 0.86909(19) 0.2667(4) 0.3945(2) 0.0316(10) Uani 1.000000 .
O23 O 0.97568(15) 0.2566(3) 0.4172(2) 0.0333(9) Uani 1.000000 .
O57 O 0.76322(18) 0.3303(3) 0.2105(2) 0.0437(10) Uani 1.000000 .
O62 O 0.51205(18) 0.1745(3) 0.8089(2) 0.0423(9) Uani 1.000000 .
N36 N 0.53070(18) 0.2137(4) 0.6014(2) 0.0320(10) Uani 1.000000 .
N9 N 0.78091(17) 0.2798(4) 0.4176(2) 0.0344(10) Uani 1.000000 .
C39 C 0.6123(3) 0.2467(4) 0.5597(3) 0.0313(13) Uani 1.000000 .
H39 H 0.6418(3) 0.2608(4) 0.5311(3) 0.0376(15) Uiso 1.000000 R
C31 C 0.4487(2) 0.1037(5) 0.6085(3) 0.0388(13) Uani 1.000000 .
C30 C 0.4703(3) 0.2003(4) 0.6064(3) 0.0332(12) Uani 1.000000 .
C42 C 0.6963(2) 0.1194(4) 0.6960(3) 0.0338(11) Uani 1.000000 .
C13 C 0.8171(2) 0.2853(4) 0.3688(3) 0.0306(10) Uani 1.000000 .
C16 C 0.9200(2) 0.4688(5) 0.3667(3) 0.0396(12) Uani 1.000000 .
H16a H 0.8791(3) 0.461(2) 0.3679(18) 0.0594(18) Uiso 1.000000 GR
H16b H 0.9353(15) 0.462(2) 0.4088(6) 0.0594(18) Uiso 1.000000 GR
H16c H 0.9293(17) 0.5352(5) 0.3504(13) 0.0594(18) Uiso 1.000000 GR
C45 C 0.6866(2) 0.3500(4) 0.7052(3) 0.0351(12) Uani 1.000000 .
C63 C 0.4619(3) 0.2156(5) 0.8295(3) 0.0402(13) Uani 1.000000 .
C10 C 0.8081(2) 0.2631(5) 0.4742(3) 0.0339(12) Uani 1.000000 .
H10 H 0.7915(2) 0.2586(5) 0.5143(3) 0.0407(15) Uiso 1.000000 R
C35 C 0.4373(3) 0.2884(5) 0.6101(3) 0.0397(13) Uani 1.000000 .
C40 C 0.5582(2) 0.2341(4) 0.5458(3) 0.0321(12) Uani 1.000000 .
H40 H 0.5415(2) 0.2382(4) 0.5057(3) 0.0386(15) Uiso 1.000000 R
C43 C 0.6724(2) 0.1112(4) 0.7623(3) 0.0353(11) Uani 1.000000 .
H43a H 0.6900(14) 0.162(2) 0.7888(6) 0.0529(17) Uiso 1.000000 GR
H43b H 0.6316(3) 0.122(3) 0.7613(4) 0.0529(17) Uiso 1.000000 GR
H43c H 0.6805(16) 0.0446(12) 0.7790(8) 0.0529(17) Uiso 1.000000 GR
C17 C 0.9214(2) 0.3972(4) 0.2592(3) 0.0349(11) Uani 1.000000 .
H17a H 0.9350(15) 0.3413(19) 0.2339(7) 0.0524(17) Uiso 1.000000 GR
H17b H 0.8802(2) 0.395(3) 0.2612(3) 0.0524(17) Uiso 1.000000 GR
H17c H 0.9335(16) 0.4604(16) 0.2404(8) 0.0524(17) Uiso 1.000000 GR
N38 N 0.61772(19) 0.2356(4) 0.6229(3) 0.0311(10) Uani 1.000000 .
C48 C 0.6382(2) 0.3604(5) 0.7528(3) 0.0436(13) Uani 1.000000 .
H48a H 0.6021(3) 0.362(4) 0.7307(3) 0.065(2) Uiso 1.000000 GR
H48b H 0.6387(15) 0.303(2) 0.7812(16) 0.065(2) Uiso 1.000000 GR
H48c H 0.6431(13) 0.422(2) 0.7766(18) 0.065(2) Uiso 1.000000 GR
C3 C 0.7203(2) 0.2948(5) 0.4130(3) 0.0347(12) Uani 1.000000 .
C54 C 0.4623(3) 0.3919(5) 0.6079(3) 0.0499(17) Uani 1.000000 .
H54 H 0.5033(3) 0.3864(5) 0.6178(3) 0.060(2) Uiso 1.000000 R
C46 C 0.7430(3) 0.3537(6) 0.7420(3) 0.0512(16) Uani 1.000000 .
H46a H 0.7425(11) 0.303(3) 0.7747(19) 0.077(2) Uiso 1.000000 GR
H46b H 0.7744(3) 0.341(5) 0.7136(6) 0.077(2) Uiso 1.000000 GR
H46c H 0.7475(13) 0.4198(16) 0.761(2) 0.077(2) Uiso 1.000000 GR
C21 C 0.9961(2) 0.1600(5) 0.2768(3) 0.0442(14) Uani 1.000000 .
H21a H 0.9932(7) 0.207(3) 0.2421(14) 0.066(2) Uiso 1.000000 GR
H21b H 1.0263(4) 0.181(4) 0.3048(7) 0.066(2) Uiso 1.000000 GR
H21c H 1.0045(11) 0.0931(10) 0.261(2) 0.066(2) Uiso 1.000000 GR
C5 C 0.6284(3) 0.2260(6) 0.4058(3) 0.0456(16) Uani 1.000000 .
H5 H 0.6038(3) 0.1702(6) 0.4032(3) 0.0547(19) Uiso 1.000000 R
C4 C 0.6865(2) 0.2107(5) 0.4085(3) 0.0376(12) Uani 1.000000 .
C51 C 0.4858(3) 0.0124(5) 0.6034(3) 0.0466(14) Uani 1.000000 .
H51 H 0.5228(3) 0.0291(5) 0.6230(3) 0.0559(17) Uiso 1.000000 R
C37 C 0.5666(2) 0.2154(4) 0.6506(3) 0.0299(10) Uani 1.000000 .
C15 C 0.9456(2) 0.3890(4) 0.3247(3) 0.0309(11) Uani 1.000000 .
C19 C 0.8912(3) 0.1467(5) 0.2657(3) 0.0476(15) Uani 1.000000 .
H19a H 0.8551(3) 0.145(5) 0.2877(4) 0.071(2) Uiso 1.000000 GR
H19b H 0.8919(16) 0.203(2) 0.2369(17) 0.071(2) Uiso 1.000000 GR
H19c H 0.8960(14) 0.084(2) 0.242(2) 0.071(2) Uiso 1.000000 GR
C7 C 0.6410(2) 0.4039(6) 0.4103(3) 0.0499(16) Uani 1.000000 .
H7 H 0.6249(2) 0.4688(6) 0.4106(3) 0.0599(19) Uiso 1.000000 R
C22 C 1.0104(2) 0.4092(5) 0.3229(3) 0.0392(12) Uani 1.000000 .
H22a H 1.0249(4) 0.413(4) 0.3655(3) 0.0589(18) Uiso 1.000000 GR
H22b H 1.0293(3) 0.355(2) 0.301(2) 0.0589(18) Uiso 1.000000 GR
H22c H 1.0176(3) 0.473(2) 0.301(2) 0.0589(18) Uiso 1.000000 GR
C33 C 0.3560(2) 0.1802(6) 0.6142(3) 0.0544(19) Uani 1.000000 .
H33 H 0.3163(2) 0.1728(6) 0.6167(3) 0.065(2) Uiso 1.000000 R
C6 C 0.6065(3) 0.3213(6) 0.4070(3) 0.0491(17) Uani 1.000000 .
H6 H 0.5669(3) 0.3303(6) 0.4056(3) 0.059(2) Uiso 1.000000 R
C58 C 0.7123(3) 0.2880(6) 0.1886(3) 0.0413(14) Uani 1.000000 .
C44 C 0.7601(2) 0.1004(5) 0.6993(3) 0.0420(13) Uani 1.000000 .
H44a H 0.7759(4) 0.101(4) 0.6572(3) 0.063(2) Uiso 1.000000 GR
H44b H 0.7779(4) 0.153(2) 0.724(2) 0.063(2) Uiso 1.000000 GR
H44c H 0.7670(2) 0.0351(18) 0.719(2) 0.063(2) Uiso 1.000000 GR
C34 C 0.3791(3) 0.2729(6) 0.6134(3) 0.0462(16) Uani 1.000000 .
H34 H 0.3549(3) 0.3294(6) 0.6151(3) 0.0555(19) Uiso 1.000000 R
C32 C 0.3898(2) 0.0966(6) 0.6115(3) 0.0474(15) Uani 1.000000 .
H32 H 0.3728(2) 0.0324(6) 0.6117(3) 0.0568(19) Uiso 1.000000 R
C18 C 0.9392(2) 0.1576(5) 0.3131(3) 0.0372(12) Uani 1.000000 .
C29 C 0.7131(3) 0.5754(5) 0.3856(4) 0.0553(18) Uani 1.000000 .
H29a H 0.704(2) 0.5592(14) 0.3422(9) 0.083(3) Uiso 1.000000 GR
H29b H 0.6786(15) 0.596(3) 0.4069(18) 0.083(3) Uiso 1.000000 GR
H29c H 0.7408(11) 0.6297(15) 0.387(2) 0.083(3) Uiso 1.000000 GR
C20 C 0.9386(3) 0.0661(5) 0.3573(3) 0.0470(14) Uani 1.000000 .
H20a H 0.9711(13) 0.070(2) 0.3854(17) 0.071(2) Uiso 1.000000 GR
H20b H 0.9038(11) 0.066(2) 0.3818(18) 0.071(2) Uiso 1.000000 GR
H20c H 0.941(2) 0.0045(5) 0.3328(4) 0.071(2) Uiso 1.000000 GR
C64 C 0.4498(3) 0.1707(6) 0.8949(3) 0.0482(15) Uani 1.000000 .
H64a H 0.445(2) 0.0981(7) 0.8914(5) 0.072(2) Uiso 1.000000 GR
H64b H 0.4812(11) 0.186(3) 0.9229(7) 0.072(2) Uiso 1.000000 GR
H64c H 0.4151(12) 0.200(3) 0.9117(11) 0.072(2) Uiso 1.000000 GR
C27 C 0.7371(2) 0.4834(5) 0.4179(3) 0.0468(14) Uani 1.000000 .
H27 H 0.7734(2) 0.4665(5) 0.3967(3) 0.0562(17) Uiso 1.000000 R
C8 C 0.6995(2) 0.3931(4) 0.4132(3) 0.0346(12) Uani 1.000000 .
C49 C 0.6715(2) 0.0366(4) 0.6538(3) 0.0379(12) Uani 1.000000 .
H49a H 0.6303(2) 0.038(2) 0.6562(17) 0.0568(18) Uiso 1.000000 GR
H49b H 0.6834(16) 0.048(2) 0.6107(4) 0.0568(18) Uiso 1.000000 GR
H49c H 0.6852(16) -0.0288(5) 0.6678(14) 0.0568(18) Uiso 1.000000 GR
C59 C 0.7017(3) 0.3337(7) 0.1235(3) 0.0575(18) Uani 1.000000 .
H59a H 0.697(3) 0.4062(9) 0.1274(5) 0.086(3) Uiso 1.000000 GR
H59b H 0.7339(12) 0.320(4) 0.0964(9) 0.086(3) Uiso 1.000000 GR
H59c H 0.6676(15) 0.304(3) 0.1054(12) 0.086(3) Uiso 1.000000 GR
C65 C 0.4131(3) 0.1867(6) 0.7872(4) 0.0527(16) Uani 1.000000 .
H65a H 0.4189(13) 0.216(4) 0.7458(9) 0.079(2) Uiso 1.000000 GR
H65b H 0.4111(16) 0.1138(6) 0.784(2) 0.079(2) Uiso 1.000000 GR
H65c H 0.3778(4) 0.212(4) 0.8047(15) 0.079(2) Uiso 1.000000 GR
C47 C 0.6844(3) 0.4385(5) 0.6595(4) 0.0547(17) Uani 1.000000 .
H47a H 0.7170(13) 0.436(2) 0.6316(17) 0.082(3) Uiso 1.000000 GR
H47b H 0.6497(12) 0.435(2) 0.6349(18) 0.082(3) Uiso 1.000000 GR
H47c H 0.685(2) 0.5014(5) 0.6827(4) 0.082(3) Uiso 1.000000 GR
C66 C 0.4661(4) 0.3267(6) 0.8361(5) 0.064(2) Uani 1.000000 .
H66a H 0.4970(19) 0.3433(7) 0.864(3) 0.096(3) Uiso 1.000000 GR
H66b H 0.473(3) 0.3566(8) 0.7952(7) 0.096(3) Uiso 1.000000 GR
H66c H 0.4307(11) 0.3529(9) 0.853(3) 0.096(3) Uiso 1.000000 GR
C11 C 0.8642(3) 0.2545(5) 0.4592(3) 0.0345(13) Uani 1.000000 .
H11 H 0.8942(3) 0.2426(5) 0.4875(3) 0.0414(16) Uiso 1.000000 R
C53 C 0.4615(3) -0.0781(6) 0.6381(4) 0.0609(19) Uani 1.000000 .
H53a H 0.449(3) -0.0575(12) 0.6797(12) 0.091(3) Uiso 1.000000 GR
H53b H 0.4293(18) -0.105(3) 0.6149(16) 0.091(3) Uiso 1.000000 GR
H53c H 0.4905(9) -0.130(2) 0.642(3) 0.091(3) Uiso 1.000000 GR
C28 C 0.7509(4) 0.5074(6) 0.4864(4) 0.0643(19) Uani 1.000000 .
H28a H 0.776(2) 0.566(3) 0.4883(4) 0.097(3) Uiso 1.000000 GR
H28b H 0.7159(5) 0.522(5) 0.5089(9) 0.097(3) Uiso 1.000000 GR
H28c H 0.770(3) 0.450(2) 0.5056(10) 0.097(3) Uiso 1.000000 GR
C26 C 0.6831(4) 0.0381(7) 0.3595(4) 0.075(3) Uani 1.000000 .
H26a H 0.6434(9) 0.026(5) 0.3694(19) 0.112(4) Uiso 1.000000 GR
H26b H 0.686(3) 0.071(3) 0.3190(7) 0.112(4) Uiso 1.000000 GR
H26c H 0.703(2) -0.026(2) 0.358(2) 0.112(4) Uiso 1.000000 GR
C56 C 0.4567(4) 0.4358(6) 0.5430(4) 0.064(2) Uani 1.000000 .
H56a H 0.472(2) 0.389(2) 0.5125(5) 0.096(3) Uiso 1.000000 GR
H56b H 0.4169(4) 0.448(4) 0.5337(12) 0.096(3) Uiso 1.000000 GR
H56c H 0.477(2) 0.499(2) 0.5409(9) 0.096(3) Uiso 1.000000 GR
C25 C 0.7029(3) 0.0567(6) 0.4743(4) 0.0606(18) Uani 1.000000 .
H25a H 0.720(2) 0.098(2) 0.5064(5) 0.091(3) Uiso 1.000000 GR
H25b H 0.6628(3) 0.049(4) 0.4836(13) 0.091(3) Uiso 1.000000 GR
H25c H 0.721(2) -0.009(2) 0.4738(10) 0.091(3) Uiso 1.000000 GR
C24 C 0.7098(3) 0.1065(5) 0.4108(4) 0.0485(16) Uani 1.000000 .
H24 H 0.7510(3) 0.1109(5) 0.4020(4) 0.0582(19) Uiso 1.000000 R
C60 C 0.6641(3) 0.3154(6) 0.2318(4) 0.0577(19) Uani 1.000000 .
H60a H 0.6721(13) 0.290(4) 0.2737(8) 0.087(3) Uiso 1.000000 GR
H60b H 0.6600(18) 0.3883(7) 0.233(2) 0.087(3) Uiso 1.000000 GR
H60c H 0.6292(6) 0.285(4) 0.2164(17) 0.087(3) Uiso 1.000000 GR
C61 C 0.7165(4) 0.1761(6) 0.1826(5) 0.066(2) Uani 1.000000 .
H61a H 0.747(2) 0.1592(6) 0.153(3) 0.099(3) Uiso 1.000000 GR
H61b H 0.725(3) 0.1469(8) 0.2234(8) 0.099(3) Uiso 1.000000 GR
H61c H 0.6808(11) 0.1495(9) 0.167(3) 0.099(3) Uiso 1.000000 GR
C52 C 0.4969(5) -0.0145(7) 0.5352(4) 0.070(2) Uani 1.000000 .
H52a H 0.4616(7) -0.035(5) 0.5155(10) 0.104(3) Uiso 1.000000 GR
H52b H 0.512(3) 0.0439(18) 0.5134(9) 0.104(3) Uiso 1.000000 GR
H52c H 0.524(2) -0.069(4) 0.5331(4) 0.104(3) Uiso 1.000000 GR
C55 C 0.4356(5) 0.4621(7) 0.6549(4) 0.082(3) Uani 1.000000 .
H55a H 0.3975(14) 0.480(5) 0.641(2) 0.124(4) Uiso 1.000000 GR
H55b H 0.434(3) 0.429(2) 0.6955(10) 0.124(4) Uiso 1.000000 GR
H55c H 0.458(2) 0.523(3) 0.658(3) 0.124(4) Uiso 1.000000 GR
O73 O 0.9267(3) 0.2504(6) 0.1228(3) 0.080(2) Uani 1.000000 .
O74 O 0.6742(3) 0.2447(6) 0.8991(4) 0.083(2) Uani 1.000000 .
C80 C 0.8749(4) 0.2867(7) 0.0982(5) 0.070(2) Uani 1.000000 .
H80a H 0.8467(4) 0.2956(7) 0.1316(5) 0.084(3) Uiso 1.000000 R
H80b H 0.8805(4) 0.3513(7) 0.0766(5) 0.084(3) Uiso 1.000000 R
C84 C 0.6208(4) 0.2305(9) 0.9244(5) 0.075(3) Uani 1.000000 .
H84a H 0.5929(4) 0.2187(9) 0.8911(5) 0.090(3) Uiso 1.000000 R
H84b H 0.6208(4) 0.1723(9) 0.9528(5) 0.090(3) Uiso 1.000000 R
C77 C 0.9485(6) 0.1750(13) 0.0857(8) 0.137(7) Uani 1.000000 .
H77a H 0.9828(6) 0.1989(13) 0.0642(8) 0.165(9) Uiso 1.000000 R
H77b H 0.9588(6) 0.1168(13) 0.1117(8) 0.165(9) Uiso 1.000000 R
C79 C 0.8565(4) 0.2070(11) 0.0531(6) 0.109(5) Uani 1.000000 .
H79a H 0.8263(4) 0.1658(11) 0.0717(6) 0.131(6) Uiso 1.000000 R
H79b H 0.8419(4) 0.2380(11) 0.0145(6) 0.131(6) Uiso 1.000000 R
C81 C 0.7016(5) 0.3110(8) 0.9379(5) 0.084(3) Uani 1.000000 .
H81a H 0.7173(5) 0.2756(8) 0.9744(5) 0.100(4) Uiso 1.000000 R
H81b H 0.7328(5) 0.3443(8) 0.9155(5) 0.100(4) Uiso 1.000000 R
C78 C 0.9053(5) 0.1449(8) 0.0390(5) 0.091(3) Uani 1.000000 .
H78a H 0.9190(5) 0.1576(8) -0.0038(5) 0.109(4) Uiso 1.000000 R
H78b H 0.8960(5) 0.0732(8) 0.0432(5) 0.109(4) Uiso 1.000000 R
C83 C 0.6065(6) 0.3274(10) 0.9606(6) 0.108(4) Uani 1.000000 .
H83a H 0.5757(6) 0.3650(10) 0.9403(6) 0.130(5) Uiso 1.000000 R
H83b H 0.5960(6) 0.3129(10) 1.0042(6) 0.130(5) Uiso 1.000000 R
C82 C 0.6608(5) 0.3821(8) 0.9568(6) 0.104(4) Uani 1.000000 .
H82a H 0.6708(5) 0.4107(8) 0.9978(6) 0.124(5) Uiso 1.000000 R
H82b H 0.6583(5) 0.4372(8) 0.9262(6) 0.124(5) Uiso 1.000000 R
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
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 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_3
_geom_angle_publ_flag
C37 Cu1 O62 178.9(2) . . ?
C13 Cu2 O57 178.6(2) . . ?
O23 P14 N12 106.1(2) . . ?
C15 P14 N12 106.7(2) . . ?
C15 P14 O23 111.6(2) . . ?
C18 P14 N12 104.6(3) . . ?
C18 P14 O23 111.0(3) . . ?
C18 P14 C15 116.0(3) . . ?
C42 P41 O50 111.1(2) . . ?
C45 P41 O50 110.6(3) . . ?
C45 P41 C42 116.8(3) . . ?
N38 P41 O50 104.8(2) . . ?
N38 P41 C42 107.3(2) . . ?
N38 P41 C45 105.3(3) . . ?
C13 N12 P14 132.4(4) . . ?
C11 N12 P14 117.2(4) . . ?
C11 N12 C13 110.1(5) . . ?
C58 O57 Cu2 122.8(4) . . ?
C63 O62 Cu1 123.2(4) . . ?
C40 N36 C30 123.6(5) . . ?
C37 N36 C30 124.4(5) . . ?
C37 N36 C40 111.8(4) . . ?
C10 N9 C13 112.9(4) . . ?
C3 N9 C13 124.5(5) . . ?
C3 N9 C10 122.6(5) . . ?
C40 C39 H39 126.4(4) . . ?
N38 C39 H39 126.4(3) . . ?
N38 C39 C40 107.3(5) . . ?
C51 C31 C30 122.3(5) . . ?
C32 C31 C30 115.5(6) . . ?
C32 C31 C51 122.0(6) . . ?
C31 C30 N36 118.8(5) . . ?
C35 C30 N36 116.6(6) . . ?
C35 C30 C31 124.6(6) . . ?
C43 C42 P41 116.2(4) . . ?
C44 C42 P41 107.6(4) . . ?
C44 C42 C43 108.0(5) . . ?
C49 C42 P41 107.6(4) . . ?
C49 C42 C43 110.6(4) . . ?
C49 C42 C44 106.4(5) . . ?
N12 C13 Cu2 134.8(4) . . ?
N9 C13 Cu2 120.6(4) . . ?
N9 C13 N12 104.4(5) . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C15 C16 H16a 109.5 . . ?
C15 C16 H16b 109.5 . . ?
C15 C16 H16c 109.5 . . ?
C48 C45 P41 116.4(4) . . ?
C46 C45 P41 109.1(4) . . ?
C46 C45 C48 107.5(5) . . ?
C47 C45 P41 105.3(4) . . ?
C47 C45 C48 109.2(5) . . ?
C47 C45 C46 109.3(5) . . ?
C64 C63 O62 107.2(5) . . ?
C65 C63 O62 111.3(6) . . ?
C65 C63 C64 107.5(5) . . ?
C66 C63 O62 111.6(6) . . ?
C66 C63 C64 108.1(6) . . ?
C66 C63 C65 111.0(6) . . ?
H10 C10 N9 127.5(3) . . ?
C11 C10 N9 104.9(5) . . ?
C11 C10 H10 127.5(4) . . ?
C54 C35 C30 123.0(6) . . ?
C34 C35 C30 115.2(6) . . ?
C34 C35 C54 121.7(6) . . ?
C39 C40 N36 106.7(5) . . ?
H40 C40 N36 126.6(3) . . ?
H40 C40 C39 126.6(4) . . ?
H43a C43 C42 109.5 . . ?
H43b C43 C42 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C42 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C15 C17 H17a 109.5 . . ?
C15 C17 H17b 109.5 . . ?
C15 C17 H17c 109.5 . . ?
C39 N38 P41 119.3(4) . . ?
C37 N38 P41 129.0(4) . . ?
C37 N38 C39 111.5(5) . . ?
H48a C48 C45 109.5 . . ?
H48b C48 C45 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C45 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
C4 C3 N9 117.7(6) . . ?
C8 C3 N9 118.4(5) . . ?
C8 C3 C4 123.9(5) . . ?
H54 C54 C35 108.0(3) . . ?
C56 C54 C35 110.5(6) . . ?
C56 C54 H54 108.0(5) . . ?
C55 C54 C35 112.6(7) . . ?
C55 C54 H54 108.0(5) . . ?
C55 C54 C56 109.6(7) . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C18 C21 H21a 109.5 . . ?
C18 C21 H21b 109.5 . . ?
C18 C21 H21c 109.5 . . ?
C4 C5 H5 119.7(4) . . ?
C6 C5 H5 119.7(4) . . ?
C6 C5 C4 120.5(6) . . ?
C5 C4 C3 117.1(6) . . ?
C24 C4 C3 122.7(6) . . ?
C24 C4 C5 120.1(6) . . ?
H51 C51 C31 107.6(3) . . ?
C53 C51 C31 112.6(5) . . ?
C53 C51 H51 107.6(4) . . ?
C52 C51 C31 111.0(6) . . ?
C52 C51 H51 107.6(5) . . ?
C52 C51 C53 110.1(6) . . ?
N36 C37 Cu1 120.3(4) . . ?
N38 C37 Cu1 137.1(4) . . ?
N38 C37 N36 102.7(5) . . ?
C16 C15 P14 107.6(4) . . ?
C17 C15 P14 116.1(4) . . ?
C17 C15 C16 110.3(4) . . ?
C22 C15 P14 106.1(4) . . ?
C22 C15 C16 106.6(4) . . ?
C22 C15 C17 109.6(5) . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C18 C19 H19a 109.5 . . ?
C18 C19 H19b 109.5 . . ?
C18 C19 H19c 109.5 . . ?
C6 C7 H7 119.6(4) . . ?
C8 C7 H7 119.6(4) . . ?
C8 C7 C6 120.8(7) . . ?
H22a C22 C15 109.5 . . ?
H22b C22 C15 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C15 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C34 C33 H33 119.8(4) . . ?
C32 C33 H33 119.8(4) . . ?
C32 C33 C34 120.4(6) . . ?
C7 C6 C5 121.2(6) . . ?
H6 C6 C5 119.4(4) . . ?
H6 C6 C7 119.4(4) . . ?
C59 C58 O57 106.4(6) . . ?
C60 C58 O57 110.1(6) . . ?
C60 C58 C59 109.5(6) . . ?
C61 C58 O57 111.7(6) . . ?
C61 C58 C59 109.1(6) . . ?
C61 C58 C60 110.1(7) . . ?
H44a C44 C42 109.5 . . ?
H44b C44 C42 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C42 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C33 C34 C35 122.4(6) . . ?
H34 C34 C35 118.8(4) . . ?
H34 C34 C33 118.8(4) . . ?
C33 C32 C31 121.9(7) . . ?
H32 C32 C31 119.1(4) . . ?
H32 C32 C33 119.1(4) . . ?
C21 C18 P14 108.0(4) . . ?
C19 C18 P14 116.3(4) . . ?
C19 C18 C21 108.2(5) . . ?
C20 C18 P14 105.8(4) . . ?
C20 C18 C21 109.4(5) . . ?
C20 C18 C19 109.0(5) . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C27 C29 H29a 109.5 . . ?
C27 C29 H29b 109.5 . . ?
C27 C29 H29c 109.5 . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H64a C64 C63 109.5 . . ?
H64b C64 C63 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 C63 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
H27 C27 C29 107.4(3) . . ?
C8 C27 C29 113.3(5) . . ?
C8 C27 H27 107.4(3) . . ?
C28 C27 C29 110.2(6) . . ?
C28 C27 H27 107.4(4) . . ?
C28 C27 C8 110.9(6) . . ?
C7 C8 C3 116.4(6) . . ?
C27 C8 C3 123.0(5) . . ?
C27 C8 C7 120.6(6) . . ?
H49a C49 C42 109.5 . . ?
H49b C49 C42 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C42 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H59a C59 C58 109.5 . . ?
H59b C59 C58 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C58 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H65a C65 C63 109.5 . . ?
H65b C65 C63 109.5 . . ?
H65b C65 H65a 109.5 . . ?
H65c C65 C63 109.5 . . ?
H65c C65 H65a 109.5 . . ?
H65c C65 H65b 109.5 . . ?
H47a C47 C45 109.5 . . ?
H47b C47 C45 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C45 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H66a C66 C63 109.5 . . ?
H66b C66 C63 109.5 . . ?
H66b C66 H66a 109.5 . . ?
H66c C66 C63 109.5 . . ?
H66c C66 H66a 109.5 . . ?
H66c C66 H66b 109.5 . . ?
C10 C11 N12 107.6(6) . . ?
H11 C11 N12 126.2(3) . . ?
H11 C11 C10 126.2(4) . . ?
H53a C53 C51 109.5 . . ?
H53b C53 C51 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C51 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C24 C26 H26a 109.5 . . ?
C24 C26 H26b 109.5 . . ?
C24 C26 H26c 109.5 . . ?
H56a C56 C54 109.5 . . ?
H56b C56 C54 109.5 . . ?
H56b C56 H56a 109.5 . . ?
H56c C56 C54 109.5 . . ?
H56c C56 H56a 109.5 . . ?
H56c C56 H56b 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
C24 C25 H25a 109.5 . . ?
C24 C25 H25b 109.5 . . ?
C24 C25 H25c 109.5 . . ?
C26 C24 C4 111.7(7) . . ?
C25 C24 C4 113.3(6) . . ?
C25 C24 C26 109.3(6) . . ?
H24 C24 C4 107.4(3) . . ?
H24 C24 C26 107.4(4) . . ?
H24 C24 C25 107.4(4) . . ?
H60a C60 C58 109.5 . . ?
H60b C60 C58 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C58 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H61a C61 C58 109.5 . . ?
H61b C61 C58 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C58 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H52a C52 C51 109.5 . . ?
H52b C52 C51 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C51 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
H55a C55 C54 109.5 . . ?
H55b C55 C54 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C54 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
C77 O73 C80 110.8(9) . . ?
C81 O74 C84 106.3(8) . . ?
H80a C80 O73 110.9(5) . . ?
H80b C80 O73 110.9(5) . . ?
H80b C80 H80a 108.9 . . ?
C79 C80 O73 104.5(8) . . ?
C79 C80 H80a 110.9(6) . . ?
C79 C80 H80b 110.9(7) . . ?
H84a C84 O74 110.4(5) . . ?
H84b C84 O74 110.4(6) . . ?
H84b C84 H84a 108.6 . . ?
C83 C84 O74 106.5(9) . . ?
C83 C84 H84a 110.4(6) . . ?
C83 C84 H84b 110.4(7) . . ?
H77a C77 O73 109.9(9) . . ?
H77b C77 O73 109.9(10) . . ?
H77b C77 H77a 108.3 . . ?
C78 C77 O73 109.1(10) . . ?
C78 C77 H77a 109.9(9) . . ?
C78 C77 H77b 109.9(9) . . ?
H79a C79 C80 110.2(6) . . ?
H79b C79 C80 110.2(7) . . ?
H79b C79 H79a 108.5 . . ?
C78 C79 C80 107.8(8) . . ?
C78 C79 H79a 110.2(8) . . ?
C78 C79 H79b 110.2(7) . . ?
H81a C81 O74 110.5(6) . . ?
H81b C81 O74 110.5(6) . . ?
H81b C81 H81a 108.7 . . ?
C82 C81 O74 106.3(9) . . ?
C82 C81 H81a 110.5(7) . . ?
C82 C81 H81b 110.5(7) . . ?
C79 C78 C77 104.8(9) . . ?
H78a C78 C77 110.8(9) . . ?
H78a C78 C79 110.8(7) . . ?
H78b C78 C77 110.8(9) . . ?
H78b C78 C79 110.8(8) . . ?
H78b C78 H78a 108.9 . . ?
H83a C83 C84 111.5(6) . . ?
H83b C83 C84 111.5(7) . . ?
H83b C83 H83a 109.4 . . ?
C82 C83 C84 101.1(9) . . ?
C82 C83 H83a 111.5(6) . . ?
C82 C83 H83b 111.5(7) . . ?
C83 C82 C81 106.2(9) . . ?
H82a C82 C81 110.5(7) . . ?
H82a C82 C83 110.5(7) . . ?
H82b C82 C81 110.5(7) . . ?
H82b C82 C83 110.5(7) . . ?
H82b C82 H82a 108.7 . . ?
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 O62 1.810(4) . ?
Cu1 C37 1.872(6) . ?
Cu2 O57 1.815(4) . ?
Cu2 C13 1.871(6) . ?
P14 N12 1.738(5) . ?
P14 O23 1.488(4) . ?
P14 C15 1.838(6) . ?
P14 C18 1.830(6) . ?
P41 O50 1.483(4) . ?
P41 C42 1.822(6) . ?
P41 C45 1.820(6) . ?
P41 N38 1.771(5) . ?
N12 C13 1.375(7) . ?
N12 C11 1.405(9) . ?
O57 C58 1.417(7) . ?
O62 C63 1.385(8) . ?
N36 C30 1.450(7) . ?
N36 C40 1.388(8) . ?
N36 C37 1.360(7) . ?
N9 C13 1.358(7) . ?
N9 C10 1.396(8) . ?
N9 C3 1.458(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.332(8) . ?
C39 N38 1.374(8) . ?
C31 C30 1.392(9) . ?
C31 C51 1.510(9) . ?
C31 C32 1.404(8) . ?
C30 C35 1.417(8) . ?
C42 C43 1.537(8) . ?
C42 C44 1.539(7) . ?
C42 C49 1.549(8) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C16 C15 1.525(8) . ?
C45 C48 1.544(8) . ?
C45 C46 1.557(8) . ?
C45 C47 1.540(9) . ?
C63 C64 1.556(9) . ?
C63 C65 1.525(10) . ?
C63 C66 1.496(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(8) . ?
C35 C54 1.507(10) . ?
C35 C34 1.400(9) . ?
C40 H40 0.9500 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C17 C15 1.524(7) . ?
N38 C37 1.379(7) . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C3 C4 1.385(9) . ?
C3 C8 1.405(8) . ?
C54 H54 1.0000 . ?
C54 C56 1.519(11) . ?
C54 C55 1.518(11) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C21 C18 1.560(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.398(8) . ?
C5 C6 1.378(11) . ?
C4 C24 1.500(10) . ?
C51 H51 1.0000 . ?
C51 C53 1.534(10) . ?
C51 C52 1.534(10) . ?
C15 C22 1.564(7) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C19 C18 1.537(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(10) . ?
C7 C8 1.399(8) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.357(11) . ?
C33 C32 1.379(11) . ?
C6 H6 0.9500 . ?
C58 C59 1.548(9) . ?
C58 C60 1.519(10) . ?
C58 C61 1.505(11) . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C34 H34 0.9500 . ?
C32 H32 0.9500 . ?
C18 C20 1.549(9) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C29 C27 1.524(9) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C64 H64a 0.9800 . ?
C64 H64b 0.9800 . ?
C64 H64c 0.9800 . ?
C27 H27 1.0000 . ?
C27 C8 1.506(8) . ?
C27 C28 1.544(11) . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C65 H65a 0.9800 . ?
C65 H65b 0.9800 . ?
C65 H65c 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C66 H66a 0.9800 . ?
C66 H66b 0.9800 . ?
C66 H66c 0.9800 . ?
C11 H11 0.9500 . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C26 C24 1.567(10) . ?
C56 H56a 0.9800 . ?
C56 H56b 0.9800 . ?
C56 H56c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C25 C24 1.529(11) . ?
C24 H24 1.0000 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C61 H61a 0.9800 . ?
C61 H61b 0.9800 . ?
C61 H61c 0.9800 . ?
C52 H52a 0.9800 . ?
C52 H52b 0.9800 . ?
C52 H52c 0.9800 . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 0.9800 . ?
O73 C80 1.425(11) . ?
O73 C77 1.387(13) . ?
O74 C84 1.393(11) . ?
O74 C81 1.381(12) . ?
C80 H80a 0.9900 . ?
C80 H80b 0.9900 . ?
C80 C79 1.506(14) . ?
C84 H84a 0.9900 . ?
C84 H84b 0.9900 . ?
C84 C83 1.549(15) . ?
C77 H77a 0.9900 . ?
C77 H77b 0.9900 . ?
C77 C78 1.490(17) . ?
C79 H79a 0.9900 . ?
C79 H79b 0.9900 . ?
C79 C78 1.458(15) . ?
C81 H81a 0.9900 . ?
C81 H81b 0.9900 . ?
C81 C82 1.419(15) . ?
C78 H78a 0.9900 . ?
C78 H78b 0.9900 . ?
C83 H83a 0.9900 . ?
C83 H83b 0.9900 . ?
C83 C82 1.487(18) . ?
C82 H82a 0.9900 . ?
C82 H82b 0.9900 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.795127
2 0.204873
