#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:33:30 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303760 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719650.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_7719650
loop_
_publ_author_name
'Popovici, Ingrid'
'Chen, Yujia'
'Bourcier, Sophie'
'Casaretto, Nicolas'
'Auffrant, Audrey'
_publ_section_title
;
 Catalytic olefin hydrosilylation with an original
 bis(iminophosphorane)phosphine NPN CoII complex.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15705
_journal_page_last               15709
_journal_paper_doi               10.1039/d5dt02099a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C70 H116 O4 Tm2'
_chemical_formula_sum            'C48 H47 N2 P3'
_chemical_formula_weight         744.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.478(4)
_cell_angle_beta                 90.470(4)
_cell_angle_gamma                100.039(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9376(5)
_cell_length_b                   12.5643(6)
_cell_length_c                   14.6202(7)
_cell_measurement_reflns_used    24609
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.17
_cell_volume                     1978.23(16)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      '304 frames, detector distance = 70 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21360
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_min         2.167
_diffrn_source                   Axo_Mo
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6798
_reflns_number_total             9385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02099a2.cif
_cod_data_source_block           ip3-57
_cod_depositor_comments
'Adding full bibliography for 7719650--7719651.cif.'
_cod_database_code               7719650
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.972
_diffrn_oxdiff_ac3_digest_hkl    0168e077c0e1f9f92b3a4aa5d07df000c06de4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00V(H00V), C00Z(H00Z)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01D(H01F), C01F(H01J)
2.c Idealised Me refined as rotating group:
 C01C(H01C,H01D,H01E), C01E(H01G,H01H,H01I), C01G(H01K,H01L,H01M), C01H(H01N,
 H01O,H01P)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   10.1
_stoe_evaluation_integration_b   0.1
_stoe_evaluation_integration_ems 0.011
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max -
_stoe_evaluation_lana_bos_l_odd_max -
_stoe_evaluation_lana_completeness 87.4
_stoe_evaluation_lana_dxs_max_order 3
_stoe_evaluation_lana_dys_max_order 3
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 58.5
_stoe_evaluation_lana_max_2theta_desired 58.5
_stoe_evaluation_lana_mean_redundancy 2.3
_stoe_evaluation_lana_number_refls_after_or 21362
_stoe_evaluation_lana_number_refls_outliers 1083
_stoe_evaluation_lana_number_refls_total 22445
_stoe_evaluation_lana_number_refls_unique 9387
_stoe_evaluation_lana_number_refls_written 21362
_stoe_evaluation_lana_or_c1      0.050
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      1.0
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           6.6   12.8   19.0   25.2   31.4   37.6   43.8   50.0   56.2
#----------------------------------------------------------------------------
<Resolution>    5.14   3.12   2.17   1.61   1.31   1.10   0.95   0.84   0.77
N(total)         307    987   1374   2082   3088   3951   4397   4576   1683
<Redundancy>     4.7    4.7    3.1    2.8    2.7    2.5    2.2    1.9    1.4
Complet. [%%]   100.0  100.0   97.3   99.1   99.7   99.8   99.5   99.1   48.0
<I/sigma>      150.7   80.6   49.8   25.9   18.4   10.9    6.8    4.4    2.8
R(int)         0.020  0.020  0.023  0.026  0.031  0.037  0.056  0.073  0.094
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     ip3-57
_stoe_measurement_max_exposure_per_frame '5.0 s'
_stoe_measurement_mean_exposure_per_frame '5.0 s'
_stoe_measurement_min_exposure_per_frame '5.0 s'
_stoe_measurement_total_exposure_time '55 min'
_stoe_measurement_total_frame_number 654
_stoe_measurement_total_run_number 12
_stoe_measurement_tube_power     '50.0 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.45239(3) 0.86677(3) 0.79199(3) 0.01734(10) Uani 1 1 d . . . . .
P002 P 0.82334(3) 0.57500(3) 0.71410(3) 0.01843(10) Uani 1 1 d . . . . .
P003 P 0.68548(3) 0.79767(3) 0.66322(3) 0.01702(10) Uani 1 1 d . . . . .
N004 N 0.58707(11) 0.92885(10) 0.78380(9) 0.0203(3) Uani 1 1 d . . . . .
N005 N 0.91569(11) 0.49252(10) 0.70962(9) 0.0230(3) Uani 1 1 d . . . . .
C006 C 0.51792(13) 0.74893(12) 0.63825(10) 0.0175(3) Uani 1 1 d . . . . .
C007 C 0.75971(13) 0.72034(12) 0.57631(10) 0.0181(3) Uani 1 1 d . . . . .
C008 C 0.82543(13) 0.63814(12) 0.60202(10) 0.0175(3) Uani 1 1 d . . . . .
C009 C 0.42306(13) 0.77447(12) 0.69578(10) 0.0174(3) Uani 1 1 d . . . . .
C00A C 0.33139(13) 0.94968(12) 0.79297(11) 0.0194(3) Uani 1 1 d . . . . .
C00B C 0.57557(14) 0.56376(13) 0.77861(11) 0.0226(3) Uani 1 1 d . . . . .
H00B H 0.600359 0.634626 0.803014 0.027 Uiso 1 1 calc R U . . .
C00C C 0.42172(13) 0.78334(12) 0.89347(10) 0.0191(3) Uani 1 1 d . . . . .
C00D C 0.89783(14) 0.62495(12) 0.44623(11) 0.0225(3) Uani 1 1 d . . . . .
H00D H 0.946295 0.594327 0.402923 0.027 Uiso 1 1 calc R U . . .
C00E C 0.83007(14) 0.70272(13) 0.41999(11) 0.0224(3) Uani 1 1 d . . . . .
H00E H 0.829229 0.723759 0.357755 0.027 Uiso 1 1 calc R U . . .
C00F C 0.66165(13) 0.51351(12) 0.73286(10) 0.0196(3) Uani 1 1 d . . . . .
C00G C 0.82875(14) 0.65451(13) 0.89417(11) 0.0245(4) Uani 1 1 d . . . . .
H00G H 0.767381 0.593360 0.907297 0.029 Uiso 1 1 calc R U . . .
C00H C 0.30040(14) 0.72169(13) 0.68297(11) 0.0221(3) Uani 1 1 d . . . . .
H00H H 0.237420 0.740311 0.721231 0.027 Uiso 1 1 calc R U . . .
C00I C 0.48191(14) 0.66975(12) 0.57045(11) 0.0225(3) Uani 1 1 d . . . . .
H00I H 0.543250 0.651013 0.530708 0.027 Uiso 1 1 calc R U . . .
C00J C 0.72486(13) 0.93073(12) 0.60844(10) 0.0187(3) Uani 1 1 d . . . . .
C00K C 0.89424(13) 0.59211(12) 0.53663(11) 0.0215(3) Uani 1 1 d . . . . .
H00K H 0.939220 0.537409 0.554634 0.026 Uiso 1 1 calc R U . . .
C00L C 0.86535(13) 0.67542(12) 0.80378(11) 0.0201(3) Uani 1 1 d . . . . .
C00M C 0.63958(14) 0.99215(13) 0.57679(11) 0.0234(4) Uani 1 1 d . . . . .
H00M H 0.553375 0.963452 0.579202 0.028 Uiso 1 1 calc R U . . .
C00N C 0.76319(14) 0.75030(13) 0.48407(11) 0.0222(3) Uani 1 1 d . . . . .
H00N H 0.718478 0.804710 0.464911 0.027 Uiso 1 1 calc R U . . .
C00O C 0.52430(15) 0.75964(13) 0.94114(11) 0.0249(4) Uani 1 1 d . . . . .
H00O H 0.605603 0.791253 0.922854 0.030 Uiso 1 1 calc R U . . .
C00P C 0.95636(13) 0.76574(13) 0.78633(12) 0.0248(4) Uani 1 1 d . . . . .
H00P H 0.983323 0.780474 0.725416 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.30288(15) 0.73705(13) 0.92218(11) 0.0261(4) Uani 1 1 d . . . . .
H00Q H 0.232009 0.753551 0.891085 0.031 Uiso 1 1 calc R U . . .
C00R C 0.26858(14) 0.64320(13) 0.61611(11) 0.0256(4) Uani 1 1 d . . . . .
H00R H 0.185082 0.607185 0.609244 0.031 Uiso 1 1 calc R U . . .
C00S C 0.62382(15) 0.40949(13) 0.69715(11) 0.0272(4) Uani 1 1 d . . . . .
H00S H 0.681840 0.374201 0.666283 0.033 Uiso 1 1 calc R U . . .
C00T C 0.35983(14) 0.61785(13) 0.55941(11) 0.0257(4) Uani 1 1 d . . . . .
H00T H 0.338991 0.564663 0.512655 0.031 Uiso 1 1 calc R U . . .
C00U C 0.45391(14) 0.51115(14) 0.78883(12) 0.0275(4) Uani 1 1 d . . . . .
H00U H 0.395931 0.545602 0.820604 0.033 Uiso 1 1 calc R U . . .
C00V C 0.94608(15) 0.43988(13) 0.79434(12) 0.0290(4) Uani 1 1 d . . . . .
H00V H 0.886562 0.453449 0.842850 0.035 Uiso 1 1 calc R U . . .
C00W C 0.27495(14) 0.97704(13) 0.71321(11) 0.0269(4) Uani 1 1 d . . . . .
H00W H 0.289586 0.943033 0.657050 0.032 Uiso 1 1 calc R U . . .
C00X C 0.31105(14) 1.00265(13) 0.87419(11) 0.0244(4) Uani 1 1 d . . . . .
H00X H 0.348955 0.984703 0.929320 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.88095(15) 0.72193(14) 0.96478(12) 0.0305(4) Uani 1 1 d . . . . .
H00Y H 0.855701 0.706688 1.025996 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.64022(14) 1.02046(14) 0.84347(12) 0.0271(4) Uani 1 1 d . . . . .
H00Z H 0.595924 1.013002 0.903261 0.032 Uiso 1 1 calc R U . . .
C010 C 0.19745(16) 1.05345(14) 0.71457(13) 0.0341(4) Uani 1 1 d . . . . .
H010 H 0.157225 1.069886 0.659953 0.041 Uiso 1 1 calc R U . . .
C011 C 0.67807(16) 1.09470(14) 0.54171(12) 0.0297(4) Uani 1 1 d . . . . .
H011 H 0.618268 1.135389 0.520358 0.036 Uiso 1 1 calc R U . . .
C012 C 1.00730(14) 0.83351(14) 0.85647(13) 0.0313(4) Uani 1 1 d . . . . .
H012 H 1.067948 0.895263 0.843600 0.038 Uiso 1 1 calc R U . . .
C013 C 0.41754(15) 0.40848(15) 0.75260(12) 0.0331(4) Uani 1 1 d . . . . .
H013 H 0.334175 0.372687 0.759315 0.040 Uiso 1 1 calc R U . . .
C014 C 0.23634(15) 1.08106(14) 0.87562(13) 0.0308(4) Uani 1 1 d . . . . .
H014 H 0.224667 1.117677 0.931128 0.037 Uiso 1 1 calc R U . . .
C015 C 0.17880(16) 1.10583(14) 0.79589(14) 0.0370(5) Uani 1 1 d . . . . .
H015 H 0.126476 1.158755 0.796808 0.044 Uiso 1 1 calc R U . . .
C016 C 0.85027(14) 0.97533(14) 0.60327(12) 0.0313(4) Uani 1 1 d . . . . .
H016 H 0.910654 0.935004 0.624201 0.038 Uiso 1 1 calc R U . . .
C017 C 0.80340(16) 1.13799(14) 0.53769(12) 0.0334(4) Uani 1 1 d . . . . .
H017 H 0.830126 1.208429 0.514254 0.040 Uiso 1 1 calc R U . . .
C018 C 0.50881(16) 0.69044(14) 1.01492(12) 0.0322(4) Uani 1 1 d . . . . .
H018 H 0.579288 0.674959 1.047190 0.039 Uiso 1 1 calc R U . . .
C019 C 0.97001(15) 0.81161(15) 0.94618(13) 0.0336(4) Uani 1 1 d . . . . .
H019 H 1.005583 0.858101 0.994578 0.040 Uiso 1 1 calc R U . . .
C01A C 0.28777(16) 0.66733(14) 0.99562(11) 0.0313(4) Uani 1 1 d . . . . .
H01A H 0.206672 0.635687 1.014328 0.038 Uiso 1 1 calc R U . . .
C01B C 0.50157(15) 0.35719(14) 0.70653(12) 0.0331(4) Uani 1 1 d . . . . .
H01B H 0.475826 0.286746 0.681504 0.040 Uiso 1 1 calc R U . . .
C01C C 0.93396(17) 0.31869(14) 0.77959(13) 0.0367(4) Uani 1 1 d . . . . .
H01C H 0.849746 0.289134 0.757952 0.055 Uiso 1 1 calc R U . . .
H01D H 0.950131 0.284527 0.837418 0.055 Uiso 1 1 calc R U . . .
H01E H 0.994176 0.304212 0.733887 0.055 Uiso 1 1 calc R U . . .
C01D C 0.39022(17) 0.64362(14) 1.04177(12) 0.0343(4) Uani 1 1 d . . . . .
H01F H 0.379579 0.595312 1.091863 0.041 Uiso 1 1 calc R U . . .
C01E C 0.62357(17) 1.12694(14) 0.80054(14) 0.0407(5) Uani 1 1 d . . . . .
H01G H 0.665031 1.134458 0.741193 0.061 Uiso 1 1 calc R U . . .
H01H H 0.660104 1.186968 0.840906 0.061 Uiso 1 1 calc R U . . .
H01I H 0.534847 1.127987 0.791873 0.061 Uiso 1 1 calc R U . . .
C01F C 0.88834(16) 1.07743(15) 0.56813(14) 0.0389(5) Uani 1 1 d . . . . .
H01J H 0.974496 1.106104 0.564997 0.047 Uiso 1 1 calc R U . . .
C01G C 0.77692(16) 1.01738(17) 0.86080(14) 0.0438(5) Uani 1 1 d . . . . .
H01K H 0.785345 0.947965 0.887998 0.066 Uiso 1 1 calc R U . . .
H01L H 0.811806 1.076307 0.902767 0.066 Uiso 1 1 calc R U . . .
H01M H 0.821661 1.025871 0.802780 0.066 Uiso 1 1 calc R U . . .
C01H C 1.0766(2) 0.48832(18) 0.82556(18) 0.0668(8) Uani 1 1 d . . . . .
H01N H 1.135748 0.476809 0.778024 0.100 Uiso 1 1 calc R U . . .
H01O H 1.096581 0.453445 0.882140 0.100 Uiso 1 1 calc R U . . .
H01P H 1.081917 0.566024 0.836688 0.100 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 P001 C009 107.54(7) . . ?
N004 P001 C00A 115.80(7) . . ?
N004 P001 C00C 115.24(7) . . ?
C009 P001 C00A 107.99(7) . . ?
C009 P001 C00C 105.65(7) . . ?
C00A P001 C00C 104.02(7) . . ?
N005 P002 C008 106.79(7) . . ?
N005 P002 C00F 114.50(7) . . ?
N005 P002 C00L 112.04(7) . . ?
C008 P002 C00F 105.51(7) . . ?
C00L P002 C008 111.11(7) . . ?
C00L P002 C00F 106.75(7) . . ?
C006 P003 C007 101.27(6) . . ?
C00J P003 C006 106.09(7) . . ?
C00J P003 C007 96.66(7) . . ?
C00Z N004 P001 123.59(10) . . ?
C00V N005 P002 118.91(10) . . ?
C009 C006 P003 122.15(11) . . ?
C00I C006 P003 120.10(11) . . ?
C00I C006 C009 116.83(13) . . ?
C008 C007 P003 121.48(11) . . ?
C00N C007 P003 120.63(12) . . ?
C00N C007 C008 117.54(13) . . ?
C007 C008 P002 126.26(11) . . ?
C00K C008 P002 113.76(11) . . ?
C00K C008 C007 119.84(14) . . ?
C006 C009 P001 123.44(11) . . ?
C00H C009 P001 116.53(11) . . ?
C00H C009 C006 119.90(13) . . ?
C00W C00A P001 122.19(12) . . ?
C00W C00A C00X 118.58(15) . . ?
C00X C00A P001 118.22(12) . . ?
C00F C00B H00B 119.7 . . ?
C00U C00B H00B 119.7 . . ?
C00U C00B C00F 120.58(15) . . ?
C00O C00C P001 117.06(11) . . ?
C00O C00C C00Q 118.81(15) . . ?
C00Q C00C P001 124.00(12) . . ?
C00E C00D H00D 120.4 . . ?
C00E C00D C00K 119.14(14) . . ?
C00K C00D H00D 120.4 . . ?
C00D C00E H00E 119.8 . . ?
C00D C00E C00N 120.31(15) . . ?
C00N C00E H00E 119.8 . . ?
C00B C00F P002 124.54(12) . . ?
C00B C00F C00S 119.07(14) . . ?
C00S C00F P002 116.38(12) . . ?
C00L C00G H00G 119.6 . . ?
C00Y C00G H00G 119.6 . . ?
C00Y C00G C00L 120.73(15) . . ?
C009 C00H H00H 119.2 . . ?
C00R C00H C009 121.67(14) . . ?
C00R C00H H00H 119.2 . . ?
C006 C00I H00I 118.8 . . ?
C00T C00I C006 122.31(14) . . ?
C00T C00I H00I 118.8 . . ?
C00M C00J P003 125.31(11) . . ?
C00M C00J C016 117.70(14) . . ?
C016 C00J P003 116.89(12) . . ?
C008 C00K H00K 119.4 . . ?
C00D C00K C008 121.25(14) . . ?
C00D C00K H00K 119.4 . . ?
C00G C00L P002 121.27(12) . . ?
C00G C00L C00P 118.51(14) . . ?
C00P C00L P002 118.90(12) . . ?
C00J C00M H00M 119.4 . . ?
C011 C00M C00J 121.17(14) . . ?
C011 C00M H00M 119.4 . . ?
C007 C00N H00N 119.1 . . ?
C00E C00N C007 121.86(15) . . ?
C00E C00N H00N 119.1 . . ?
C00C C00O H00O 119.7 . . ?
C018 C00O C00C 120.57(15) . . ?
C018 C00O H00O 119.7 . . ?
C00L C00P H00P 119.6 . . ?
C012 C00P C00L 120.77(16) . . ?
C012 C00P H00P 119.6 . . ?
C00C C00Q H00Q 119.8 . . ?
C01A C00Q C00C 120.45(15) . . ?
C01A C00Q H00Q 119.8 . . ?
C00H C00R H00R 120.5 . . ?
C00T C00R C00H 119.04(14) . . ?
C00T C00R H00R 120.5 . . ?
C00F C00S H00S 119.8 . . ?
C01B C00S C00F 120.36(15) . . ?
C01B C00S H00S 119.8 . . ?
C00I C00T H00T 119.9 . . ?
C00R C00T C00I 120.24(15) . . ?
C00R C00T H00T 119.9 . . ?
C00B C00U H00U 120.1 . . ?
C013 C00U C00B 119.72(15) . . ?
C013 C00U H00U 120.1 . . ?
N005 C00V H00V 108.7 . . ?
N005 C00V C01C 110.57(14) . . ?
N005 C00V C01H 109.56(14) . . ?
C01C C00V H00V 108.7 . . ?
C01H C00V H00V 108.7 . . ?
C01H C00V C01C 110.64(15) . . ?
C00A C00W H00W 119.6 . . ?
C010 C00W C00A 120.78(16) . . ?
C010 C00W H00W 119.6 . . ?
C00A C00X H00X 119.5 . . ?
C014 C00X C00A 120.94(16) . . ?
C014 C00X H00X 119.5 . . ?
C00G C00Y H00Y 120.0 . . ?
C00G C00Y C019 120.01(16) . . ?
C019 C00Y H00Y 120.0 . . ?
N004 C00Z H00Z 108.7 . . ?
N004 C00Z C01E 110.61(14) . . ?
N004 C00Z C01G 109.17(14) . . ?
C01E C00Z H00Z 108.7 . . ?
C01E C00Z C01G 110.96(15) . . ?
C01G C00Z H00Z 108.7 . . ?
C00W C010 H010 120.1 . . ?
C00W C010 C015 119.86(17) . . ?
C015 C010 H010 120.1 . . ?
C00M C011 H011 119.9 . . ?
C017 C011 C00M 120.26(16) . . ?
C017 C011 H011 119.9 . . ?
C00P C012 H012 120.0 . . ?
C00P C012 C019 120.08(16) . . ?
C019 C012 H012 120.0 . . ?
C00U C013 H013 119.7 . . ?
C00U C013 C01B 120.63(15) . . ?
C01B C013 H013 119.7 . . ?
C00X C014 H014 120.1 . . ?
C015 C014 C00X 119.74(16) . . ?
C015 C014 H014 120.1 . . ?
C010 C015 H015 120.0 . . ?
C014 C015 C010 120.07(17) . . ?
C014 C015 H015 120.0 . . ?
C00J C016 H016 119.5 . . ?
C01F C016 C00J 121.00(16) . . ?
C01F C016 H016 119.5 . . ?
C011 C017 H017 120.5 . . ?
C01F C017 C011 118.92(16) . . ?
C01F C017 H017 120.5 . . ?
C00O C018 H018 120.0 . . ?
C00O C018 C01D 119.99(16) . . ?
C01D C018 H018 120.0 . . ?
C00Y C019 C012 119.90(16) . . ?
C00Y C019 H019 120.1 . . ?
C012 C019 H019 120.1 . . ?
C00Q C01A H01A 119.9 . . ?
C01D C01A C00Q 120.20(16) . . ?
C01D C01A H01A 119.9 . . ?
C00S C01B H01B 120.2 . . ?
C013 C01B C00S 119.63(16) . . ?
C013 C01B H01B 120.2 . . ?
C00V C01C H01C 109.5 . . ?
C00V C01C H01D 109.5 . . ?
C00V C01C H01E 109.5 . . ?
H01C C01C H01D 109.5 . . ?
H01C C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
C018 C01D H01F 120.0 . . ?
C01A C01D C018 119.97(16) . . ?
C01A C01D H01F 120.0 . . ?
C00Z C01E H01G 109.5 . . ?
C00Z C01E H01H 109.5 . . ?
C00Z C01E H01I 109.5 . . ?
H01G C01E H01H 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C016 C01F H01J 119.5 . . ?
C017 C01F C016 120.94(16) . . ?
C017 C01F H01J 119.5 . . ?
C00Z C01G H01K 109.5 . . ?
C00Z C01G H01L 109.5 . . ?
C00Z C01G H01M 109.5 . . ?
H01K C01G H01L 109.5 . . ?
H01K C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?
C00V C01H H01N 109.5 . . ?
C00V C01H H01O 109.5 . . ?
C00V C01H H01P 109.5 . . ?
H01N C01H H01O 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?
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
P001 N004 1.5481(12) . ?
P001 C009 1.8061(15) . ?
P001 C00A 1.8213(15) . ?
P001 C00C 1.8233(16) . ?
P002 N005 1.5695(13) . ?
P002 C008 1.8252(15) . ?
P002 C00F 1.8261(15) . ?
P002 C00L 1.8118(16) . ?
P003 C006 1.8604(15) . ?
P003 C007 1.8679(15) . ?
P003 C00J 1.8436(15) . ?
N004 C00Z 1.472(2) . ?
N005 C00V 1.472(2) . ?
C006 C009 1.419(2) . ?
C006 C00I 1.403(2) . ?
C007 C008 1.409(2) . ?
C007 C00N 1.402(2) . ?
C008 C00K 1.403(2) . ?
C009 C00H 1.399(2) . ?
C00A C00W 1.388(2) . ?
C00A C00X 1.395(2) . ?
C00B H00B 0.9500 . ?
C00B C00F 1.394(2) . ?
C00B C00U 1.389(2) . ?
C00C C00O 1.393(2) . ?
C00C C00Q 1.398(2) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.380(2) . ?
C00D C00K 1.387(2) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.387(2) . ?
C00F C00S 1.396(2) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.398(2) . ?
C00G C00Y 1.384(2) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.381(2) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.388(2) . ?
C00J C00M 1.389(2) . ?
C00J C016 1.391(2) . ?
C00K H00K 0.9500 . ?
C00L C00P 1.400(2) . ?
C00M H00M 0.9500 . ?
C00M C011 1.388(2) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C018 1.384(2) . ?
C00P H00P 0.9500 . ?
C00P C012 1.377(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C01A 1.384(2) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.380(2) . ?
C00S H00S 0.9500 . ?
C00S C01B 1.392(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C013 1.382(2) . ?
C00V H00V 1.0000 . ?
C00V C01C 1.519(2) . ?
C00V C01H 1.516(2) . ?
C00W H00W 0.9500 . ?
C00W C010 1.387(2) . ?
C00X H00X 0.9500 . ?
C00X C014 1.385(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.385(2) . ?
C00Z H00Z 1.0000 . ?
C00Z C01E 1.521(2) . ?
C00Z C01G 1.522(2) . ?
C010 H010 0.9500 . ?
C010 C015 1.388(3) . ?
C011 H011 0.9500 . ?
C011 C017 1.386(2) . ?
C012 H012 0.9500 . ?
C012 C019 1.392(2) . ?
C013 H013 0.9500 . ?
C013 C01B 1.387(2) . ?
C014 H014 0.9500 . ?
C014 C015 1.383(3) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01F 1.383(2) . ?
C017 H017 0.9500 . ?
C017 C01F 1.373(2) . ?
C018 H018 0.9500 . ?
C018 C01D 1.389(2) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.381(2) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01D H01F 0.9500 . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01F H01J 0.9500 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01G H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01H H01P 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 N004 C00Z C01E -92.67(16) . . . . ?
P001 N004 C00Z C01G 144.96(13) . . . . ?
P001 C009 C00H C00R -174.91(13) . . . . ?
P001 C00A C00W C010 -169.94(13) . . . . ?
P001 C00A C00X C014 168.71(12) . . . . ?
P001 C00C C00O C018 -175.28(13) . . . . ?
P001 C00C C00Q C01A 174.56(13) . . . . ?
P002 N005 C00V C01C 131.58(13) . . . . ?
P002 N005 C00V C01H -106.23(16) . . . . ?
P002 C008 C00K C00D 175.13(12) . . . . ?
P002 C00F C00S C01B -178.68(13) . . . . ?
P002 C00L C00P C012 -168.10(12) . . . . ?
P003 C006 C009 P001 6.35(19) . . . . ?
P003 C006 C009 C00H -169.31(12) . . . . ?
P003 C006 C00I C00T 169.07(13) . . . . ?
P003 C007 C008 P002 13.36(18) . . . . ?
P003 C007 C008 C00K -171.22(11) . . . . ?
P003 C007 C00N C00E 172.29(12) . . . . ?
P003 C00J C00M C011 175.82(12) . . . . ?
P003 C00J C016 C01F -176.27(14) . . . . ?
N004 P001 C009 C006 13.22(15) . . . . ?
N004 P001 C009 C00H -170.98(12) . . . . ?
N004 P001 C00A C00W 89.52(14) . . . . ?
N004 P001 C00A C00X -78.85(14) . . . . ?
N004 P001 C00C C00O -16.29(15) . . . . ?
N004 P001 C00C C00Q 167.87(12) . . . . ?
N005 P002 C008 C007 -177.46(12) . . . . ?
N005 P002 C008 C00K 6.87(13) . . . . ?
N005 P002 C00F C00B 149.71(13) . . . . ?
N005 P002 C00F C00S -31.15(15) . . . . ?
N005 P002 C00L C00G -83.97(13) . . . . ?
N005 P002 C00L C00P 82.72(13) . . . . ?
C006 P003 C007 C008 -111.43(12) . . . . ?
C006 P003 C007 C00N 75.52(13) . . . . ?
C006 P003 C00J C00M 15.05(15) . . . . ?
C006 P003 C00J C016 -168.74(12) . . . . ?
C006 C009 C00H C00R 1.0(2) . . . . ?
C006 C00I C00T C00R -0.1(2) . . . . ?
C007 P003 C006 C009 171.23(12) . . . . ?
C007 P003 C006 C00I 2.55(14) . . . . ?
C007 P003 C00J C00M 118.84(14) . . . . ?
C007 P003 C00J C016 -64.94(13) . . . . ?
C007 C008 C00K C00D -0.8(2) . . . . ?
C008 P002 N005 C00V 171.83(11) . . . . ?
C008 P002 C00F C00B -93.17(14) . . . . ?
C008 P002 C00F C00S 85.97(13) . . . . ?
C008 P002 C00L C00G 156.67(12) . . . . ?
C008 P002 C00L C00P -36.64(14) . . . . ?
C008 C007 C00N C00E -1.0(2) . . . . ?
C009 P001 N004 C00Z 172.40(12) . . . . ?
C009 P001 C00A C00W -31.06(15) . . . . ?
C009 P001 C00A C00X 160.56(12) . . . . ?
C009 P001 C00C C00O 102.26(13) . . . . ?
C009 P001 C00C C00Q -73.58(14) . . . . ?
C009 C006 C00I C00T -0.2(2) . . . . ?
C009 C00H C00R C00T -1.3(2) . . . . ?
C00A P001 N004 C00Z 51.58(15) . . . . ?
C00A P001 C009 C006 138.84(13) . . . . ?
C00A P001 C009 C00H -45.36(14) . . . . ?
C00A P001 C00C C00O -144.14(12) . . . . ?
C00A P001 C00C C00Q 40.03(15) . . . . ?
C00A C00W C010 C015 2.0(3) . . . . ?
C00A C00X C014 C015 1.4(2) . . . . ?
C00B C00F C00S C01B 0.5(2) . . . . ?
C00B C00U C013 C01B 0.4(3) . . . . ?
C00C P001 N004 C00Z -70.10(14) . . . . ?
C00C P001 C009 C006 -110.34(13) . . . . ?
C00C P001 C009 C00H 65.46(13) . . . . ?
C00C P001 C00A C00W -142.98(13) . . . . ?
C00C P001 C00A C00X 48.64(14) . . . . ?
C00C C00O C018 C01D 0.3(3) . . . . ?
C00C C00Q C01A C01D 0.6(3) . . . . ?
C00D C00E C00N C007 -1.3(2) . . . . ?
C00E C00D C00K C008 -1.4(2) . . . . ?
C00F P002 N005 C00V -71.78(13) . . . . ?
C00F P002 C008 C007 60.31(14) . . . . ?
C00F P002 C008 C00K -115.35(11) . . . . ?
C00F P002 C00L C00G 42.12(14) . . . . ?
C00F P002 C00L C00P -151.19(12) . . . . ?
C00F C00B C00U C013 -0.6(2) . . . . ?
C00F C00S C01B C013 -0.8(3) . . . . ?
C00G C00L C00P C012 -1.0(2) . . . . ?
C00G C00Y C019 C012 -0.3(3) . . . . ?
C00H C00R C00T C00I 0.8(2) . . . . ?
C00I C006 C009 P001 175.38(11) . . . . ?
C00I C006 C009 C00H -0.3(2) . . . . ?
C00J P003 C006 C009 -88.37(13) . . . . ?
C00J P003 C006 C00I 102.96(13) . . . . ?
C00J P003 C007 C008 140.64(12) . . . . ?
C00J P003 C007 C00N -32.40(13) . . . . ?
C00J C00M C011 C017 -0.1(2) . . . . ?
C00J C016 C01F C017 0.3(3) . . . . ?
C00K C00D C00E C00N 2.5(2) . . . . ?
C00L P002 N005 C00V 49.97(14) . . . . ?
C00L P002 C008 C007 -55.01(14) . . . . ?
C00L P002 C008 C00K 129.32(11) . . . . ?
C00L P002 C00F C00B 25.11(15) . . . . ?
C00L P002 C00F C00S -155.74(12) . . . . ?
C00L C00G C00Y C019 0.4(2) . . . . ?
C00L C00P C012 C019 1.1(2) . . . . ?
C00M C00J C016 C01F 0.2(2) . . . . ?
C00M C011 C017 C01F 0.6(3) . . . . ?
C00N C007 C008 P002 -173.39(11) . . . . ?
C00N C007 C008 C00K 2.0(2) . . . . ?
C00O C00C C00Q C01A -1.2(2) . . . . ?
C00O C018 C01D C01A -0.9(3) . . . . ?
C00P C012 C019 C00Y -0.4(2) . . . . ?
C00Q C00C C00O C018 0.8(2) . . . . ?
C00Q C01A C01D C018 0.5(3) . . . . ?
C00U C00B C00F P002 179.30(12) . . . . ?
C00U C00B C00F C00S 0.2(2) . . . . ?
C00U C013 C01B C00S 0.3(3) . . . . ?
C00W C00A C00X C014 -0.1(2) . . . . ?
C00W C010 C015 C014 -0.7(3) . . . . ?
C00X C00A C00W C010 -1.6(2) . . . . ?
C00X C014 C015 C010 -1.0(3) . . . . ?
C00Y C00G C00L P002 167.04(12) . . . . ?
C00Y C00G C00L C00P 0.3(2) . . . . ?
C011 C017 C01F C016 -0.7(3) . . . . ?
C016 C00J C00M C011 -0.4(2) . . . . ?
