#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:54:36 +0200 (lun 05 de abr de 2021) $
#$Revision: 263778 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/68/7706825.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_7706825
loop_
_publ_author_name
'Blann, Kevin'
'Bollmann, Annette'
'Brown, Gavin M.'
'Dixon, John T.'
'Elsegood, Mark R. J.'
'Raw, Christopher R.'
'Smith, Martin B.'
'Tenza, Kenny'
'Willemse, J. Alexander'
'Zweni, Pumza'
_publ_section_title
;
 Ethylene oligomerisation chromium catalysts with unsymmetrical PCNP
 ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4345
_journal_page_last               4354
_journal_paper_doi               10.1039/d1dt00287b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C38 H27 Cr N O4 P2'
_chemical_formula_sum            'C38 H27 Cr N O4 P2'
_chemical_formula_weight         675.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0381(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1106(4)
_cell_length_b                   19.6906(6)
_cell_length_c                   13.9703(4)
_cell_measurement_reflns_used    17175
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.29
_cell_volume                     3269.80(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         1.810
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G. M., (2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/dichloromethane'
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0306
_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)+(0.0449P)²+1.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8718
_reflns_number_total             9988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00287b1.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7706823--7706826.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706825
_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_min   0.726
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cr1 Cr 0.45308(2) 0.40280(2) 0.71002(2) 0.01787(5) Uani 1 1 d . . . . .
P1 P 0.59050(2) 0.32775(2) 0.67537(2) 0.01754(6) Uani 1 1 d . . . . .
P2 P 0.60919(2) 0.39913(2) 0.83839(2) 0.01687(6) Uani 1 1 d . . . . .
N1 N 0.69081(7) 0.35315(5) 0.77373(6) 0.01818(17) Uani 1 1 d . . . . .
C1 C 0.37771(10) 0.33380(6) 0.76582(9) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.32809(9) 0.29412(5) 0.79984(8) 0.0382(2) Uani 1 1 d . . . . .
C2 C 0.52457(9) 0.47576(6) 0.65895(9) 0.0230(2) Uani 1 1 d . . . . .
O2 O 0.56699(8) 0.52111(5) 0.62933(8) 0.0344(2) Uani 1 1 d . . . . .
C3 C 0.35088(11) 0.39471(7) 0.59200(10) 0.0294(3) Uani 1 1 d . . . . .
O3 O 0.28784(10) 0.39047(7) 0.51962(8) 0.0520(3) Uani 1 1 d . . . . .
C4 C 0.36308(10) 0.46419(6) 0.76115(9) 0.0248(2) Uani 1 1 d . . . . .
O4 O 0.30528(8) 0.50197(5) 0.79120(8) 0.0384(2) Uani 1 1 d . . . . .
C5 C 0.81041(9) 0.34199(6) 0.79509(8) 0.0201(2) Uani 1 1 d . . . . .
C6 C 0.85672(11) 0.29434(7) 0.86282(9) 0.0272(2) Uani 1 1 d . . . . .
H6 H 0.809827 0.269669 0.897733 0.033 Uiso 1 1 calc R U . . .
C7 C 0.97410(12) 0.28181(8) 0.88086(10) 0.0346(3) Uani 1 1 d . . . . .
H7 H 1.005616 0.249175 0.928391 0.042 Uiso 1 1 calc R U . . .
C8 C 1.04176(11) 0.31617(8) 0.83058(10) 0.0337(3) Uani 1 1 d . . . . .
H8 H 1.119875 0.306065 0.841711 0.040 Uiso 1 1 calc R U . . .
C9 C 0.99784(10) 0.36681(7) 0.76186(9) 0.0276(2) Uani 1 1 d . . . . .
C10 C 1.06750(12) 0.40348(8) 0.70856(12) 0.0384(3) Uani 1 1 d . . . . .
H10 H 1.145748 0.393813 0.719040 0.046 Uiso 1 1 calc R U . . .
C11 C 1.02394(13) 0.45216(8) 0.64284(13) 0.0425(4) Uani 1 1 d . . . . .
H11 H 1.071349 0.475150 0.606580 0.051 Uiso 1 1 calc R U . . .
C12 C 0.90879(12) 0.46847(7) 0.62854(11) 0.0345(3) Uani 1 1 d . . . . .
H12 H 0.879209 0.503262 0.583813 0.041 Uiso 1 1 calc R U . . .
C13 C 0.83892(10) 0.43442(6) 0.67879(9) 0.0246(2) Uani 1 1 d . . . . .
H13 H 0.761598 0.446438 0.669036 0.030 Uiso 1 1 calc R U . . .
C14 C 0.88031(9) 0.38165(6) 0.74497(8) 0.0214(2) Uani 1 1 d . . . . .
C15 C 0.56688(10) 0.23657(6) 0.68464(8) 0.0228(2) Uani 1 1 d . . . . .
C16 C 0.45985(11) 0.21239(7) 0.64329(10) 0.0296(2) Uani 1 1 d . . . . .
H16 H 0.404272 0.242964 0.611019 0.036 Uiso 1 1 calc R U . . .
C17 C 0.43419(13) 0.14375(8) 0.64909(11) 0.0386(3) Uani 1 1 d . . . . .
H17 H 0.361451 0.127653 0.620314 0.046 Uiso 1 1 calc R U . . .
C18 C 0.51440(16) 0.09887(7) 0.69670(12) 0.0421(4) Uani 1 1 d . . . . .
H18 H 0.496317 0.052188 0.701343 0.051 Uiso 1 1 calc R U . . .
C19 C 0.62070(15) 0.12206(7) 0.73741(12) 0.0397(3) Uani 1 1 d . . . . .
H19 H 0.675688 0.091235 0.769926 0.048 Uiso 1 1 calc R U . . .
C20 C 0.64745(12) 0.19034(6) 0.73095(10) 0.0305(3) Uani 1 1 d . . . . .
H20 H 0.721095 0.205750 0.758212 0.037 Uiso 1 1 calc R U . . .
C21 C 0.65684(9) 0.33166(6) 0.56946(8) 0.0196(2) Uani 1 1 d . . . . .
C22 C 0.61953(11) 0.37890(6) 0.49617(9) 0.0271(2) Uani 1 1 d . . . . .
H22 H 0.557638 0.407600 0.500568 0.033 Uiso 1 1 calc R U . . .
C23 C 0.67258(14) 0.38418(8) 0.41664(10) 0.0371(3) Uani 1 1 d . . . . .
H23 H 0.647025 0.416680 0.367080 0.045 Uiso 1 1 calc R U . . .
C24 C 0.76239(13) 0.34239(8) 0.40921(10) 0.0380(3) Uani 1 1 d . . . . .
H24 H 0.798975 0.346534 0.355107 0.046 Uiso 1 1 calc R U . . .
C25 C 0.79882(12) 0.29443(7) 0.48099(10) 0.0327(3) Uani 1 1 d . . . . .
H25 H 0.860024 0.265405 0.475689 0.039 Uiso 1 1 calc R U . . .
C26 C 0.74632(10) 0.28870(6) 0.56031(9) 0.0251(2) Uani 1 1 d . . . . .
H26 H 0.771169 0.255393 0.608867 0.030 Uiso 1 1 calc R U . . .
C27 C 0.68453(9) 0.47549(6) 0.88662(8) 0.0203(2) Uani 1 1 d . . . . .
C28 C 0.79455(10) 0.47403(6) 0.94101(9) 0.0260(2) Uani 1 1 d . . . . .
H28 H 0.835910 0.432747 0.947861 0.031 Uiso 1 1 calc R U . . .
C29 C 0.84307(11) 0.53299(7) 0.98489(10) 0.0334(3) Uani 1 1 d . . . . .
H29 H 0.917833 0.531978 1.021281 0.040 Uiso 1 1 calc R U . . .
C30 C 0.78283(13) 0.59329(7) 0.97579(12) 0.0391(3) Uani 1 1 d . . . . .
H30 H 0.816537 0.633455 1.005822 0.047 Uiso 1 1 calc R U . . .
C31 C 0.67413(13) 0.59516(7) 0.92327(12) 0.0386(3) Uani 1 1 d . . . . .
H31 H 0.632726 0.636413 0.917855 0.046 Uiso 1 1 calc R U . . .
C32 C 0.62513(11) 0.53647(6) 0.87816(10) 0.0285(2) Uani 1 1 d . . . . .
H32 H 0.550603 0.538051 0.841328 0.034 Uiso 1 1 calc R U . . .
C33 C 0.61011(9) 0.35091(6) 0.95036(8) 0.0203(2) Uani 1 1 d . . . . .
C34 C 0.61895(11) 0.38294(7) 1.04045(9) 0.0272(2) Uani 1 1 d . . . . .
H34 H 0.626290 0.430931 1.044945 0.033 Uiso 1 1 calc R U . . .
C35 C 0.61704(13) 0.34455(8) 1.12406(10) 0.0358(3) Uani 1 1 d . . . . .
H35 H 0.622843 0.366620 1.185295 0.043 Uiso 1 1 calc R U . . .
C36 C 0.60680(12) 0.27492(8) 1.11857(10) 0.0350(3) Uani 1 1 d . . . . .
H36 H 0.606815 0.249127 1.176037 0.042 Uiso 1 1 calc R U . . .
C37 C 0.59645(12) 0.24241(7) 1.02914(10) 0.0329(3) Uani 1 1 d . . . . .
H37 H 0.589083 0.194413 1.025198 0.039 Uiso 1 1 calc R U . . .
C38 C 0.59691(11) 0.28041(6) 0.94537(9) 0.0275(2) Uani 1 1 d . . . . .
H38 H 0.588160 0.258200 0.884016 0.033 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'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 '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
C4 Cr1 C3 93.23(6) . . ?
C4 Cr1 C2 89.74(5) . . ?
C3 Cr1 C2 90.32(5) . . ?
C4 Cr1 C1 86.78(5) . . ?
C3 Cr1 C1 90.69(5) . . ?
C2 Cr1 C1 176.43(5) . . ?
C4 Cr1 P1 168.69(4) . . ?
C3 Cr1 P1 98.07(4) . . ?
C2 Cr1 P1 90.38(4) . . ?
C1 Cr1 P1 92.87(4) . . ?
C4 Cr1 P2 99.93(4) . . ?
C3 Cr1 P2 166.60(4) . . ?
C2 Cr1 P2 87.23(4) . . ?
C1 Cr1 P2 92.57(4) . . ?
P1 Cr1 P2 68.787(11) . . ?
N1 P1 C21 106.43(5) . . ?
N1 P1 C15 108.94(5) . . ?
C21 P1 C15 101.49(5) . . ?
N1 P1 Cr1 94.14(3) . . ?
C21 P1 Cr1 125.73(4) . . ?
C15 P1 Cr1 118.55(4) . . ?
N1 P2 C27 109.38(5) . . ?
N1 P2 C33 105.44(5) . . ?
C27 P2 C33 101.06(5) . . ?
N1 P2 Cr1 94.30(3) . . ?
C27 P2 Cr1 122.09(4) . . ?
C33 P2 Cr1 122.85(4) . . ?
C5 N1 P2 128.96(7) . . ?
C5 N1 P1 130.43(7) . . ?
P2 N1 P1 100.56(5) . . ?
O1 C1 Cr1 176.78(11) . . ?
O2 C2 Cr1 178.39(11) . . ?
O3 C3 Cr1 179.26(14) . . ?
O4 C4 Cr1 178.49(11) . . ?
C6 C5 C14 120.57(10) . . ?
C6 C5 N1 120.61(11) . . ?
C14 C5 N1 118.82(10) . . ?
C5 C6 C7 120.32(12) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.36(12) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.09(11) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 121.91(12) . . ?
C8 C9 C14 119.31(12) . . ?
C10 C9 C14 118.78(13) . . ?
C11 C10 C9 121.17(13) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.11(13) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.46(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.05(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 118.35(11) . . ?
C13 C14 C5 123.46(10) . . ?
C9 C14 C5 118.19(11) . . ?
C16 C15 C20 118.61(11) . . ?
C16 C15 P1 116.81(9) . . ?
C20 C15 P1 124.57(9) . . ?
C17 C16 C15 120.41(13) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.22(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.94(13) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.23(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.58(13) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C26 118.96(11) . . ?
C22 C21 P1 119.70(9) . . ?
C26 C21 P1 121.33(9) . . ?
C23 C22 C21 120.20(12) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.39(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.78(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.22(12) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.42(11) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 119.03(11) . . ?
C32 C27 P2 117.81(9) . . ?
C28 C27 P2 122.74(9) . . ?
C29 C28 C27 119.98(12) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.29(12) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.22(12) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.93(13) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.54(12) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 118.88(11) . . ?
C34 C33 P2 121.64(9) . . ?
C38 C33 P2 119.43(9) . . ?
C33 C34 C35 120.01(12) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.56(13) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.05(12) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 119.70(13) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 120.77(12) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
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
Cr1 C4 1.8594(12) . ?
Cr1 C3 1.8694(13) . ?
Cr1 C2 1.8865(12) . ?
Cr1 C1 1.8867(12) . ?
Cr1 P1 2.3445(3) . ?
Cr1 P2 2.3447(3) . ?
P1 N1 1.7248(9) . ?
P1 C21 1.8154(11) . ?
P1 C15 1.8265(12) . ?
P2 N1 1.7189(9) . ?
P2 C27 1.8198(11) . ?
P2 C33 1.8280(11) . ?
N1 C5 1.4387(13) . ?
C1 O1 1.1430(15) . ?
C2 O2 1.1463(15) . ?
C3 O3 1.1474(16) . ?
C4 O4 1.1543(15) . ?
C5 C6 1.3736(16) . ?
C5 C14 1.4296(16) . ?
C6 C7 1.4170(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 C14 1.4277(15) . ?
C10 C11 1.362(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3733(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.4172(17) . ?
C13 H13 0.9500 . ?
C15 C16 1.3978(17) . ?
C15 C20 1.3992(17) . ?
C16 C17 1.3926(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3899(18) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3932(16) . ?
C21 C26 1.3998(16) . ?
C22 C23 1.3897(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3838(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.3931(16) . ?
C27 C28 1.4021(16) . ?
C28 C29 1.3896(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.3935(18) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.3936(16) . ?
C33 C38 1.3975(16) . ?
C34 C35 1.3952(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3898(17) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 O2 0.95 2.55 3.2458(16) 130.4 3_666 yes
C34 H34 O4 0.95 2.64 3.2682(17) 124.5 3_667 yes
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
C27 P2 N1 C5 38.67(11) . . . . ?
C33 P2 N1 C5 -69.28(10) . . . . ?
Cr1 P2 N1 C5 164.91(9) . . . . ?
C27 P2 N1 P1 -139.05(5) . . . . ?
C33 P2 N1 P1 113.00(5) . . . . ?
Cr1 P2 N1 P1 -12.81(4) . . . . ?
C21 P1 N1 C5 -35.68(11) . . . . ?
C15 P1 N1 C5 73.03(11) . . . . ?
Cr1 P1 N1 C5 -164.87(9) . . . . ?
C21 P1 N1 P2 141.99(5) . . . . ?
C15 P1 N1 P2 -109.30(5) . . . . ?
Cr1 P1 N1 P2 12.81(4) . . . . ?
P2 N1 C5 C6 79.46(14) . . . . ?
P1 N1 C5 C6 -103.49(12) . . . . ?
P2 N1 C5 C14 -100.20(11) . . . . ?
P1 N1 C5 C14 76.85(13) . . . . ?
C14 C5 C6 C7 -2.73(18) . . . . ?
N1 C5 C6 C7 177.62(11) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 2.3(2) . . . . ?
C7 C8 C9 C10 179.89(13) . . . . ?
C7 C8 C9 C14 -0.30(19) . . . . ?
C8 C9 C10 C11 -179.86(14) . . . . ?
C14 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 1.8(2) . . . . ?
C10 C11 C12 C13 -1.6(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C9 3.00(17) . . . . ?
C12 C13 C14 C5 -176.39(11) . . . . ?
C8 C9 C14 C13 177.48(11) . . . . ?
C10 C9 C14 C13 -2.70(16) . . . . ?
C8 C9 C14 C5 -3.09(16) . . . . ?
C10 C9 C14 C5 176.72(11) . . . . ?
C6 C5 C14 C13 -176.00(11) . . . . ?
N1 C5 C14 C13 3.66(16) . . . . ?
C6 C5 C14 C9 4.61(16) . . . . ?
N1 C5 C14 C9 -175.73(10) . . . . ?
N1 P1 C15 C16 150.90(9) . . . . ?
C21 P1 C15 C16 -97.08(10) . . . . ?
Cr1 P1 C15 C16 45.02(11) . . . . ?
N1 P1 C15 C20 -28.21(12) . . . . ?
C21 P1 C15 C20 83.81(11) . . . . ?
Cr1 P1 C15 C20 -134.09(10) . . . . ?
C20 C15 C16 C17 0.58(19) . . . . ?
P1 C15 C16 C17 -178.58(11) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C15 1.0(2) . . . . ?
C16 C15 C20 C19 -1.4(2) . . . . ?
P1 C15 C20 C19 177.74(11) . . . . ?
N1 P1 C21 C22 -113.45(10) . . . . ?
C15 P1 C21 C22 132.64(10) . . . . ?
Cr1 P1 C21 C22 -5.69(12) . . . . ?
N1 P1 C21 C26 65.58(10) . . . . ?
C15 P1 C21 C26 -48.32(11) . . . . ?
Cr1 P1 C21 C26 173.34(8) . . . . ?
C26 C21 C22 C23 -1.61(19) . . . . ?
P1 C21 C22 C23 177.45(11) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C24 C25 C26 C21 -0.7(2) . . . . ?
C22 C21 C26 C25 1.78(18) . . . . ?
P1 C21 C26 C25 -177.27(10) . . . . ?
N1 P2 C27 C32 135.40(9) . . . . ?
C33 P2 C27 C32 -113.72(10) . . . . ?
Cr1 P2 C27 C32 27.08(11) . . . . ?
N1 P2 C27 C28 -52.07(11) . . . . ?
C33 P2 C27 C28 58.81(11) . . . . ?
Cr1 P2 C27 C28 -160.38(8) . . . . ?
C32 C27 C28 C29 -0.48(18) . . . . ?
P2 C27 C28 C29 -172.93(10) . . . . ?
C27 C28 C29 C30 0.5(2) . . . . ?
C28 C29 C30 C31 0.2(2) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C28 C27 C32 C31 -0.2(2) . . . . ?
P2 C27 C32 C31 172.65(12) . . . . ?
C30 C31 C32 C27 0.8(2) . . . . ?
N1 P2 C33 C34 139.17(10) . . . . ?
C27 P2 C33 C34 25.29(11) . . . . ?
Cr1 P2 C33 C34 -115.12(9) . . . . ?
N1 P2 C33 C38 -43.56(10) . . . . ?
C27 P2 C33 C38 -157.43(10) . . . . ?
Cr1 P2 C33 C38 62.16(10) . . . . ?
C38 C33 C34 C35 1.39(19) . . . . ?
P2 C33 C34 C35 178.68(10) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C34 C35 C36 C37 -1.0(2) . . . . ?
C35 C36 C37 C38 0.2(2) . . . . ?
C36 C37 C38 C33 1.4(2) . . . . ?
C34 C33 C38 C37 -2.19(18) . . . . ?
P2 C33 C38 C37 -179.54(10) . . . . ?
