#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:54:36 +0200 (lun 05 de abr de 2021) $
#$Revision: 263778 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/68/7706824.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_7706824
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         'C39 H29 Cr N O4 P2'
_chemical_formula_sum            'C39 H29 Cr N O4 P2'
_chemical_formula_weight         689.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 96.9792(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7979(8)
_cell_length_b                   17.5266(6)
_cell_length_c                   16.9095(6)
_cell_measurement_reflns_used    15765
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.33
_cell_volume                     6706.5(4)
_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 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78337
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         0.900
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G. M., (2007)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2848
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/dichloromethane'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         20341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+1.7653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14757
_reflns_number_total             20341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00287b1.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7706823--7706826.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706824
_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   0.806
_shelx_estimated_absorpt_t_max   0.902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.06883(2) 0.60976(2) 0.14195(2) 0.02106(6) Uani 1 1 d . . . . .
P1 P 0.09552(2) 0.63503(2) 0.27755(2) 0.02188(8) Uani 1 1 d . . . . .
P2 P -0.01199(2) 0.68641(2) 0.16440(2) 0.02015(8) Uani 1 1 d . . . . .
C1 C 0.10777(7) 0.69548(9) 0.10383(9) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.13092(6) 0.74464(7) 0.07540(8) 0.0374(3) Uani 1 1 d . . . . .
C2 C 0.02807(7) 0.52424(9) 0.17555(9) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.00278(6) 0.47310(7) 0.19641(7) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.13529(8) 0.55130(10) 0.13103(10) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.17628(6) 0.51456(8) 0.12283(9) 0.0451(3) Uani 1 1 d . . . . .
C4 C 0.03842(8) 0.59257(9) 0.03666(10) 0.0279(3) Uani 1 1 d . . . . .
O4 O 0.02123(6) 0.58280(8) -0.02927(7) 0.0421(3) Uani 1 1 d . . . . .
C5 C 0.02471(7) 0.64404(9) 0.31781(9) 0.0229(3) Uani 1 1 d . . . . .
H5A H 0.006715 0.593021 0.322003 0.027 Uiso 1 1 calc R U . . .
H5B H 0.031057 0.666835 0.371737 0.027 Uiso 1 1 calc R U . . .
N1 N -0.01485(6) 0.69273(7) 0.26463(7) 0.0214(3) Uani 1 1 d . . . . .
C6 C -0.06212(7) 0.72631(9) 0.30166(9) 0.0229(3) Uani 1 1 d . . . . .
C7 C -0.05768(8) 0.80094(9) 0.32657(10) 0.0289(3) Uani 1 1 d . . . . .
H7 H -0.024250 0.830359 0.317018 0.035 Uiso 1 1 calc R U . . .
C8 C -0.10231(9) 0.83432(10) 0.36620(11) 0.0352(4) Uani 1 1 d . . . . .
H8 H -0.098582 0.885859 0.383464 0.042 Uiso 1 1 calc R U . . .
C9 C -0.15052(8) 0.79316(11) 0.37979(11) 0.0345(4) Uani 1 1 d . . . . .
H9 H -0.180237 0.816257 0.406569 0.041 Uiso 1 1 calc R U . . .
C10 C -0.15714(7) 0.71595(10) 0.35447(10) 0.0285(3) Uani 1 1 d . . . . .
C11 C -0.20801(8) 0.67282(12) 0.36584(11) 0.0370(4) Uani 1 1 d . . . . .
H11 H -0.238320 0.695384 0.391920 0.044 Uiso 1 1 calc R U . . .
C12 C -0.21395(8) 0.59918(11) 0.33972(12) 0.0383(4) Uani 1 1 d . . . . .
H12 H -0.248821 0.571432 0.346314 0.046 Uiso 1 1 calc R U . . .
C13 C -0.16874(8) 0.56423(10) 0.30315(11) 0.0320(4) Uani 1 1 d . . . . .
H13 H -0.172904 0.512613 0.286238 0.038 Uiso 1 1 calc R U . . .
C14 C -0.11883(7) 0.60389(9) 0.29171(10) 0.0255(3) Uani 1 1 d . . . . .
H14 H -0.088435 0.579385 0.267418 0.031 Uiso 1 1 calc R U . . .
C15 C -0.11193(7) 0.68141(9) 0.31578(9) 0.0232(3) Uani 1 1 d . . . . .
C16 C 0.13012(7) 0.56296(10) 0.34657(10) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.14085(8) 0.48993(10) 0.31970(12) 0.0352(4) Uani 1 1 d . . . . .
H17 H 0.133076 0.478417 0.264520 0.042 Uiso 1 1 calc R U . . .
C18 C 0.16286(9) 0.43370(12) 0.37308(14) 0.0466(5) Uani 1 1 d . . . . .
H18 H 0.170322 0.383991 0.354258 0.056 Uiso 1 1 calc R U . . .
C19 C 0.17390(9) 0.44976(13) 0.45321(14) 0.0518(6) Uani 1 1 d . . . . .
H19 H 0.188668 0.411057 0.489637 0.062 Uiso 1 1 calc R U . . .
C20 C 0.16356(9) 0.52185(14) 0.48052(12) 0.0470(5) Uani 1 1 d . . . . .
H20 H 0.171357 0.532714 0.535842 0.056 Uiso 1 1 calc R U . . .
C21 C 0.14178(8) 0.57906(12) 0.42783(10) 0.0362(4) Uani 1 1 d . . . . .
H21 H 0.134876 0.628783 0.447058 0.043 Uiso 1 1 calc R U . . .
C22 C 0.13431(7) 0.72419(9) 0.30677(9) 0.0252(3) Uani 1 1 d . . . . .
C23 C 0.18229(8) 0.74355(10) 0.26708(10) 0.0301(4) Uani 1 1 d . . . . .
H23 H 0.195786 0.708672 0.230261 0.036 Uiso 1 1 calc R U . . .
C24 C 0.21057(9) 0.81324(11) 0.28077(12) 0.0389(4) Uani 1 1 d . . . . .
H24 H 0.243333 0.825774 0.253503 0.047 Uiso 1 1 calc R U . . .
C25 C 0.19109(10) 0.86458(11) 0.33417(12) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.209987 0.912688 0.342797 0.052 Uiso 1 1 calc R U . . .
C26 C 0.14426(9) 0.84571(12) 0.37471(12) 0.0431(5) Uani 1 1 d . . . . .
H26 H 0.131209 0.880638 0.411834 0.052 Uiso 1 1 calc R U . . .
C27 C 0.11597(8) 0.77565(11) 0.36150(11) 0.0347(4) Uani 1 1 d . . . . .
H27 H 0.083918 0.762870 0.390040 0.042 Uiso 1 1 calc R U . . .
C28 C -0.00564(7) 0.78442(9) 0.13019(9) 0.0237(3) Uani 1 1 d . . . . .
C29 C 0.03181(8) 0.83473(9) 0.17534(10) 0.0280(3) Uani 1 1 d . . . . .
H29 H 0.048508 0.820673 0.227520 0.034 Uiso 1 1 calc R U . . .
C30 C 0.04505(9) 0.90536(10) 0.14484(11) 0.0362(4) Uani 1 1 d . . . . .
H30 H 0.070413 0.939596 0.176279 0.043 Uiso 1 1 calc R U . . .
C31 C 0.02139(10) 0.92573(10) 0.06904(12) 0.0419(5) Uani 1 1 d . . . . .
H31 H 0.031103 0.973633 0.047773 0.050 Uiso 1 1 calc R U . . .
C32 C -0.01646(9) 0.87665(10) 0.02377(11) 0.0385(4) Uani 1 1 d . . . . .
H32 H -0.033459 0.891524 -0.028020 0.046 Uiso 1 1 calc R U . . .
C33 C -0.02982(8) 0.80565(9) 0.05358(10) 0.0292(4) Uani 1 1 d . . . . .
H33 H -0.055311 0.771713 0.021916 0.035 Uiso 1 1 calc R U . . .
C34 C -0.08719(7) 0.66234(9) 0.12089(9) 0.0248(3) Uani 1 1 d . . . . .
C35 C -0.13308(8) 0.71441(11) 0.12641(10) 0.0320(4) Uani 1 1 d . . . . .
H35 H -0.124528 0.763483 0.148744 0.038 Uiso 1 1 calc R U . . .
C36 C -0.19107(9) 0.69462(13) 0.09936(12) 0.0421(5) Uani 1 1 d . . . . .
H36 H -0.222042 0.730124 0.103472 0.050 Uiso 1 1 calc R U . . .
C37 C -0.20385(9) 0.62350(13) 0.06652(12) 0.0445(5) Uani 1 1 d . . . . .
H37 H -0.243594 0.609938 0.048637 0.053 Uiso 1 1 calc R U . . .
C38 C -0.15903(9) 0.57235(12) 0.05971(11) 0.0397(4) Uani 1 1 d . . . . .
H38 H -0.167959 0.523737 0.036473 0.048 Uiso 1 1 calc R U . . .
C39 C -0.10063(8) 0.59115(10) 0.08659(10) 0.0293(4) Uani 1 1 d . . . . .
H39 H -0.069946 0.555455 0.081533 0.035 Uiso 1 1 calc R U . . .
Cr2 Cr 0.44780(2) 0.36878(2) 0.87210(2) 0.02488(6) Uani 1 1 d . . . . .
P3 P 0.41602(2) 0.34538(2) 0.73784(2) 0.02264(9) Uani 1 1 d . . . . .
P4 P 0.52951(2) 0.29864(2) 0.84127(2) 0.02127(8) Uani 1 1 d . . . . .
C40 C 0.48259(8) 0.45872(10) 0.83918(9) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.50436(7) 0.51401(7) 0.82028(8) 0.0412(3) Uani 1 1 d . . . . .
C41 C 0.41334(9) 0.27918(11) 0.90921(11) 0.0356(4) Uani 1 1 d . . . . .
O6 O 0.39201(7) 0.22764(9) 0.93600(9) 0.0540(4) Uani 1 1 d . . . . .
C42 C 0.38118(9) 0.42193(11) 0.89328(11) 0.0365(4) Uani 1 1 d . . . . .
O7 O 0.34070(7) 0.45554(9) 0.90948(10) 0.0569(4) Uani 1 1 d . . . . .
C43 C 0.48251(9) 0.38640(11) 0.97533(11) 0.0377(4) Uani 1 1 d . . . . .
O8 O 0.50276(8) 0.39879(10) 1.03939(8) 0.0626(5) Uani 1 1 d . . . . .
C44 C 0.48425(7) 0.34002(9) 0.69025(9) 0.0236(3) Uani 1 1 d . . . . .
H44A H 0.475820 0.316012 0.637084 0.028 Uiso 1 1 calc R U . . .
H44B H 0.499638 0.392057 0.683056 0.028 Uiso 1 1 calc R U . . .
C45 C 0.57680(7) 0.26908(9) 0.69951(9) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.52851(6) 0.29496(7) 0.74012(7) 0.0218(3) Uani 1 1 d . . . . .
C46 C 0.57894(8) 0.19445(9) 0.67580(9) 0.0274(3) Uani 1 1 d . . . . .
H46 H 0.550276 0.159298 0.690003 0.033 Uiso 1 1 calc R U . . .
C47 C 0.62339(8) 0.16926(10) 0.63040(10) 0.0324(4) Uani 1 1 d . . . . .
H47 H 0.624699 0.117244 0.614905 0.039 Uiso 1 1 calc R U . . .
C48 C 0.66419(8) 0.21907(11) 0.60889(10) 0.0331(4) Uani 1 1 d . . . . .
H48 H 0.693206 0.201790 0.577197 0.040 Uiso 1 1 calc R U . . .
C49 C 0.66413(7) 0.29667(10) 0.63309(9) 0.0273(3) Uani 1 1 d . . . . .
C50 C 0.70762(8) 0.34859(11) 0.61313(11) 0.0341(4) Uani 1 1 d . . . . .
H50 H 0.737267 0.331596 0.582330 0.041 Uiso 1 1 calc R U . . .
C51 C 0.70739(8) 0.42258(12) 0.63762(11) 0.0370(4) Uani 1 1 d . . . . .
H51 H 0.736804 0.456766 0.623694 0.044 Uiso 1 1 calc R U . . .
C52 C 0.66391(8) 0.44875(11) 0.68339(10) 0.0330(4) Uani 1 1 d . . . . .
H52 H 0.664239 0.500429 0.700398 0.040 Uiso 1 1 calc R U . . .
C53 C 0.62104(7) 0.40005(9) 0.70362(9) 0.0257(3) Uani 1 1 d . . . . .
H53 H 0.591720 0.418438 0.734224 0.031 Uiso 1 1 calc R U . . .
C54 C 0.61999(7) 0.32267(9) 0.67937(9) 0.0231(3) Uani 1 1 d . . . . .
C55 C 0.37596(7) 0.25704(9) 0.70871(10) 0.0269(3) Uani 1 1 d . . . . .
C56 C 0.32602(8) 0.24091(11) 0.74552(12) 0.0364(4) Uani 1 1 d . . . . .
H56 H 0.313849 0.275456 0.783641 0.044 Uiso 1 1 calc R U . . .
C57 C 0.29376(9) 0.17455(12) 0.72693(14) 0.0478(5) Uani 1 1 d . . . . .
H57 H 0.259586 0.164147 0.752134 0.057 Uiso 1 1 calc R U . . .
C58 C 0.31133(10) 0.12371(12) 0.67187(14) 0.0498(6) Uani 1 1 d . . . . .
H58 H 0.289232 0.078438 0.659276 0.060 Uiso 1 1 calc R U . . .
C59 C 0.36079(11) 0.13867(12) 0.63532(14) 0.0495(5) Uani 1 1 d . . . . .
H59 H 0.373016 0.103566 0.597768 0.059 Uiso 1 1 calc R U . . .
C60 C 0.39292(9) 0.20524(11) 0.65338(12) 0.0384(4) Uani 1 1 d . . . . .
H60 H 0.426864 0.215451 0.627612 0.046 Uiso 1 1 calc R U . . .
C61 C 0.37611(7) 0.41751(9) 0.67403(10) 0.0253(3) Uani 1 1 d . . . . .
C62 C 0.36022(8) 0.40342(11) 0.59316(10) 0.0312(4) Uani 1 1 d . . . . .
H62 H 0.368179 0.355019 0.571530 0.037 Uiso 1 1 calc R U . . .
C63 C 0.33283(8) 0.45968(12) 0.54400(12) 0.0390(4) Uani 1 1 d . . . . .
H63 H 0.322559 0.449923 0.488792 0.047 Uiso 1 1 calc R U . . .
C64 C 0.32046(8) 0.53003(11) 0.57542(12) 0.0397(4) Uani 1 1 d . . . . .
H64 H 0.301310 0.568302 0.541857 0.048 Uiso 1 1 calc R U . . .
C65 C 0.33592(8) 0.54454(10) 0.65530(12) 0.0370(4) Uani 1 1 d . . . . .
H65 H 0.327557 0.592937 0.676622 0.044 Uiso 1 1 calc R U . . .
C66 C 0.36372(8) 0.48865(10) 0.70488(11) 0.0309(4) Uani 1 1 d . . . . .
H66 H 0.374289 0.498995 0.759918 0.037 Uiso 1 1 calc R U . . .
C67 C 0.60551(7) 0.32584(9) 0.87943(9) 0.0254(3) Uani 1 1 d . . . . .
C68 C 0.61898(9) 0.39650(10) 0.91449(10) 0.0329(4) Uani 1 1 d . . . . .
H68 H 0.588118 0.431488 0.921073 0.040 Uiso 1 1 calc R U . . .
C69 C 0.67725(9) 0.41630(11) 0.93994(11) 0.0406(5) Uani 1 1 d . . . . .
H69 H 0.685918 0.464763 0.963697 0.049 Uiso 1 1 calc R U . . .
C70 C 0.72235(9) 0.36638(13) 0.93103(11) 0.0432(5) Uani 1 1 d . . . . .
H70 H 0.762072 0.380538 0.948263 0.052 Uiso 1 1 calc R U . . .
C71 C 0.71007(8) 0.29535(12) 0.89693(11) 0.0378(4) Uani 1 1 d . . . . .
H71 H 0.741234 0.260583 0.891144 0.045 Uiso 1 1 calc R U . . .
C72 C 0.65209(8) 0.27536(11) 0.87134(10) 0.0308(4) Uani 1 1 d . . . . .
H72 H 0.643757 0.226677 0.847937 0.037 Uiso 1 1 calc R U . . .
C73 C 0.52926(7) 0.19953(9) 0.87378(9) 0.0231(3) Uani 1 1 d . . . . .
C74 C 0.55693(8) 0.17879(10) 0.94913(10) 0.0289(3) Uani 1 1 d . . . . .
H74 H 0.577669 0.216022 0.982470 0.035 Uiso 1 1 calc R U . . .
C75 C 0.55415(9) 0.10402(10) 0.97527(11) 0.0347(4) Uani 1 1 d . . . . .
H75 H 0.573338 0.090058 1.026238 0.042 Uiso 1 1 calc R U . . .
C76 C 0.52352(9) 0.04973(10) 0.92733(11) 0.0366(4) Uani 1 1 d . . . . .
H76 H 0.523104 -0.001880 0.944411 0.044 Uiso 1 1 calc R U . . .
C77 C 0.49367(9) 0.07046(10) 0.85494(11) 0.0346(4) Uani 1 1 d . . . . .
H77 H 0.471113 0.033551 0.823280 0.042 Uiso 1 1 calc R U . . .
C78 C 0.49632(8) 0.14529(9) 0.82776(10) 0.0289(4) Uani 1 1 d . . . . .
H78 H 0.475582 0.159254 0.777709 0.035 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 91.68(8) . . ?
C4 Cr1 C2 91.13(7) . . ?
C3 Cr1 C2 91.67(7) . . ?
C4 Cr1 C1 86.46(7) . . ?
C3 Cr1 C1 88.97(7) . . ?
C2 Cr1 C1 177.52(7) . . ?
C4 Cr1 P1 173.07(6) . . ?
C3 Cr1 P1 94.80(6) . . ?
C2 Cr1 P1 86.23(5) . . ?
C1 Cr1 P1 96.11(5) . . ?
C4 Cr1 P2 92.23(5) . . ?
C3 Cr1 P2 176.03(6) . . ?
C2 Cr1 P2 88.91(5) . . ?
C1 Cr1 P2 90.61(5) . . ?
P1 Cr1 P2 81.322(16) . . ?
C16 P1 C5 98.82(7) . . ?
C16 P1 C22 105.05(7) . . ?
C5 P1 C22 104.13(8) . . ?
C16 P1 Cr1 122.27(6) . . ?
C5 P1 Cr1 104.13(5) . . ?
C22 P1 Cr1 118.97(5) . . ?
N1 P2 C28 105.53(7) . . ?
N1 P2 C34 105.48(7) . . ?
C28 P2 C34 101.31(7) . . ?
N1 P2 Cr1 108.84(5) . . ?
C28 P2 Cr1 113.17(5) . . ?
C34 P2 Cr1 121.20(6) . . ?
O1 C1 Cr1 174.93(14) . . ?
O2 C2 Cr1 178.97(15) . . ?
O3 C3 Cr1 178.76(17) . . ?
O4 C4 Cr1 177.83(16) . . ?
N1 C5 P1 109.03(10) . . ?
N1 C5 H5A 109.9 . . ?
P1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
P1 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C6 N1 C5 114.14(12) . . ?
C6 N1 P2 125.48(10) . . ?
C5 N1 P2 118.41(10) . . ?
C7 C6 C15 120.31(15) . . ?
C7 C6 N1 119.49(14) . . ?
C15 C6 N1 120.13(13) . . ?
C6 C7 C8 120.63(16) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.36(16) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.89(16) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C15 119.11(16) . . ?
C11 C10 C9 121.72(16) . . ?
C15 C10 C9 119.17(16) . . ?
C12 C11 C10 120.74(17) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.34(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.54(17) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.69(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 118.53(15) . . ?
C10 C15 C6 118.62(15) . . ?
C14 C15 C6 122.84(14) . . ?
C17 C16 C21 119.20(16) . . ?
C17 C16 P1 120.40(13) . . ?
C21 C16 P1 120.22(14) . . ?
C18 C17 C16 120.34(19) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.99(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C27 C22 C23 118.64(16) . . ?
C27 C22 P1 123.86(13) . . ?
C23 C22 P1 117.32(13) . . ?
C24 C23 C22 120.68(17) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.08(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.85(18) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.26(19) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.48(18) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 C33 119.20(15) . . ?
C29 C28 P2 119.38(12) . . ?
C33 C28 P2 120.53(12) . . ?
C30 C29 C28 120.56(16) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.95(17) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.14(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.39(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 119.74(16) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C39 C34 C35 118.88(16) . . ?
C39 C34 P2 121.41(13) . . ?
C35 C34 P2 119.60(13) . . ?
C36 C35 C34 120.28(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.22(19) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.98(18) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.61(18) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 120.02(18) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C43 Cr2 C42 90.02(9) . . ?
C43 Cr2 C40 89.54(8) . . ?
C42 Cr2 C40 91.19(8) . . ?
C43 Cr2 C41 88.45(9) . . ?
C42 Cr2 C41 88.29(8) . . ?
C40 Cr2 C41 177.92(8) . . ?
C43 Cr2 P3 172.86(6) . . ?
C42 Cr2 P3 96.41(6) . . ?
C40 Cr2 P3 87.22(5) . . ?
C41 Cr2 P3 94.83(6) . . ?
C43 Cr2 P4 92.12(6) . . ?
C42 Cr2 P4 177.60(6) . . ?
C40 Cr2 P4 89.92(5) . . ?
C41 Cr2 P4 90.67(6) . . ?
P3 Cr2 P4 81.524(16) . . ?
C61 P3 C55 103.24(7) . . ?
C61 P3 C44 99.42(7) . . ?
C55 P3 C44 105.04(8) . . ?
C61 P3 Cr2 121.68(6) . . ?
C55 P3 Cr2 119.68(6) . . ?
C44 P3 Cr2 104.81(5) . . ?
N2 P4 C73 105.41(7) . . ?
N2 P4 C67 104.98(7) . . ?
C73 P4 C67 100.30(7) . . ?
N2 P4 Cr2 109.16(5) . . ?
C73 P4 Cr2 113.67(5) . . ?
C67 P4 Cr2 121.82(6) . . ?
O5 C40 Cr2 178.86(16) . . ?
O6 C41 Cr2 175.56(17) . . ?
O7 C42 Cr2 177.33(19) . . ?
O8 C43 Cr2 178.07(18) . . ?
N2 C44 P3 109.62(10) . . ?
N2 C44 H44A 109.7 . . ?
P3 C44 H44A 109.7 . . ?
N2 C44 H44B 109.7 . . ?
P3 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C54 120.44(15) . . ?
C46 C45 N2 119.77(14) . . ?
C54 C45 N2 119.64(13) . . ?
C45 N2 C44 114.10(12) . . ?
C45 N2 P4 124.84(10) . . ?
C44 N2 P4 118.70(10) . . ?
C45 C46 C47 120.66(16) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.28(16) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.93(16) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 121.42(16) . . ?
C50 C49 C54 119.19(16) . . ?
C48 C49 C54 119.39(15) . . ?
C51 C50 C49 120.72(17) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.46(17) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 120.35(17) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.74(16) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 118.54(15) . . ?
C53 C54 C45 123.19(14) . . ?
C49 C54 C45 118.27(14) . . ?
C56 C55 C60 118.52(17) . . ?
C56 C55 P3 117.34(14) . . ?
C60 C55 P3 124.14(14) . . ?
C57 C56 C55 120.50(19) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 120.01(19) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.83(19) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C62 C61 C66 119.04(16) . . ?
C62 C61 P3 120.49(13) . . ?
C66 C61 P3 120.40(13) . . ?
C63 C62 C61 120.41(17) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.02(18) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.05(17) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.30(18) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.18(17) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C68 C67 C72 118.23(16) . . ?
C68 C67 P4 122.05(14) . . ?
C72 C67 P4 119.70(12) . . ?
C69 C68 C67 120.50(19) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 120.50(18) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.14(18) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 119.60(19) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C67 121.03(17) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C78 C73 C74 119.03(15) . . ?
C78 C73 P4 120.29(12) . . ?
C74 C73 P4 120.32(12) . . ?
C75 C74 C73 120.17(16) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 C74 120.18(17) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C77 C76 C75 120.01(16) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.37(17) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.09(16) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
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 1.8551(17) . ?
Cr1 C3 1.8567(18) . ?
Cr1 C2 1.8872(16) . ?
Cr1 C1 1.8972(17) . ?
Cr1 P1 2.3420(5) . ?
Cr1 P2 2.3481(5) . ?
P1 C16 1.8320(16) . ?
P1 C5 1.8334(16) . ?
P1 C22 1.8335(16) . ?
P2 N1 1.7076(13) . ?
P2 C28 1.8239(15) . ?
P2 C34 1.8309(16) . ?
C1 O1 1.1461(19) . ?
C2 O2 1.1444(19) . ?
C3 O3 1.157(2) . ?
C4 O4 1.149(2) . ?
C5 N1 1.4673(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N1 C6 1.4366(19) . ?
C6 C7 1.374(2) . ?
C6 C15 1.425(2) . ?
C7 C8 1.411(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(3) . ?
C10 C15 1.421(2) . ?
C11 C12 1.366(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.422(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C21 1.396(2) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.393(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(2) . ?
C28 C33 1.395(2) . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.394(2) . ?
C34 C35 1.400(2) . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
Cr2 C43 1.8529(19) . ?
Cr2 C42 1.854(2) . ?
Cr2 C40 1.8791(18) . ?
Cr2 C41 1.8965(19) . ?
Cr2 P3 2.3340(5) . ?
Cr2 P4 2.3427(5) . ?
P3 C61 1.8307(17) . ?
P3 C55 1.8343(17) . ?
P3 C44 1.8385(16) . ?
P4 N2 1.7091(13) . ?
P4 C73 1.8223(16) . ?
P4 C67 1.8369(17) . ?
C40 O5 1.152(2) . ?
C41 O6 1.145(2) . ?
C42 O7 1.155(2) . ?
C43 O8 1.145(2) . ?
C44 N2 1.465(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.371(2) . ?
C45 C54 1.431(2) . ?
C45 N2 1.4398(19) . ?
C46 C47 1.414(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.357(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.420(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.416(2) . ?
C49 C54 1.423(2) . ?
C50 C51 1.362(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.407(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(2) . ?
C53 H53 0.9500 . ?
C55 C56 1.392(2) . ?
C55 C60 1.392(2) . ?
C56 C57 1.391(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.375(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.394(2) . ?
C61 C66 1.394(2) . ?
C62 C63 1.388(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.391(2) . ?
C67 C72 1.401(2) . ?
C68 C69 1.390(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.390(2) . ?
C73 C74 1.399(2) . ?
C74 C75 1.387(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.375(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(2) . ?
C77 H77 0.9500 . ?
C78 H78 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
C7 H7 O2 0.95 2.56 3.307(2) 135.2 2 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
C16 P1 C5 N1 -172.60(11) . . . . ?
C22 P1 C5 N1 79.34(11) . . . . ?
Cr1 P1 C5 N1 -46.00(11) . . . . ?
P1 C5 N1 C6 -158.88(11) . . . . ?
P1 C5 N1 P2 36.23(14) . . . . ?
C28 P2 N1 C6 66.69(14) . . . . ?
C34 P2 N1 C6 -40.05(14) . . . . ?
Cr1 P2 N1 C6 -171.55(11) . . . . ?
C28 P2 N1 C5 -130.30(11) . . . . ?
C34 P2 N1 C5 122.96(12) . . . . ?
Cr1 P2 N1 C5 -8.54(12) . . . . ?
C5 N1 C6 C7 100.70(17) . . . . ?
P2 N1 C6 C7 -95.66(17) . . . . ?
C5 N1 C6 C15 -76.36(18) . . . . ?
P2 N1 C6 C15 87.28(16) . . . . ?
C15 C6 C7 C8 -0.2(2) . . . . ?
N1 C6 C7 C8 -177.25(15) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -177.96(17) . . . . ?
C8 C9 C10 C15 1.2(3) . . . . ?
C15 C10 C11 C12 -0.4(3) . . . . ?
C9 C10 C11 C12 178.77(17) . . . . ?
C10 C11 C12 C13 1.9(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C11 C10 C15 C14 -1.6(2) . . . . ?
C9 C10 C15 C14 179.22(15) . . . . ?
C11 C10 C15 C6 177.39(15) . . . . ?
C9 C10 C15 C6 -1.8(2) . . . . ?
C13 C14 C15 C10 2.1(2) . . . . ?
C13 C14 C15 C6 -176.82(15) . . . . ?
C7 C6 C15 C10 1.3(2) . . . . ?
N1 C6 C15 C10 178.33(14) . . . . ?
C7 C6 C15 C14 -179.74(15) . . . . ?
N1 C6 C15 C14 -2.7(2) . . . . ?
C5 P1 C16 C17 112.12(15) . . . . ?
C22 P1 C16 C17 -140.57(14) . . . . ?
Cr1 P1 C16 C17 -0.84(17) . . . . ?
C5 P1 C16 C21 -62.89(15) . . . . ?
C22 P1 C16 C21 44.42(16) . . . . ?
Cr1 P1 C16 C21 -175.85(11) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
P1 C16 C17 C18 -175.03(14) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
P1 C16 C21 C20 174.72(14) . . . . ?
C16 P1 C22 C27 -91.38(16) . . . . ?
C5 P1 C22 C27 12.00(16) . . . . ?
Cr1 P1 C22 C27 127.29(14) . . . . ?
C16 P1 C22 C23 93.54(14) . . . . ?
C5 P1 C22 C23 -163.07(13) . . . . ?
Cr1 P1 C22 C23 -47.79(14) . . . . ?
C27 C22 C23 C24 -1.1(3) . . . . ?
P1 C22 C23 C24 174.22(14) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
P1 C22 C27 C26 -173.52(15) . . . . ?
N1 P2 C28 C29 42.13(15) . . . . ?
C34 P2 C28 C29 151.89(13) . . . . ?
Cr1 P2 C28 C29 -76.79(14) . . . . ?
N1 P2 C28 C33 -148.78(13) . . . . ?
C34 P2 C28 C33 -39.02(15) . . . . ?
Cr1 P2 C28 C33 92.30(14) . . . . ?
C33 C28 C29 C30 0.1(3) . . . . ?
P2 C28 C29 C30 169.34(14) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
C30 C31 C32 C33 -1.6(3) . . . . ?
C31 C32 C33 C28 1.1(3) . . . . ?
C29 C28 C33 C32 -0.4(3) . . . . ?
P2 C28 C33 C32 -169.49(14) . . . . ?
N1 P2 C34 C39 -111.31(14) . . . . ?
C28 P2 C34 C39 138.89(13) . . . . ?
Cr1 P2 C34 C39 12.71(16) . . . . ?
N1 P2 C34 C35 64.61(14) . . . . ?
C28 P2 C34 C35 -45.19(14) . . . . ?
Cr1 P2 C34 C35 -171.36(11) . . . . ?
C39 C34 C35 C36 1.2(2) . . . . ?
P2 C34 C35 C36 -174.88(14) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C35 C34 C39 C38 -1.1(2) . . . . ?
P2 C34 C39 C38 174.87(13) . . . . ?
C61 P3 C44 N2 169.87(11) . . . . ?
C55 P3 C44 N2 -83.57(12) . . . . ?
Cr2 P3 C44 N2 43.39(11) . . . . ?
C46 C45 N2 C44 -103.85(17) . . . . ?
C54 C45 N2 C44 71.85(18) . . . . ?
C46 C45 N2 P4 93.90(17) . . . . ?
C54 C45 N2 P4 -90.39(16) . . . . ?
P3 C44 N2 C45 163.49(11) . . . . ?
P3 C44 N2 P4 -33.10(14) . . . . ?
C73 P4 N2 C45 -69.45(14) . . . . ?
C67 P4 N2 C45 35.96(14) . . . . ?
Cr2 P4 N2 C45 168.09(11) . . . . ?
C73 P4 N2 C44 129.06(12) . . . . ?
C67 P4 N2 C44 -125.54(12) . . . . ?
Cr2 P4 N2 C44 6.60(12) . . . . ?
C54 C45 C46 C47 -0.7(2) . . . . ?
N2 C45 C46 C47 175.02(14) . . . . ?
C45 C46 C47 C48 -0.8(3) . . . . ?
C46 C47 C48 C49 1.7(3) . . . . ?
C47 C48 C49 C50 177.96(16) . . . . ?
C47 C48 C49 C54 -1.1(3) . . . . ?
C48 C49 C50 C51 -179.17(17) . . . . ?
C54 C49 C50 C51 -0.1(3) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C53 C54 C49 -0.5(2) . . . . ?
C52 C53 C54 C45 179.22(15) . . . . ?
C50 C49 C54 C53 0.3(2) . . . . ?
C48 C49 C54 C53 179.35(15) . . . . ?
C50 C49 C54 C45 -179.41(15) . . . . ?
C48 C49 C54 C45 -0.3(2) . . . . ?
C46 C45 C54 C53 -178.48(15) . . . . ?
N2 C45 C54 C53 5.8(2) . . . . ?
C46 C45 C54 C49 1.2(2) . . . . ?
N2 C45 C54 C49 -174.49(13) . . . . ?
C61 P3 C55 C56 -84.94(15) . . . . ?
C44 P3 C55 C56 171.33(13) . . . . ?
Cr2 P3 C55 C56 54.09(15) . . . . ?
C61 P3 C55 C60 96.03(16) . . . . ?
C44 P3 C55 C60 -7.70(17) . . . . ?
Cr2 P3 C55 C60 -124.94(14) . . . . ?
C60 C55 C56 C57 -0.3(3) . . . . ?
P3 C55 C56 C57 -179.38(15) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C56 C57 C58 C59 0.0(3) . . . . ?
C57 C58 C59 C60 -0.4(3) . . . . ?
C58 C59 C60 C55 0.5(3) . . . . ?
C56 C55 C60 C59 -0.1(3) . . . . ?
P3 C55 C60 C59 178.88(16) . . . . ?
C55 P3 C61 C62 -45.22(15) . . . . ?
C44 P3 C61 C62 62.79(15) . . . . ?
Cr2 P3 C61 C62 176.80(11) . . . . ?
C55 P3 C61 C66 137.88(14) . . . . ?
C44 P3 C61 C66 -114.10(14) . . . . ?
Cr2 P3 C61 C66 -0.09(16) . . . . ?
C66 C61 C62 C63 0.5(3) . . . . ?
P3 C61 C62 C63 -176.48(14) . . . . ?
C61 C62 C63 C64 -0.8(3) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C63 C64 C65 C66 -0.3(3) . . . . ?
C64 C65 C66 C61 0.0(3) . . . . ?
C62 C61 C66 C65 -0.1(3) . . . . ?
P3 C61 C66 C65 176.89(13) . . . . ?
N2 P4 C67 C68 111.36(14) . . . . ?
C73 P4 C67 C68 -139.48(14) . . . . ?
Cr2 P4 C67 C68 -13.11(16) . . . . ?
N2 P4 C67 C72 -66.72(14) . . . . ?
C73 P4 C67 C72 42.44(14) . . . . ?
Cr2 P4 C67 C72 168.80(11) . . . . ?
C72 C67 C68 C69 0.6(2) . . . . ?
P4 C67 C68 C69 -177.52(13) . . . . ?
C67 C68 C69 C70 -0.1(3) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C69 C70 C71 C72 0.5(3) . . . . ?
C70 C71 C72 C67 -0.1(3) . . . . ?
C68 C67 C72 C71 -0.5(2) . . . . ?
P4 C67 C72 C71 177.66(13) . . . . ?
N2 P4 C73 C78 -37.45(15) . . . . ?
C67 P4 C73 C78 -146.27(14) . . . . ?
Cr2 P4 C73 C78 82.06(14) . . . . ?
N2 P4 C73 C74 149.50(13) . . . . ?
C67 P4 C73 C74 40.67(15) . . . . ?
Cr2 P4 C73 C74 -90.99(13) . . . . ?
C78 C73 C74 C75 3.6(2) . . . . ?
P4 C73 C74 C75 176.78(13) . . . . ?
C73 C74 C75 C76 -0.7(3) . . . . ?
C74 C75 C76 C77 -2.7(3) . . . . ?
C75 C76 C77 C78 3.0(3) . . . . ?
C74 C73 C78 C77 -3.3(2) . . . . ?
P4 C73 C78 C77 -176.47(13) . . . . ?
C76 C77 C78 C73 0.0(3) . . . . ?
