#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:48:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557722.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_1557722
loop_
_publ_author_name
'Weder, Nicola'
'Probst, Benjamin'
'Sévery, Laurent'
'Fernández-Terán, Ricardo J.'
'Beckord, Jan'
'Blacque, Olivier'
'Tilley, S. David'
'Hamm, Peter'
'Osterwalder, Jürg'
'Alberto, Roger'
_publ_section_title
;
 Mechanistic insights into photocatalysis and over two days of stable H2
 generation in electrocatalysis by a molecular cobalt catalyst immobilized
 on TiO2
;
_journal_issue                   8
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2549
_journal_page_last               2560
_journal_paper_doi               10.1039/D0CY00330A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C36 H46 N4 O6 P2'
_chemical_formula_sum            'C36 H46 N4 O6 P2'
_chemical_formula_weight         692.71
_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             2018-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.9776(19)
_cell_angle_beta                 99.2858(19)
_cell_angle_gamma                104.161(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4370(2)
_cell_length_b                   10.4908(3)
_cell_length_c                   18.5143(4)
_cell_measurement_reflns_used    19683
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      32.6700
_cell_measurement_theta_min      2.5450
_cell_volume                     1728.97(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  52.00   0.60   15.00    --  -17.65  57.00 -60.00  160
  2  ω    -25.00  21.20   0.60   15.00    --  -17.65 -99.00-150.00   77
  3  ω    -25.00  21.20   0.60   15.00    --  -17.65 -99.00  90.00   77
  4  ω    -25.00  21.20   0.60   15.00    --  -17.65 -99.00 150.00   77
  5  ω    -55.00  50.00   0.60   15.00    --   18.44 -77.00 -30.00  175
  6  ω    -52.00  44.00   0.60   15.00    --   18.44 -57.00-180.00  160
  7  ω     -4.00  90.20   0.60   15.00    --   18.44  38.00 120.00  157
  8  ω    -25.00  21.20   0.60   15.00    --  -17.65 -99.00 -60.00   77
  9  ω    -90.00   4.20   0.60   15.00    --  -17.65 -38.00 150.00  157
 10  ω     -8.00  88.00   0.60   15.00    --   18.44  57.00   0.00  160
 11  ω    -25.00   0.20   0.60   15.00    --   18.44 -99.00 120.00   42
 12  ω    -54.00  34.80   0.60   15.00    --   18.44 -38.00  60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0674679000
_diffrn_orient_matrix_UB_12      0.0448547000
_diffrn_orient_matrix_UB_13      -0.0032541000
_diffrn_orient_matrix_UB_21      -0.0327922000
_diffrn_orient_matrix_UB_22      0.0045972000
_diffrn_orient_matrix_UB_23      -0.0365263000
_diffrn_orient_matrix_UB_31      -0.0250660000
_diffrn_orient_matrix_UB_32      0.0545057000
_diffrn_orient_matrix_UB_33      0.0143556000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.607
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0387
_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)+(0.0385P)²+1.6306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5660
_reflns_number_total             6339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy00330a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 1557722--1557724.cif.

 Adding full bibliography for 1557722--1557724.cif.
;
_cod_original_cell_volume        1728.96(7)
_cod_database_code               1557722
_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   0.959
_shelx_estimated_absorpt_t_min   0.924
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,
 H31B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_olex2_date_sample_data_collection 2018-10-16
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.796
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
C1 C 0.56062(18) 0.29388(16) 0.56237(9) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.44925(19) 0.21886(17) 0.50328(10) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.455032 0.230186 0.453608 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3296(2) 0.12715(18) 0.51875(10) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.251316 0.075645 0.479481 0.031 Uiso 1 1 calc R . . . .
C4 C 0.32430(19) 0.11068(17) 0.59100(10) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.245480 0.045158 0.602171 0.027 Uiso 1 1 calc R . . . .
C5 C 0.43753(18) 0.19265(16) 0.64732(9) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.44649(18) 0.17705(16) 0.72693(10) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.3607(2) 0.06418(18) 0.74834(10) 0.0246(4) Uani 1 1 d . . . . .
H7 H 0.283547 0.000226 0.713372 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3913(2) 0.04859(19) 0.82156(11) 0.0308(4) Uani 1 1 d . . . . .
H8 H 0.333989 -0.026186 0.837898 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5060(2) 0.14215(19) 0.87136(11) 0.0289(4) Uani 1 1 d . . . . .
H9 H 0.530586 0.130852 0.921561 0.035 Uiso 1 1 calc R . . . .
C10 C 0.58430(19) 0.25317(17) 0.84613(9) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.7193(2) 0.35857(17) 0.89535(9) 0.0211(4) Uani 1 1 d . . . . .
C12 C 0.7208(2) 0.3564(2) 0.97801(10) 0.0291(4) Uani 1 1 d . . . . .
H12A H 0.737492 0.272262 0.990303 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.624885 0.364280 0.989034 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.801067 0.431187 1.007601 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.86191(19) 0.33217(16) 0.87327(9) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.9789(2) 0.31223(19) 0.92276(10) 0.0276(4) Uani 1 1 d . . . . .
H14 H 0.974351 0.312611 0.973665 0.033 Uiso 1 1 calc R . . . .
C15 C 1.1023(2) 0.29182(19) 0.89638(11) 0.0300(4) Uani 1 1 d . . . . .
H15 H 1.184152 0.279899 0.929534 0.036 Uiso 1 1 calc R . . . .
C16 C 1.1064(2) 0.28876(18) 0.82210(10) 0.0256(4) Uani 1 1 d . . . . .
H16 H 1.189753 0.273778 0.803145 0.031 Uiso 1 1 calc R . . . .
C17 C 0.98437(19) 0.30837(16) 0.77562(9) 0.0190(3) Uani 1 1 d . . . . .
C18 C 0.96780(18) 0.29457(16) 0.69306(9) 0.0177(3) Uani 1 1 d . . . . .
C19 C 1.03336(19) 0.21170(17) 0.65359(10) 0.0225(4) Uani 1 1 d . . . . .
H19 H 1.104310 0.173194 0.678532 0.027 Uiso 1 1 calc R . . . .
C20 C 0.9926(2) 0.18674(18) 0.57707(10) 0.0246(4) Uani 1 1 d . . . . .
H20 H 1.036071 0.130794 0.548594 0.030 Uiso 1 1 calc R . . . .
C21 C 0.88891(19) 0.24315(17) 0.54211(10) 0.0202(4) Uani 1 1 d . . . . .
H21 H 0.857286 0.224342 0.489650 0.024 Uiso 1 1 calc R . . . .
C22 C 0.83140(17) 0.32850(15) 0.58555(9) 0.0154(3) Uani 1 1 d . . . . .
C23 C 0.70711(18) 0.38827(16) 0.55237(9) 0.0161(3) Uani 1 1 d . . . . .
C24 C 0.7070(2) 0.39782(17) 0.47031(9) 0.0217(4) Uani 1 1 d . . . . .
H24A H 0.805822 0.448694 0.465214 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.632380 0.442915 0.451925 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.682751 0.307946 0.441374 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.7161(2) 0.49810(17) 0.87760(9) 0.0212(4) Uani 1 1 d . . . . .
H25A H 0.809540 0.563560 0.904889 0.025 Uiso 1 1 calc R . . . .
H25B H 0.713879 0.497003 0.823877 0.025 Uiso 1 1 calc R . . . .
C26 C 0.5840(2) 0.54519(18) 0.89738(10) 0.0260(4) Uani 1 1 d . . . . .
H26A H 0.587694 0.549017 0.951371 0.031 Uiso 1 1 calc R . . . .
H26B H 0.490381 0.478695 0.871163 0.031 Uiso 1 1 calc R . . . .
C27 C 0.7784(3) 0.9350(2) 0.92218(12) 0.0379(5) Uani 1 1 d . . . . .
H27A H 0.703377 0.962205 0.888052 0.046 Uiso 1 1 calc R . . . .
H27B H 0.877283 0.970189 0.909853 0.046 Uiso 1 1 calc R . . . .
C28 C 0.7803(4) 0.9906(2) 1.00036(13) 0.0577(7) Uani 1 1 d . . . . .
H28A H 0.813211 1.088179 1.007648 0.087 Uiso 1 1 calc GR . . . .
H28B H 0.849073 0.957786 1.034085 0.087 Uiso 1 1 calc GR . . . .
H28C H 0.679764 0.962349 1.010811 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.4560(3) 0.6740(2) 0.73229(12) 0.0419(5) Uani 1 1 d . . . . .
H29A H 0.486208 0.693874 0.685198 0.050 Uiso 1 1 calc R . . . .
H29B H 0.396371 0.735244 0.746393 0.050 Uiso 1 1 calc R . . . .
C30 C 0.3612(3) 0.5331(3) 0.72025(13) 0.0536(7) Uani 1 1 d . . . . .
H30A H 0.280231 0.518359 0.677149 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.319099 0.516892 0.764386 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.422421 0.471815 0.711331 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.9698(2) 0.6728(2) 0.76985(11) 0.0336(4) Uani 1 1 d . . . . .
H31A H 0.951249 0.579554 0.744978 0.040 Uiso 1 1 calc R . . . .
H31B H 0.874005 0.686868 0.779357 0.040 Uiso 1 1 calc R . . . .
C32 C 1.0795(3) 0.6986(3) 0.84100(12) 0.0491(6) Uani 1 1 d . . . . .
H32A H 1.176325 0.692177 0.830631 0.074 Uiso 1 1 calc GR . . . .
H32B H 1.044531 0.632528 0.871816 0.074 Uiso 1 1 calc GR . . . .
H32C H 1.089831 0.788273 0.867395 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.8072(2) 0.93742(18) 0.71834(11) 0.0301(4) Uani 1 1 d . . . . .
H33A H 0.907641 0.999273 0.724330 0.036 Uiso 1 1 calc R . . . .
H33B H 0.794102 0.913421 0.767402 0.036 Uiso 1 1 calc R . . . .
C34 C 0.6917(2) 1.0037(2) 0.69052(15) 0.0469(6) Uani 1 1 d . . . . .
H34A H 0.706430 1.029107 0.642487 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.700093 1.083626 0.726145 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.592443 0.942082 0.684586 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.86899(19) 0.62792(16) 0.58695(10) 0.0203(4) Uani 1 1 d . . . . .
H35A H 0.849767 0.647982 0.535957 0.024 Uiso 1 1 calc R . . . .
H35B H 0.949515 0.582321 0.589726 0.024 Uiso 1 1 calc R . . . .
C36 C 0.72778(18) 0.52798(15) 0.59711(9) 0.0161(3) Uani 1 1 d . . . . .
H36A H 0.639801 0.560420 0.580608 0.019 Uiso 1 1 calc R . . . .
H36B H 0.734435 0.521749 0.650423 0.019 Uiso 1 1 calc R . . . .
N1 N 0.55168(15) 0.28365(13) 0.63276(8) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.55122(15) 0.27142(14) 0.77601(8) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.86728(16) 0.33190(14) 0.80158(8) 0.0196(3) Uani 1 1 d . . . . .
N4 N 0.87305(15) 0.35567(13) 0.65934(7) 0.0165(3) Uani 1 1 d . . . . .
O1 O 0.45817(16) 0.75664(15) 0.89466(8) 0.0362(3) Uani 1 1 d . . . . .
O2 O 0.74205(16) 0.79080(13) 0.91318(8) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.58791(15) 0.69823(13) 0.78943(7) 0.0318(3) Uani 1 1 d . . . . .
O4 O 1.03778(15) 0.88601(13) 0.61862(8) 0.0319(3) Uani 1 1 d . . . . .
O5 O 1.03167(16) 0.76425(14) 0.72343(8) 0.0345(3) Uani 1 1 d . . . . .
O6 O 0.79367(13) 0.81776(12) 0.66592(7) 0.0235(3) Uani 1 1 d . . . . .
P1 P 0.93928(5) 0.78322(4) 0.64898(2) 0.01871(11) Uani 1 1 d . . . . .
P2 P 0.57947(5) 0.70490(5) 0.87416(3) 0.02476(12) Uani 1 1 d . . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1343
5 -5 -1 0.2038
5 -1 4 0.1614
-4 5 -1 0.1899
-3 0 5 0.0960
0 -1 0 0.1393
-2 5 -3 0.1938
-2 0 5 0.0886
0 -5 -3 0.1462
5 0 -1 0.1446
0 0 1 0.1093
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
C2 C1 C23 123.40(15) . . ?
N1 C1 C2 121.85(15) . . ?
N1 C1 C23 114.66(14) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.30(16) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.02(16) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.25(16) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 122.22(15) . . ?
N1 C5 C4 121.91(16) . . ?
N1 C5 C6 115.68(14) . . ?
C7 C6 C5 121.98(15) . . ?
N2 C6 C5 115.86(14) . . ?
N2 C6 C7 121.88(16) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.11(17) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.93(17) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.53(17) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C11 122.80(16) . . ?
N2 C10 C9 121.77(16) . . ?
N2 C10 C11 115.35(14) . . ?
C10 C11 C13 107.87(13) . . ?
C10 C11 C25 109.33(14) . . ?
C12 C11 C10 111.71(14) . . ?
C12 C11 C13 111.63(15) . . ?
C12 C11 C25 109.96(14) . . ?
C25 C11 C13 106.16(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 124.18(16) . . ?
N3 C13 C11 114.70(14) . . ?
N3 C13 C14 121.11(17) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.73(17) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.14(17) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 117.94(17) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 123.41(16) . . ?
N3 C17 C16 121.83(16) . . ?
N3 C17 C18 114.60(14) . . ?
C19 C18 C17 121.79(15) . . ?
N4 C18 C17 115.57(14) . . ?
N4 C18 C19 122.26(16) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.21(16) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.87(16) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.47(16) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 C23 122.34(15) . . ?
N4 C22 C21 121.93(15) . . ?
N4 C22 C23 115.55(14) . . ?
C1 C23 C36 109.06(13) . . ?
C22 C23 C1 105.25(12) . . ?
C22 C23 C36 109.53(13) . . ?
C24 C23 C1 111.53(13) . . ?
C24 C23 C22 111.41(13) . . ?
C24 C23 C36 109.93(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C25 H25A 108.6 . . ?
C11 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 C11 114.52(14) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 P2 113.87(12) . . ?
H26A C26 H26B 107.7 . . ?
P2 C26 H26A 108.8 . . ?
P2 C26 H26B 108.8 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
O2 C27 H27A 109.8 . . ?
O2 C27 H27B 109.8 . . ?
O2 C27 C28 109.36(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
O3 C29 H29A 109.1 . . ?
O3 C29 H29B 109.1 . . ?
O3 C29 C30 112.37(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
O5 C31 H31A 110.2 . . ?
O5 C31 H31B 110.2 . . ?
O5 C31 C32 107.72(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
O6 C33 H33A 109.8 . . ?
O6 C33 H33B 109.8 . . ?
O6 C33 C34 109.56(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 107.0 . . ?
C36 C35 H35A 107.5 . . ?
C36 C35 H35B 107.5 . . ?
C36 C35 P1 119.26(12) . . ?
P1 C35 H35A 107.5 . . ?
P1 C35 H35B 107.5 . . ?
C23 C36 H36A 109.3 . . ?
C23 C36 H36B 109.3 . . ?
C35 C36 C23 111.49(13) . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C1 N1 C5 119.50(14) . . ?
C10 N2 C6 119.55(15) . . ?
C13 N3 C17 120.21(15) . . ?
C22 N4 C18 119.08(14) . . ?
C27 O2 P2 119.69(13) . . ?
C29 O3 P2 121.84(13) . . ?
C31 O5 P1 122.93(13) . . ?
C33 O6 P1 119.09(12) . . ?
O4 P1 C35 113.11(8) . . ?
O4 P1 O5 107.25(8) . . ?
O4 P1 O6 114.79(8) . . ?
O5 P1 C35 110.21(8) . . ?
O5 P1 O6 108.26(8) . . ?
O6 P1 C35 103.11(7) . . ?
O1 P2 C26 115.91(9) . . ?
O1 P2 O2 115.46(8) . . ?
O1 P2 O3 114.09(8) . . ?
O2 P2 C26 100.73(8) . . ?
O3 P2 C26 107.13(8) . . ?
O3 P2 O2 101.77(8) . . ?
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
C1 C2 1.391(2) . ?
C1 C23 1.544(2) . ?
C1 N1 1.335(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(2) . ?
C5 C6 1.494(2) . ?
C5 N1 1.341(2) . ?
C6 C7 1.401(2) . ?
C6 N2 1.340(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C10 C11 1.539(2) . ?
C10 N2 1.334(2) . ?
C11 C12 1.531(2) . ?
C11 C13 1.545(2) . ?
C11 C25 1.545(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.391(3) . ?
C13 N3 1.336(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(2) . ?
C17 C18 1.496(2) . ?
C17 N3 1.338(2) . ?
C18 C19 1.388(2) . ?
C18 N4 1.341(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(2) . ?
C22 C23 1.538(2) . ?
C22 N4 1.334(2) . ?
C23 C24 1.535(2) . ?
C23 C36 1.544(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 P2 1.7883(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.489(3) . ?
C27 O2 1.449(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.498(3) . ?
C29 O3 1.445(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.489(3) . ?
C31 O5 1.445(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.488(3) . ?
C33 O6 1.456(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.535(2) . ?
C35 P1 1.7844(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1 P2 1.4640(14) . ?
O2 P2 1.5797(14) . ?
O3 P2 1.5775(14) . ?
O4 P1 1.4725(13) . ?
O5 P1 1.5696(14) . ?
O6 P1 1.5726(13) . ?
