data_mr-pi-bpy-g-1_mo
_audit_creation_date               2019-09-13
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number       '2014/7'
_publ_contact_author_address       ?
_publ_contact_author_email         ?
_publ_contact_author_id_orcid      ?
_publ_contact_author_name          ''
_publ_contact_author_phone         ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C38 H28 N2 O2), 0.5(C38 H29 N2 O2)'
_chemical_formula_sum              'C38 H28 N2 O2'
_chemical_formula_weight           544.62
_chemical_melting_point            ?
_chemical_oxdiff_formula           C38H28N2O2
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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
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'

_cell_length_a                     12.3713(14)
_cell_length_b                     30.827(3)
_cell_length_c                     15.0142(13)
_cell_angle_alpha                  90
_cell_angle_beta                   95.618(9)
_cell_angle_gamma                  90
_cell_volume                       5698.4(10)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      3539
_cell_measurement_temperature      150
_cell_measurement_theta_max        21.9760
_cell_measurement_theta_min        1.9050
_shelx_estimated_absorpt_T_max     0.997
_shelx_estimated_absorpt_T_min     0.984
_exptl_absorpt_coefficient_mu      0.078
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.80553
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.270
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2288
_exptl_crystal_recrystallization_method  ?
_exptl_crystal_size_max            0.21
_exptl_crystal_size_mid            0.17
_exptl_crystal_size_min            0.032
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1796
_diffrn_reflns_av_unetI/netI       0.2664
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         36
_diffrn_reflns_limit_k_min         -30
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              26041
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          24.999
_diffrn_reflns_theta_max           24.999
_diffrn_reflns_theta_min           2.117
_diffrn_ambient_temperature        150
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -110.00  19.00   1.00   12.00    --  -20.00 -72.00 -36.00  129
  2  ω    -95.00  19.00   1.00   12.00    --  -20.00 -72.00-180.00  114
;
_diffrn_measurement_device         'abstract diffractometer'
_diffrn_measurement_device_type   
 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0321329000
_diffrn_orient_matrix_UB_12        -0.0059834000
_diffrn_orient_matrix_UB_13        0.0346388000
_diffrn_orient_matrix_UB_21        -0.0142158000
_diffrn_orient_matrix_UB_22        0.0220600000
_diffrn_orient_matrix_UB_23        0.0056040000
_diffrn_orient_matrix_UB_31        -0.0456399000
_diffrn_orient_matrix_UB_32        -0.0026089000
_diffrn_orient_matrix_UB_33        -0.0319943000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3228
_reflns_number_total               9997
_reflns_odcompleteness_completeness  90.19
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       31.05
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_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, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.352
_refine_diff_density_min           -0.421
_refine_diff_density_rms           0.085
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.970
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       761
_refine_ls_number_reflns           9997
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.2673
_refine_ls_R_factor_gt             0.0982
_refine_ls_restrained_S_all        0.970
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1886
_refine_ls_wR_factor_ref           0.2939
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005), N007(H007), N008(H008), C00N(H00N), C00O(H00O), C00R(H00R),
 C00S(H00S), C00V(H00V), C00X(H00X), C010(H010), C011(H011), C012(H012),
 C014(H014), C015(H015), C017(H017), C018(H018), C019(H019), C01B(H01C),
 C01C(H01D), C01D(H01E), C01J(H01J), C01K(H01K), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01Z(H01Z), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028)
2.d Idealised Me refined as rotating group:
 C029(H02G,H02H,H02I), C02A(H02A,H02B,H02C), C02B(H02J,H02K,H02L), C02C(H02D,
 H02E,H02F)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 O2 O 0.5378(4) 0.43554(15) 0.4902(3) 0.0450(13) Uani 1 1 d . . . . .
 O002 O 1.0316(4) 0.43754(14) 0.4962(3) 0.0392(12) Uani 1 1 d . . . . .
 O003 O 1.0111(4) 0.69809(15) 0.4180(3) 0.0453(13) Uani 1 1 d . . . . .
 O1 O 0.5819(4) 0.69691(15) 0.4923(3) 0.0519(14) Uani 1 1 d . . . . .
 N1 N 0.6268(4) 0.61706(18) 0.4117(3) 0.0379(15) Uani 1 1 d . . . . .
 H005 H 0.5858 0.6126 0.4554 0.046 Uiso 1 1 calc R . . . .
 N006 N 1.1068(4) 0.61668(17) 0.3860(3) 0.0315(14) Uani 1 1 d . . . . .
 H006 H 1.1083 0.6144 0.4431 0.038 Uiso 1 1 d R . . . .
 N007 N 1.1042(4) 0.51167(17) 0.4068(3) 0.0362(14) Uani 1 1 d . . . . .
 H007 H 1.0565 0.5197 0.4434 0.043 Uiso 1 1 calc R . . . .
 N2 N 0.6316(4) 0.51147(17) 0.4278(3) 0.0330(14) Uani 1 1 d . . . . .
 H008 H 0.5887 0.5185 0.4690 0.040 Uiso 1 1 calc R . . . .
 C009 C 1.1322(5) 0.4690(2) 0.3885(4) 0.0299(16) Uani 1 1 d . . . . .
 C00A C 1.1631(5) 0.5391(2) 0.3582(4) 0.0289(16) Uani 1 1 d . . . . .
 C00B C 1.1607(5) 0.5838(2) 0.3467(3) 0.0271(15) Uani 1 1 d . . . . .
 C9 C 0.7389(5) 0.5165(2) 0.3139(4) 0.0317(16) Uani 1 1 d . . . . .
 C12 C 0.6191(6) 0.4317(2) 0.4483(4) 0.0379(18) Uani 1 1 d . . . . .
 C00E C 1.3628(5) 0.5039(2) 0.1916(4) 0.0289(16) Uani 1 1 d . . . . .
 C00F C 1.1054(5) 0.3892(2) 0.3954(4) 0.0332(17) Uani 1 1 d . . . . .
 C33 C 0.8550(5) 0.5091(2) 0.1862(4) 0.0306(16) Uani 1 1 d . . . . .
 C20 C 0.6731(5) 0.3895(2) 0.4355(4) 0.0301(16) Uani 1 1 d . . . . .
 C00I C 1.1598(5) 0.7383(2) 0.3709(3) 0.0266(15) Uani 1 1 d . . . . .
 C00J C 1.2310(5) 0.6028(2) 0.2887(4) 0.0282(16) Uani 1 1 d . . . . .
 C00K C 1.3616(5) 0.6017(2) 0.1738(4) 0.0295(16) Uani 1 1 d . . . . .
 C00L C 1.1453(5) 0.6560(2) 0.3582(4) 0.0365(18) Uani 1 1 d . . . . .
 C8 C 0.6791(5) 0.5398(2) 0.3726(4) 0.0307(16) Uani 1 1 d . . . . .
 C00N C 1.3408(5) 0.5021(2) 0.0988(4) 0.0357(17) Uani 1 1 d . . . . .
 H00N H 1.2861 0.5201 0.0695 0.043 Uiso 1 1 calc R . . . .
 C26 C 0.6123(6) 0.3514(2) 0.4384(4) 0.0388(18) Uani 1 1 d . . . . .
 H00O H 0.5388 0.3531 0.4514 0.047 Uiso 1 1 calc R . . . .
 C5 C 0.6773(5) 0.5849(2) 0.3673(4) 0.0326(17) Uani 1 1 d . . . . .
 C00Q C 1.2313(5) 0.5134(2) 0.3083(4) 0.0338(17) Uani 1 1 d . . . . .
 C00R C 1.2743(5) 0.7398(2) 0.3713(4) 0.0341(17) Uani 1 1 d . . . . .
 H00R H 1.3158 0.7141 0.3836 0.041 Uiso 1 1 calc R . . . .
 C38 C 0.7989(5) 0.4767(2) 0.1369(4) 0.0369(18) Uani 1 1 d . . . . .
 H00S H 0.7231 0.4735 0.1403 0.044 Uiso 1 1 calc R . . . .
 C27 C 0.8496(5) 0.6060(2) 0.1708(4) 0.0295(16) Uani 1 1 d . . . . .
 C00U C 1.2660(6) 0.8162(2) 0.3372(4) 0.0322(16) Uani 1 1 d . . . . .
 C00V C 1.2184(5) 0.6486(2) 0.2970(3) 0.0295(16) Uani 1 1 d . . . . .
 H00V H 1.2543 0.6702 0.2656 0.035 Uiso 1 1 calc R . . . .
 C00W C 1.0862(5) 0.4330(2) 0.4319(4) 0.0342(17) Uani 1 1 d . . . . .
 C10 C 0.7290(5) 0.4726(2) 0.3365(4) 0.0334(17) Uani 1 1 d . . . . .
 H00X H 0.7613 0.4489 0.3085 0.040 Uiso 1 1 calc R . . . .
 C00Y C 1.0997(5) 0.6970(2) 0.3861(4) 0.0305(16) Uani 1 1 d . . . . .
 C7 C 0.7967(5) 0.5377(2) 0.2466(4) 0.0305(16) Uani 1 1 d . . . . .
 C010 C 1.4423(6) 0.4771(2) 0.2323(4) 0.0408(19) Uani 1 1 d . . . . .
 H010 H 1.4565 0.4776 0.2957 0.049 Uiso 1 1 calc R . . . .
 C011 C 1.3076(6) 0.6301(2) 0.1118(4) 0.0419(19) Uani 1 1 d . . . . .
 H011 H 1.2305 0.6314 0.1069 0.050 Uiso 1 1 calc R . . . .
 C25 C 0.6571(6) 0.3104(2) 0.4225(4) 0.0388(18) Uani 1 1 d . . . . .
 H012 H 0.6134 0.2851 0.4242 0.047 Uiso 1 1 calc R . . . .
 C23 C 0.7643(6) 0.3066(2) 0.4045(4) 0.0361(17) Uani 1 1 d . . . . .
 C014 C 1.1023(6) 0.7760(2) 0.3586(4) 0.0396(18) Uani 1 1 d . . . . .
 H014 H 1.0259 0.7758 0.3615 0.048 Uiso 1 1 calc R . . . .
 C015 C 1.3263(6) 0.7781(2) 0.3540(4) 0.0360(17) Uani 1 1 d . . . . .
 H015 H 1.4030 0.7786 0.3535 0.043 Uiso 1 1 calc R . . . .
 C016 C 1.2112(5) 0.4699(2) 0.3294(4) 0.0352(17) Uani 1 1 d . . . . .
 H01A H 1.1861 0.4537 0.2744 0.042 Uiso 1 1 calc R . . . .
 H01B H 1.2786 0.4562 0.3570 0.042 Uiso 1 1 calc R . . . .
 C28 C 0.9285(6) 0.6373(2) 0.1939(4) 0.0391(18) Uani 1 1 d . . . . .
 H017 H 0.9489 0.6432 0.2554 0.047 Uiso 1 1 calc R . . . .
 C018 C 1.1250(5) 0.3547(2) 0.4539(4) 0.0407(19) Uani 1 1 d . . . . .
 H018 H 1.1294 0.3598 0.5166 0.049 Uiso 1 1 calc R . . . .
 C37 C 0.8520(7) 0.4488(2) 0.0825(4) 0.052(2) Uani 1 1 d . . . . .
 H019 H 0.8137 0.4260 0.0505 0.062 Uiso 1 1 calc R . . . .
 C16 C 0.6214(6) 0.8166(2) 0.2717(5) 0.0432(19) Uani 1 1 d . . . . .
 C01B C 1.1540(6) 0.8145(2) 0.3420(4) 0.0373(18) Uani 1 1 d . . . . .
 H01C H 1.1124 0.8404 0.3337 0.045 Uiso 1 1 calc R . . . .
 C01C C 1.5011(6) 0.4498(2) 0.1837(4) 0.0448(19) Uani 1 1 d . . . . .
 H01D H 1.5566 0.4321 0.2131 0.054 Uiso 1 1 calc R . . . .
 C01D C 1.3989(6) 0.4738(2) 0.0491(4) 0.0401(18) Uani 1 1 d . . . . .
 H01E H 1.3829 0.4724 -0.0140 0.048 Uiso 1 1 calc R . . . .
 C01E C 1.2982(5) 0.5333(2) 0.2460(4) 0.0262(15) Uani 1 1 d . . . . .
 C01F C 1.1272(6) 0.3039(2) 0.3312(5) 0.047(2) Uani 1 1 d . . . . .
 C6 C 0.7961(5) 0.5819(2) 0.2411(4) 0.0360(18) Uani 1 1 d . . . . .
 C2 C 0.6494(5) 0.6569(2) 0.3783(4) 0.0333(17) Uani 1 1 d . . . . .
 C11 C 0.6637(5) 0.4697(2) 0.4069(4) 0.0304(16) Uani 1 1 d . . . . .
 C22 C 0.8242(6) 0.3440(2) 0.4038(4) 0.0411(19) Uani 1 1 d . . . . .
 H01J H 0.8978 0.3418 0.3910 0.049 Uiso 1 1 calc R . . . .
 C17 C 0.6475(5) 0.8150(2) 0.3634(4) 0.0432(19) Uani 1 1 d . . . . .
 H01K H 0.6674 0.8409 0.3953 0.052 Uiso 1 1 calc R . . . .
 C01L C 1.2955(5) 0.5773(2) 0.2362(4) 0.0302(16) Uani 1 1 d . . . . .
 C01M C 1.4791(6) 0.4480(2) 0.0904(4) 0.044(2) Uani 1 1 d . . . . .
 H01M H 1.5192 0.4290 0.0561 0.053 Uiso 1 1 calc R . . . .
 C3 C 0.7174(5) 0.6517(2) 0.3118(4) 0.0299(16) Uani 1 1 d . . . . .
 H01N H 0.7461 0.6743 0.2779 0.036 Uiso 1 1 calc R . . . .
 C32 C 0.8163(5) 0.5994(2) 0.0802(4) 0.0388(18) Uani 1 1 d . . . . .
 H01O H 0.7611 0.5789 0.0627 0.047 Uiso 1 1 calc R . . . .
 C01P C 1.1050(5) 0.3391(2) 0.2726(5) 0.0442(19) Uani 1 1 d . . . . .
 H01P H 1.0980 0.3341 0.2098 0.053 Uiso 1 1 calc R . . . .
 C01Q C 1.4722(5) 0.5983(2) 0.1755(4) 0.0387(18) Uani 1 1 d . . . . .
 H01Q H 1.5101 0.5779 0.2144 0.046 Uiso 1 1 calc R . . . .
 C01R C 1.1384(5) 0.3126(2) 0.4223(5) 0.0397(18) Uani 1 1 d . . . . .
 H01R H 1.1554 0.2897 0.4636 0.048 Uiso 1 1 calc R . . . .
 C21 C 0.7831(6) 0.3850(2) 0.4207(4) 0.0416(19) Uani 1 1 d . . . . .
 H01S H 0.8291 0.4097 0.4223 0.050 Uiso 1 1 calc R . . . .
 C01T C 1.0932(5) 0.3805(2) 0.3040(4) 0.0410(19) Uani 1 1 d . . . . .
 H01T H 1.0764 0.4035 0.2628 0.049 Uiso 1 1 calc R . . . .
 C18 C 0.6448(5) 0.7762(2) 0.4089(4) 0.0388(18) Uani 1 1 d . . . . .
 H01U H 0.6636 0.7757 0.4718 0.047 Uiso 1 1 calc R . . . .
 C34 C 0.9653(6) 0.5133(2) 0.1798(4) 0.046(2) Uani 1 1 d . . . . .
 H01V H 1.0055 0.5349 0.2140 0.055 Uiso 1 1 calc R . . . .
 C36 C 0.9624(7) 0.4550(3) 0.0760(5) 0.061(2) Uani 1 1 d . . . . .
 H01W H 0.9994 0.4370 0.0376 0.073 Uiso 1 1 calc R . . . .
 C1 C 0.6140(6) 0.6971(2) 0.4168(4) 0.0377(17) Uani 1 1 d . . . . .
 C4 C 0.7368(5) 0.6065(2) 0.3031(4) 0.0326(17) Uani 1 1 d . . . . .
 C01Z C 1.5295(6) 0.6242(2) 0.1209(4) 0.048(2) Uani 1 1 d . . . . .
 H01Z H 1.6064 0.6220 0.1243 0.058 Uiso 1 1 calc R . . . .
 C13 C 0.6151(5) 0.7382(2) 0.3645(4) 0.0353(17) Uani 1 1 d . . . . .
 C35 C 1.0174(6) 0.4865(3) 0.1239(4) 0.051(2) Uani 1 1 d . . . . .
 H021 H 1.0928 0.4902 0.1192 0.061 Uiso 1 1 calc R . . . .
 C14 C 0.5893(5) 0.7395(2) 0.2728(4) 0.0408(18) Uani 1 1 d . . . . .
 H022 H 0.5706 0.7134 0.2413 0.049 Uiso 1 1 calc R . . . .
 C30 C 0.9450(7) 0.6534(3) 0.0416(5) 0.055(2) Uani 1 1 d . . . . .
 H023 H 0.9776 0.6696 -0.0025 0.066 Uiso 1 1 calc R . . . .
 C024 C 1.4761(7) 0.6533(2) 0.0615(4) 0.056(2) Uani 1 1 d . . . . .
 H024 H 1.5158 0.6708 0.0240 0.067 Uiso 1 1 calc R . . . .
 C29 C 0.9777(6) 0.6600(2) 0.1301(5) 0.047(2) Uani 1 1 d . . . . .
 H025 H 1.0341 0.6801 0.1475 0.057 Uiso 1 1 calc R . . . .
 C15 C 0.5901(5) 0.7781(2) 0.2264(4) 0.0427(19) Uani 1 1 d . . . . .
 H026 H 0.5695 0.7786 0.1638 0.051 Uiso 1 1 calc R . . . .
 C31 C 0.8648(6) 0.6233(3) 0.0152(4) 0.048(2) Uani 1 1 d . . . . .
 H027 H 0.8428 0.6189 -0.0466 0.058 Uiso 1 1 calc R . . . .
 C028 C 1.3635(7) 0.6566(2) 0.0574(4) 0.048(2) Uani 1 1 d . . . . .
 H028 H 1.3255 0.6767 0.0178 0.057 Uiso 1 1 calc R . . . .
 C19 C 0.6223(6) 0.8588(2) 0.2202(4) 0.048(2) Uani 1 1 d . . . . .
 H02G H 0.5481 0.8701 0.2099 0.072 Uiso 1 1 calc GR . . . .
 H02H H 0.6511 0.8537 0.1626 0.072 Uiso 1 1 calc GR . . . .
 H02I H 0.6683 0.8799 0.2549 0.072 Uiso 1 1 calc GR . . . .
 C02A C 1.3223(6) 0.8571(2) 0.3166(4) 0.0448(19) Uani 1 1 d . . . . .
 H02A H 1.3930 0.8584 0.3521 0.067 Uiso 1 1 calc GR . . . .
 H02B H 1.2780 0.8820 0.3313 0.067 Uiso 1 1 calc GR . . . .
 H02C H 1.3328 0.8578 0.2528 0.067 Uiso 1 1 calc GR . . . .
 C24 C 0.8130(6) 0.2629(2) 0.3870(4) 0.047(2) Uani 1 1 d . . . . .
 H02J H 0.7624 0.2400 0.4008 0.071 Uiso 1 1 calc GR . . . .
 H02K H 0.8816 0.2595 0.4250 0.071 Uiso 1 1 calc GR . . . .
 H02L H 0.8267 0.2610 0.3240 0.071 Uiso 1 1 calc GR . . . .
 C02C C 1.1371(6) 0.2587(2) 0.2959(5) 0.059(2) Uani 1 1 d . . . . .
 H02D H 1.0653 0.2449 0.2896 0.089 Uiso 1 1 calc GR . . . .
 H02E H 1.1864 0.2418 0.3376 0.089 Uiso 1 1 calc GR . . . .
 H02F H 1.1658 0.2598 0.2374 0.089 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 O2 C12 1.244(7) . ?
 O002 C00W 1.239(6) . ?
 O003 C00Y 1.239(7) . ?
 O1 C1 1.237(6) . ?
 N1 H005 0.8800 . ?
 N1 C5 1.379(7) . ?
 N1 C2 1.366(7) . ?
 N006 H006 0.8597 . ?
 N006 C00B 1.378(7) . ?
 N006 C00L 1.381(7) . ?
 N007 H007 0.8800 . ?
 N007 C009 1.395(7) . ?
 N007 C00A 1.373(7) . ?
 N2 H008 0.8800 . ?
 N2 C8 1.374(7) . ?
 N2 C11 1.393(7) . ?
 C009 C00W 1.431(8) . ?
 C009 C016 1.383(7) . ?
 C00A C00B 1.387(8) . ?
 C00A C00Q 1.423(8) . ?
 C00B C00J 1.417(7) . ?
 C9 C8 1.403(8) . ?
 C9 C10 1.403(8) . ?
 C9 C7 1.449(8) . ?
 C12 C20 1.482(8) . ?
 C12 C11 1.460(8) . ?
 C00E C00N 1.394(8) . ?
 C00E C010 1.381(9) . ?
 C00E C01E 1.502(8) . ?
 C00F C00W 1.484(8) . ?
 C00F C018 1.386(8) . ?
 C00F C01T 1.392(8) . ?
 C33 C38 1.387(8) . ?
 C33 C7 1.502(8) . ?
 C33 C34 1.383(9) . ?
 C20 C26 1.398(8) . ?
 C20 C21 1.407(9) . ?
 C00I C00R 1.417(8) . ?
 C00I C00Y 1.503(8) . ?
 C00I C014 1.366(8) . ?
 C00J C00V 1.428(8) . ?
 C00J C01L 1.415(8) . ?
 C00K C011 1.400(9) . ?
 C00K C01L 1.504(8) . ?
 C00K C01Q 1.370(8) . ?
 C00L C00V 1.370(7) . ?
 C00L C00Y 1.463(8) . ?
 C8 C5 1.393(8) . ?
 C00N H00N 0.9500 . ?
 C00N C01D 1.392(8) . ?
 C26 H00O 0.9500 . ?
 C26 C25 1.409(8) . ?
 C5 C4 1.433(8) . ?
 C00Q C016 1.405(8) . ?
 C00Q C01E 1.445(8) . ?
 C00R H00R 0.9500 . ?
 C00R C015 1.382(8) . ?
 C38 H00S 0.9500 . ?
 C38 C37 1.394(8) . ?
 C27 C28 1.391(9) . ?
 C27 C6 1.498(8) . ?
 C27 C32 1.397(8) . ?
 C00U C015 1.401(8) . ?
 C00U C01B 1.396(9) . ?
 C00U C02A 1.488(8) . ?
 C00V H00V 0.9500 . ?
 C10 H00X 0.9500 . ?
 C10 C11 1.395(7) . ?
 C7 C6 1.364(8) . ?
 C010 H010 0.9500 . ?
 C010 C01C 1.368(8) . ?
 C011 H011 0.9500 . ?
 C011 C028 1.386(8) . ?
 C25 H012 0.9500 . ?
 C25 C23 1.383(8) . ?
 C23 C22 1.370(9) . ?
 C23 C24 1.509(8) . ?
 C014 H014 0.9500 . ?
 C014 C01B 1.383(8) . ?
 C015 H015 0.9500 . ?
 C016 H01A 0.9900 . ?
 C016 H01B 0.9900 . ?
 C28 H017 0.9500 . ?
 C28 C29 1.375(8) . ?
 C018 H018 0.9500 . ?
 C018 C01R 1.399(8) . ?
 C37 H019 0.9500 . ?
 C37 C36 1.392(10) . ?
 C16 C17 1.384(9) . ?
 C16 C15 1.402(9) . ?
 C16 C19 1.515(9) . ?
 C01B H01C 0.9500 . ?
 C01C H01D 0.9500 . ?
 C01C C01M 1.403(8) . ?
 C01D H01E 0.9500 . ?
 C01D C01M 1.372(9) . ?
 C01E C01L 1.363(8) . ?
 C01F C01P 1.408(9) . ?
 C01F C01R 1.386(9) . ?
 C01F C02C 1.501(9) . ?
 C6 C4 1.454(8) . ?
 C2 C3 1.376(7) . ?
 C2 C1 1.453(8) . ?
 C22 H01J 0.9500 . ?
 C22 C21 1.395(9) . ?
 C17 H01K 0.9500 . ?
 C17 C18 1.379(9) . ?
 C01M H01M 0.9500 . ?
 C3 H01N 0.9500 . ?
 C3 C4 1.423(8) . ?
 C32 H01O 0.9500 . ?
 C32 C31 1.403(8) . ?
 C01P H01P 0.9500 . ?
 C01P C01T 1.374(8) . ?
 C01Q H01Q 0.9500 . ?
 C01Q C01Z 1.389(8) . ?
 C01R H01R 0.9500 . ?
 C21 H01S 0.9500 . ?
 C01T H01T 0.9500 . ?
 C18 H01U 0.9500 . ?
 C18 C13 1.381(9) . ?
 C34 H01V 0.9500 . ?
 C34 C35 1.381(9) . ?
 C36 H01W 0.9500 . ?
 C36 C35 1.352(10) . ?
 C1 C13 1.491(8) . ?
 C01Z H01Z 0.9500 . ?
 C01Z C024 1.385(10) . ?
 C13 C14 1.383(8) . ?
 C35 H021 0.9500 . ?
 C14 H022 0.9500 . ?
 C14 C15 1.379(9) . ?
 C30 H023 0.9500 . ?
 C30 C29 1.367(9) . ?
 C30 C31 1.387(10) . ?
 C024 H024 0.9500 . ?
 C024 C028 1.392(10) . ?
 C29 H025 0.9500 . ?
 C15 H026 0.9500 . ?
 C31 H027 0.9500 . ?
 C028 H028 0.9500 . ?
 C19 H02G 0.9800 . ?
 C19 H02H 0.9800 . ?
 C19 H02I 0.9800 . ?
 C02A H02A 0.9800 . ?
 C02A H02B 0.9800 . ?
 C02A H02C 0.9800 . ?
 C24 H02J 0.9800 . ?
 C24 H02K 0.9800 . ?
 C24 H02L 0.9800 . ?
 C02C H02D 0.9800 . ?
 C02C H02E 0.9800 . ?
 C02C H02F 0.9800 . ?

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
 C5 N1 H005 124.7 . . ?
 C2 N1 H005 124.7 . . ?
 C2 N1 C5 110.6(5) . . ?
 C00B N006 H006 113.6 . . ?
 C00B N006 C00L 108.7(5) . . ?
 C00L N006 H006 113.6 . . ?
 C009 N007 H007 125.6 . . ?
 C00A N007 H007 125.6 . . ?
 C00A N007 C009 108.8(5) . . ?
 C8 N2 H008 126.2 . . ?
 C8 N2 C11 107.6(5) . . ?
 C11 N2 H008 126.2 . . ?
 N007 C009 C00W 121.6(5) . . ?
 C016 C009 N007 108.1(5) . . ?
 C016 C009 C00W 130.2(6) . . ?
 N007 C00A C00B 132.2(6) . . ?
 N007 C00A C00Q 108.0(6) . . ?
 C00B C00A C00Q 119.6(5) . . ?
 N006 C00B C00A 133.1(5) . . ?
 N006 C00B C00J 108.1(5) . . ?
 C00A C00B C00J 118.7(5) . . ?
 C8 C9 C10 106.1(5) . . ?
 C8 C9 C7 122.3(6) . . ?
 C10 C9 C7 131.7(6) . . ?
 O2 C12 C20 123.1(6) . . ?
 O2 C12 C11 119.7(6) . . ?
 C11 C12 C20 117.1(6) . . ?
 C00N C00E C01E 120.3(6) . . ?
 C010 C00E C00N 118.7(6) . . ?
 C010 C00E C01E 120.9(5) . . ?
 C018 C00F C00W 119.3(6) . . ?
 C018 C00F C01T 118.1(6) . . ?
 C01T C00F C00W 122.3(6) . . ?
 C38 C33 C7 120.1(6) . . ?
 C34 C33 C38 118.5(6) . . ?
 C34 C33 C7 121.4(6) . . ?
 C26 C20 C12 118.9(6) . . ?
 C26 C20 C21 116.9(6) . . ?
 C21 C20 C12 124.2(6) . . ?
 C00R C00I C00Y 122.4(6) . . ?
 C014 C00I C00R 118.7(6) . . ?
 C014 C00I C00Y 118.9(6) . . ?
 C00B C00J C00V 106.1(5) . . ?
 C01L C00J C00B 121.8(6) . . ?
 C01L C00J C00V 132.1(6) . . ?
 C011 C00K C01L 118.4(6) . . ?
 C01Q C00K C011 118.1(6) . . ?
 C01Q C00K C01L 123.6(6) . . ?
 N006 C00L C00Y 121.2(5) . . ?
 C00V C00L N006 109.1(6) . . ?
 C00V C00L C00Y 129.3(6) . . ?
 N2 C8 C9 109.8(6) . . ?
 N2 C8 C5 131.6(5) . . ?
 C5 C8 C9 118.7(6) . . ?
 C00E C00N H00N 120.0 . . ?
 C01D C00N C00E 120.0(6) . . ?
 C01D C00N H00N 120.0 . . ?
 C20 C26 H00O 119.1 . . ?
 C20 C26 C25 121.8(6) . . ?
 C25 C26 H00O 119.1 . . ?
 N1 C5 C8 134.1(6) . . ?
 N1 C5 C4 106.0(6) . . ?
 C8 C5 C4 119.9(6) . . ?
 C00A C00Q C01E 120.8(6) . . ?
 C016 C00Q C00A 106.6(5) . . ?
 C016 C00Q C01E 132.6(6) . . ?
 C00I C00R H00R 119.7 . . ?
 C015 C00R C00I 120.7(6) . . ?
 C015 C00R H00R 119.7 . . ?
 C33 C38 H00S 119.4 . . ?
 C33 C38 C37 121.1(6) . . ?
 C37 C38 H00S 119.4 . . ?
 C28 C27 C6 121.0(5) . . ?
 C28 C27 C32 118.5(6) . . ?
 C32 C27 C6 120.4(6) . . ?
 C015 C00U C02A 119.8(6) . . ?
 C01B C00U C015 118.3(6) . . ?
 C01B C00U C02A 121.9(6) . . ?
 C00J C00V H00V 126.1 . . ?
 C00L C00V C00J 107.9(5) . . ?
 C00L C00V H00V 126.1 . . ?
 O002 C00W C009 122.6(6) . . ?
 O002 C00W C00F 120.6(6) . . ?
 C009 C00W C00F 116.8(5) . . ?
 C9 C10 H00X 125.8 . . ?
 C11 C10 C9 108.4(6) . . ?
 C11 C10 H00X 125.8 . . ?
 O003 C00Y C00I 120.3(6) . . ?
 O003 C00Y C00L 121.0(6) . . ?
 C00L C00Y C00I 118.6(5) . . ?
 C9 C7 C33 117.0(6) . . ?
 C6 C7 C9 119.5(5) . . ?
 C6 C7 C33 123.5(5) . . ?
 C00E C010 H010 119.2 . . ?
 C01C C010 C00E 121.6(6) . . ?
 C01C C010 H010 119.2 . . ?
 C00K C011 H011 119.1 . . ?
 C028 C011 C00K 121.9(7) . . ?
 C028 C011 H011 119.1 . . ?
 C26 C25 H012 119.7 . . ?
 C23 C25 C26 120.5(6) . . ?
 C23 C25 H012 119.7 . . ?
 C25 C23 C24 121.0(6) . . ?
 C22 C23 C25 117.5(7) . . ?
 C22 C23 C24 121.5(6) . . ?
 C00I C014 H014 119.6 . . ?
 C00I C014 C01B 120.8(6) . . ?
 C01B C014 H014 119.6 . . ?
 C00R C015 C00U 120.0(6) . . ?
 C00R C015 H015 120.0 . . ?
 C00U C015 H015 120.0 . . ?
 C009 C016 C00Q 108.5(6) . . ?
 C009 C016 H01A 110.0 . . ?
 C009 C016 H01B 110.0 . . ?
 C00Q C016 H01A 110.0 . . ?
 C00Q C016 H01B 110.0 . . ?
 H01A C016 H01B 108.4 . . ?
 C27 C28 H017 119.1 . . ?
 C29 C28 C27 121.8(6) . . ?
 C29 C28 H017 119.1 . . ?
 C00F C018 H018 119.4 . . ?
 C00F C018 C01R 121.1(6) . . ?
 C01R C018 H018 119.4 . . ?
 C38 C37 H019 120.7 . . ?
 C36 C37 C38 118.5(7) . . ?
 C36 C37 H019 120.7 . . ?
 C17 C16 C15 118.7(7) . . ?
 C17 C16 C19 121.6(7) . . ?
 C15 C16 C19 119.6(6) . . ?
 C00U C01B H01C 119.4 . . ?
 C014 C01B C00U 121.3(6) . . ?
 C014 C01B H01C 119.4 . . ?
 C010 C01C H01D 120.1 . . ?
 C010 C01C C01M 119.8(7) . . ?
 C01M C01C H01D 120.1 . . ?
 C00N C01D H01E 119.7 . . ?
 C01M C01D C00N 120.7(6) . . ?
 C01M C01D H01E 119.7 . . ?
 C00Q C01E C00E 117.7(6) . . ?
 C01L C01E C00E 123.3(5) . . ?
 C01L C01E C00Q 118.8(5) . . ?
 C01P C01F C02C 120.8(7) . . ?
 C01R C01F C01P 117.6(7) . . ?
 C01R C01F C02C 121.6(7) . . ?
 C7 C6 C27 122.5(5) . . ?
 C7 C6 C4 118.8(6) . . ?
 C4 C6 C27 118.6(6) . . ?
 N1 C2 C3 108.8(6) . . ?
 N1 C2 C1 122.7(5) . . ?
 C3 C2 C1 128.1(6) . . ?
 N2 C11 C12 121.3(5) . . ?
 N2 C11 C10 108.1(5) . . ?
 C10 C11 C12 130.2(6) . . ?
 C23 C22 H01J 118.2 . . ?
 C23 C22 C21 123.5(7) . . ?
 C21 C22 H01J 118.2 . . ?
 C16 C17 H01K 119.7 . . ?
 C18 C17 C16 120.5(7) . . ?
 C18 C17 H01K 119.7 . . ?
 C00J C01L C00K 116.1(6) . . ?
 C01E C01L C00J 120.1(5) . . ?
 C01E C01L C00K 123.8(5) . . ?
 C01C C01M H01M 120.4 . . ?
 C01D C01M C01C 119.3(6) . . ?
 C01D C01M H01M 120.4 . . ?
 C2 C3 H01N 126.3 . . ?
 C2 C3 C4 107.5(5) . . ?
 C4 C3 H01N 126.3 . . ?
 C27 C32 H01O 120.1 . . ?
 C27 C32 C31 119.8(7) . . ?
 C31 C32 H01O 120.1 . . ?
 C01F C01P H01P 119.3 . . ?
 C01T C01P C01F 121.4(7) . . ?
 C01T C01P H01P 119.3 . . ?
 C00K C01Q H01Q 119.6 . . ?
 C00K C01Q C01Z 120.8(7) . . ?
 C01Z C01Q H01Q 119.6 . . ?
 C018 C01R H01R 119.6 . . ?
 C01F C01R C018 120.7(6) . . ?
 C01F C01R H01R 119.6 . . ?
 C20 C21 H01S 120.2 . . ?
 C22 C21 C20 119.6(7) . . ?
 C22 C21 H01S 120.2 . . ?
 C00F C01T H01T 119.5 . . ?
 C01P C01T C00F 120.9(7) . . ?
 C01P C01T H01T 119.5 . . ?
 C17 C18 H01U 119.5 . . ?
 C17 C18 C13 121.0(6) . . ?
 C13 C18 H01U 119.5 . . ?
 C33 C34 H01V 119.8 . . ?
 C35 C34 C33 120.5(7) . . ?
 C35 C34 H01V 119.8 . . ?
 C37 C36 H01W 119.7 . . ?
 C35 C36 C37 120.6(7) . . ?
 C35 C36 H01W 119.7 . . ?
 O1 C1 C2 119.8(6) . . ?
 O1 C1 C13 120.5(6) . . ?
 C2 C1 C13 119.7(5) . . ?
 C5 C4 C6 120.8(6) . . ?
 C3 C4 C5 107.0(5) . . ?
 C3 C4 C6 132.1(6) . . ?
 C01Q C01Z H01Z 119.6 . . ?
 C024 C01Z C01Q 120.9(7) . . ?
 C024 C01Z H01Z 119.6 . . ?
 C18 C13 C1 118.9(6) . . ?
 C18 C13 C14 118.7(6) . . ?
 C14 C13 C1 122.4(6) . . ?
 C34 C35 H021 119.6 . . ?
 C36 C35 C34 120.8(7) . . ?
 C36 C35 H021 119.6 . . ?
 C13 C14 H022 119.5 . . ?
 C15 C14 C13 121.1(7) . . ?
 C15 C14 H022 119.5 . . ?
 C29 C30 H023 119.6 . . ?
 C29 C30 C31 120.9(6) . . ?
 C31 C30 H023 119.6 . . ?
 C01Z C024 H024 120.4 . . ?
 C01Z C024 C028 119.2(7) . . ?
 C028 C024 H024 120.4 . . ?
 C28 C29 H025 120.3 . . ?
 C30 C29 C28 119.5(7) . . ?
 C30 C29 H025 120.3 . . ?
 C16 C15 H026 120.0 . . ?
 C14 C15 C16 119.9(6) . . ?
 C14 C15 H026 120.0 . . ?
 C32 C31 H027 120.2 . . ?
 C30 C31 C32 119.6(7) . . ?
 C30 C31 H027 120.2 . . ?
 C011 C028 C024 119.0(7) . . ?
 C011 C028 H028 120.5 . . ?
 C024 C028 H028 120.5 . . ?
 C16 C19 H02G 109.5 . . ?
 C16 C19 H02H 109.5 . . ?
 C16 C19 H02I 109.5 . . ?
 H02G C19 H02H 109.5 . . ?
 H02G C19 H02I 109.5 . . ?
 H02H C19 H02I 109.5 . . ?
 C00U C02A H02A 109.5 . . ?
 C00U C02A H02B 109.5 . . ?
 C00U C02A H02C 109.5 . . ?
 H02A C02A H02B 109.5 . . ?
 H02A C02A H02C 109.5 . . ?
 H02B C02A H02C 109.5 . . ?
 C23 C24 H02J 109.5 . . ?
 C23 C24 H02K 109.5 . . ?
 C23 C24 H02L 109.5 . . ?
 H02J C24 H02K 109.5 . . ?
 H02J C24 H02L 109.5 . . ?
 H02K C24 H02L 109.5 . . ?
 C01F C02C H02D 109.5 . . ?
 C01F C02C H02E 109.5 . . ?
 C01F C02C H02F 109.5 . . ?
 H02D C02C H02E 109.5 . . ?
 H02D C02C H02F 109.5 . . ?
 H02E C02C H02F 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.238
_oxdiff_exptl_absorpt_empirical_full_min  0.779
