Tailored homo- and hetero- lanthanide porphyrin dimers: a synthetic strategy for integrating multiple spintronic functionalities into a single molecule.
Le Roy, Jennifer J.; Cremers, Jonathan; Thomlinson, Isabel A.; Slota, Michael; Myers, William K.; Horton, Peter H.; Coles, Simon J.; Anderson, Harry L.; Bogani, Lapo; Chemical science 9 (2018) 8474–8481; doi:10.1039/c8sc03762k

data_1550077
_publ_section_title
;
 Tailored homo- and hetero- lanthanide porphyrin dimers: a synthetic
 strategy for integrating multiple spintronic functionalities into a
 single molecule.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              8474
_journal_page_last               8481
_journal_paper_doi               10.1039/c8sc03762k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '0.25(C356 H500 Co4 Dy4 N24 O36 P12 Si8)'
_chemical_formula_sum            'C89 H125 Co Dy N6 O9 P3 Si2'
_chemical_formula_weight         1793.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                73.821(2)
_cell_angle_beta                 89.254(2)
_cell_angle_gamma                86.9650(10)
_cell_formula_units_Z            4
_cell_length_a                   16.1981(3)
_cell_length_b                   23.3852(4)
_cell_length_c                   25.4730(5)
_cell_measurement_reflns_used    60003
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0030
_cell_measurement_theta_min      2.1280
_cell_volume                     9253.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -33.00  94.00   1.00   35.00    --    5.00  57.00   0.00  127
  2  \w   -109.00  21.00   1.00   35.00    --  -19.60 -72.00   0.00  130
  3  \w   -109.00  19.00   1.00   35.00    --  -19.60 -38.00  90.00  128
  4  \w   -109.00  21.00   1.00   35.00    --  -19.60 -72.00  90.00  130
  5  \w    -60.00  70.00   1.00   35.00    --  -19.60  72.00 -60.00  130
  6  \w   -109.00  19.00   1.00   35.00    --  -19.60 -57.00 -60.00  128
  7  \w    -60.00  70.00   1.00   35.00    --  -19.60  72.00 -30.00  130
  8  \w   -109.00  19.00   1.00   35.00    --  -19.60 -57.00-150.00  128
  9  \w    -58.00  21.00   1.00   35.00    --  -19.60  57.00 150.00   79
;
_diffrn_measurement_device       'four-circle \k goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218935000
_diffrn_orient_matrix_UB_12      0.0234360000
_diffrn_orient_matrix_UB_13      -0.0173583000
_diffrn_orient_matrix_UB_21      -0.0062834000
_diffrn_orient_matrix_UB_22      -0.0118938000
_diffrn_orient_matrix_UB_23      -0.0223046000
_diffrn_orient_matrix_UB_31      -0.0374709000
_diffrn_orient_matrix_UB_32      0.0175877000
_diffrn_orient_matrix_UB_33      -0.0064623000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            201316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             3756
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of methanol and DCM by as supplied'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.015
_refine_diff_density_max         4.089
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2472
_refine_ls_number_reflns         42360
_refine_ls_number_restraints     5794
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+52.5851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33616
_reflns_number_total             42360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03762k2.cif
_cod_data_source_block           P1starDy
_cod_depositor_comments
'Adding full bibliography for 1550065--1550077.cif.'
_cod_database_code               1550077
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C89 H125 Co Dy N6 O9 P3 Si2'
_chemical_oxdiff_usercomment     Dy-Por-CN
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Restrained distances
 C53-C54 = C67-C69 = C70-C72 = C253-C254 = C264-C265 = C267-C268 = C267-C269
 1.54 with sigma of 0.02
 C270-C272
 1.54 with sigma of 0.02
 C66-N6 = C66A-N6A = C66B-N6B
 1.19 with sigma of 0.02
 O304-C301 = O305-C303 = O306-C305 = O307-C307 = O308-C309 = O309-C311
 1.44 with sigma of 0.02
 C301-C302 = C303-C304 = C305-C306 = C307-C308 = C309-C310 = C311-C312
 1.54 with sigma of 0.02
 O504-C501 = O505-C503 = O506-C505 = O507-C507 = O508-C509 = O509-C511
 1.44 with sigma of 0.02
 C501-C502 = C503-C504 = C505-C506 = C507-C508 = C509-C510 = C511-C512
 1.54 with sigma of 0.02
 C67A-C68A = C67A-C69A = C67B-C68B = C67B-C69B
 1.54 with sigma of 0.02
 C24-Si2 \\sim C24-Si2A \\sim C24-Si2B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(Si2) = Uanis(Si2A) = Uanis(Si2B)
Uanis(N6) = Uanis(C66) = Uanis(C65)
Uanis(N6A) = Uanis(C66A) = Uanis(C65A)
Uanis(N6B) = Uanis(C66B) = Uanis(C65B)
Uiso(O404) = Uiso(C401) = Uiso(C402)
Uiso(O405) = Uiso(C403) = Uiso(C404)
Uiso(O406) = Uiso(C405) = Uiso(C406)
Uiso(O407) = Uiso(C407) = Uiso(C408)
Uiso(O408) = Uiso(C409) = Uiso(C410)
Uiso(O409) = Uiso(C411) = Uiso(C412)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{Si21, Si22, N201, N202, N203, N204, N205, N206, C201, C202, C203, C204, C205,
C206, C207, C208, C209, C210, C211, C212, C213, C214, C215, C216, C217, C218,
C219, C220, C221, C222, C223, C224, C225, C226, C227, C228, C229, C230, C231,
C232, C233, C234, C235, C236, C237, C238, C239, C240, C241, C242, C243, C244,
C245, C246, C247, C248, C249, C250, C251, C252, C253, C254, C255, C256, C257,
C258, C259, C260, C261, C262, C263, C264, C265, C266, C267, C268, C269, C270,
C271, C272} sigma for 1-2: 0.02, 1-3: 0.04
as
{Si1, Si2, N1, N2, N3, N4, N5, N6, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10,
C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26,
C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42,
C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58,
C59, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72}
{P101, P102, P103, O101, O102, O103, O104, O105, O106, O107, O108, O109, C101,
C102, C103, C104, C105, C106, C107, C108, C109, C110, C111, C112} sigma for
1-2: 0.02, 1-3: 0.04
as
{P401, P402, P403, O401, O402, O403, O404, O405, O406, O407, O408, O409, C401,
C402, C403, C404, C405, C406, C407, C408, C409, C410, C411, C412}
{P301, P302, P303, O301, O302, O303, O304, O305, O306, O307, O308, O309, C301,
C302, C303, C304, C305, C306, C307, C308, C309, C310, C311, C312} sigma for
1-2: 0.02, 1-3: 0.04
as
{P501, P502, P503, O501, O502, O503, O504, O505, O506, O507, O508, O509, C501,
C502, C503, C504, C505, C506, C507, C508, C509, C510, C511, C512}
{Si2, N6, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72} sigma for 1-2:
0.02, 1-3: 0.04
as
{Si2A, N6A, C63A, C64A, C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A}
{Si2, N6, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72} sigma for 1-2:
0.02, 1-3: 0.04
as
{Si2B, N6B, C63B, C64B, C65B, C66B, C67B, C68B, C69B, C70B, C71B, C72B}
6. Others
 1*[Sof(Si2A)+Sof(N6A)+Sof(C63A)+Sof(H63C)+Sof(H63D)+Sof(C64A)+Sof(H64C)+
 Sof(H64D)+Sof(C65A)+Sof(H65C)+Sof(H65D)+Sof(C66A)+Sof(C67A)+Sof(H67A)+
 Sof(C68A)+Sof(H68D)+Sof(H68E)+Sof(H68F)+Sof(C69A)+Sof(H69D)+Sof(H69E)+
 Sof(H69F)+Sof(C70A)+Sof(H70A)+Sof(C71A)+Sof(H71D)+Sof(H71E)+Sof(H71F)+
 Sof(C72A)+Sof(H72D)+Sof(H72E)+Sof(H72F)]+1*[Sof(Si2)+Sof(N6)+Sof(C63)+
 Sof(H63A)+Sof(H63B)+Sof(C64)+Sof(H64A)+Sof(H64B)+Sof(C65)+Sof(H65A)+Sof(H65B)+
 Sof(C66)+Sof(C67)+Sof(H67)+Sof(C68)+Sof(H68A)+Sof(H68B)+Sof(H68C)+Sof(C69)+
 Sof(H69A)+Sof(H69B)+Sof(H69C)+Sof(C70)+Sof(H70)+Sof(C71)+Sof(H71A)+Sof(H71B)+
 Sof(H71C)+Sof(C72)+Sof(H72A)+Sof(H72B)+Sof(H72C)]+1*[Sof(Si2B)+Sof(N6B)+
 Sof(C63B)+Sof(H63E)+Sof(H63F)+Sof(C64B)+Sof(H64E)+Sof(H64F)+Sof(C65B)+
 Sof(H65E)+Sof(H65F)+Sof(C66B)+Sof(C67B)+Sof(H67B)+Sof(C68B)+Sof(H68G)+
 Sof(H68H)+Sof(H68I)+Sof(C69B)+Sof(H69G)+Sof(H69H)+Sof(H69I)+Sof(C70B)+
 Sof(H70B)+Sof(C71B)+Sof(H71G)+Sof(H71H)+Sof(H71I)+Sof(C72B)+Sof(H72G)+
 Sof(H72H)+Sof(H72I)]=1 with esd of 0.00001
 Sof(P501)=Sof(P502)=Sof(P503)=Sof(O501)=Sof(O502)=Sof(O503)=Sof(O504)=
 Sof(O505)=Sof(O506)=Sof(O507)=Sof(O508)=Sof(O509)=Sof(C501)=Sof(H50D)=
 Sof(H50E)=Sof(C502)=Sof(H50F)=Sof(H50G)=Sof(H50H)=Sof(C503)=Sof(H50I)=
 Sof(H50J)=Sof(C504)=Sof(H50K)=Sof(H50L)=Sof(H50M)=Sof(C505)=Sof(H50N)=
 Sof(H50O)=Sof(C506)=Sof(H50P)=Sof(H50Q)=Sof(H50R)=Sof(C507)=Sof(H50S)=
 Sof(H50T)=Sof(C508)=Sof(H50U)=Sof(H50V)=Sof(H50W)=Sof(C509)=Sof(H50X)=
 Sof(H50Y)=Sof(C510)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C511)=Sof(H51G)=
 Sof(H51H)=Sof(C512)=Sof(H51I)=Sof(H51J)=Sof(H51K)=1-FVAR(1)
 Sof(P301)=Sof(P302)=Sof(P303)=Sof(O301)=Sof(O302)=Sof(O303)=Sof(O304)=
 Sof(O305)=Sof(O306)=Sof(O307)=Sof(O308)=Sof(O309)=Sof(C301)=Sof(H30A)=
 Sof(H30B)=Sof(C302)=Sof(H30C)=Sof(H30D)=Sof(H30E)=Sof(C303)=Sof(H30F)=
 Sof(H30G)=Sof(C304)=Sof(H30H)=Sof(H30I)=Sof(H30J)=Sof(C305)=Sof(H30K)=
 Sof(H30L)=Sof(C306)=Sof(H30M)=Sof(H30N)=Sof(H30O)=Sof(C307)=Sof(H30P)=
 Sof(H30Q)=Sof(C308)=Sof(H30R)=Sof(H30S)=Sof(H30T)=Sof(C309)=Sof(H30U)=
 Sof(H30V)=Sof(C310)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C311)=Sof(H31D)=
 Sof(H31E)=Sof(C312)=Sof(H31F)=Sof(H31G)=Sof(H31H)=FVAR(1)
 Sof(P401)=Sof(P402)=Sof(P403)=Sof(O401)=Sof(O402)=Sof(O403)=Sof(O404)=
 Sof(O405)=Sof(O406)=Sof(O407)=Sof(O408)=Sof(O409)=Sof(C401)=Sof(H40A)=
 Sof(H40B)=Sof(C402)=Sof(H40C)=Sof(H40D)=Sof(H40E)=Sof(C403)=Sof(H40F)=
 Sof(H40G)=Sof(C404)=Sof(H40H)=Sof(H40I)=Sof(H40J)=Sof(C405)=Sof(H40K)=
 Sof(H40L)=Sof(C406)=Sof(H40M)=Sof(H40N)=Sof(H40O)=Sof(C407)=Sof(H40P)=
 Sof(H40Q)=Sof(C408)=Sof(H40R)=Sof(H40S)=Sof(H40T)=Sof(C409)=Sof(H40U)=
 Sof(H40V)=Sof(C410)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C411)=Sof(H41D)=
 Sof(H41E)=Sof(C412)=Sof(H41F)=Sof(H41G)=Sof(H41H)=1-FVAR(2)
 Sof(P101)=Sof(P102)=Sof(P103)=Sof(O101)=Sof(O102)=Sof(O103)=Sof(O104)=
 Sof(O105)=Sof(O106)=Sof(O107)=Sof(O108)=Sof(O109)=Sof(C101)=Sof(H10A)=
 Sof(H10B)=Sof(C102)=Sof(H10C)=Sof(H10D)=Sof(H10E)=Sof(C103)=Sof(H10F)=
 Sof(H10G)=Sof(C104)=Sof(H10H)=Sof(H10I)=Sof(H10J)=Sof(C105)=Sof(H10K)=
 Sof(H10L)=Sof(C106)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C107)=Sof(H10P)=
 Sof(H10Q)=Sof(C108)=Sof(H10R)=Sof(H10S)=Sof(H10T)=Sof(C109)=Sof(H10U)=
 Sof(H10V)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=
 Sof(H11E)=Sof(C112)=Sof(H11F)=Sof(H11G)=Sof(H11H)=FVAR(2)
 Sof(Si2A)=Sof(N6A)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=
 Sof(H64D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(C67A)=Sof(H67A)=
 Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=FVAR(3)
 Sof(Si2)=Sof(N6)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68A)=
 Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 FVAR(4)
 Sof(Si2B)=Sof(N6B)=Sof(C63B)=Sof(H63E)=Sof(H63F)=Sof(C64B)=Sof(H64E)=
 Sof(H64F)=Sof(C65B)=Sof(H65E)=Sof(H65F)=Sof(C66B)=Sof(C67B)=Sof(H67B)=
 Sof(C68B)=Sof(H68G)=Sof(H68H)=Sof(H68I)=Sof(C69B)=Sof(H69G)=Sof(H69H)=
 Sof(H69I)=Sof(C70B)=Sof(H70B)=Sof(C71B)=Sof(H71G)=Sof(H71H)=Sof(H71I)=
 Sof(C72B)=Sof(H72G)=Sof(H72H)=Sof(H72I)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C57(H57), C60(H60), C67(H67), C70(H70), C257(H257), C260(H260), C267(H267),
 C270(H270), C67A(H67A), C70A(H70A), C67B(H67B), C70B(H70B)
7.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C101(H10A,H10B), C103(H10F,H10G), C105(H10K,H10L),
 C107(H10P,H10Q), C109(H10U,H10V), C111(H11D,H11E), C401(H40A,H40B), C403(H40F,
 H40G), C405(H40K,H40L), C407(H40P,H40Q), C409(H40U,H40V), C411(H41D,H41E),
 C253(H25J,H25K), C254(H25L,H25M), C255(H25N,H25O), C263(H26G,H26H), C264(H26I,
 H26J), C265(H26K,H26L), C301(H30A,H30B), C303(H30F,H30G), C305(H30K,H30L),
 C307(H30P,H30Q), C309(H30U,H30V), C311(H31D,H31E), C501(H50D,H50E), C503(H50I,
 H50J), C505(H50N,H50O), C507(H50S,H50T), C509(H50X,H50Y), C511(H51G,H51H),
 C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C63B(H63E,H63F), C64B(H64E,
 H64F), C65B(H65E,H65F)
7.c Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C102(H10C,H10D,H10E), C104(H10H,H10I,H10J),
 C106(H10M,H10N,H10O), C108(H10R,H10S,H10T), C110(H11A,H11B,H11C), C112(H11F,
 H11G,H11H), C402(H40C,H40D,H40E), C404(H40H,H40I,H40J), C406(H40M,H40N,H40O),
 C408(H40R,H40S,H40T), C410(H41A,H41B,H41C), C412(H41F,H41G,H41H), C232(H23A,
 H23B,H23C), C233(H23D,H23E,H23F), C234(H23G,H23H,H23I), C236(H23J,H23K,H23L),
 C237(H23M,H23N,H23O), C238(H23P,H23Q,H23R), C246(H24A,H24B,H24C), C247(H24D,
 H24E,H24F), C248(H24G,H24H,H24I), C250(H25A,H25B,H25C), C251(H25D,H25E,H25F),
 C252(H25G,H25H,H25I), C258(H25P,H25Q,H25R), C259(H25S,H25T,H25U), C261(H26A,
 H26B,H26C), C262(H26D,H26E,H26F), C268(H26M,H26N,H26O), C269(H26P,H26Q,H26R),
 C271(H27A,H27B,H27C), C272(H27D,H27E,H27F), C302(H30C,H30D,H30E), C304(H30H,
 H30I,H30J), C306(H30M,H30N,H30O), C308(H30R,H30S,H30T), C310(H31A,H31B,H31C),
 C312(H31F,H31G,H31H), C502(H50F,H50G,H50H), C504(H50K,H50L,H50M), C506(H50P,
 H50Q,H50R), C508(H50U,H50V,H50W), C510(H51D,H51E,H51F), C512(H51I,H51J,H51K),
 C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C71A(H71D,H71E,H71F), C72A(H72D,
 H72E,H72F), C68B(H68G,H68H,H68I), C69B(H69G,H69H,H69I), C71B(H71G,H71H,H71I),
 C72B(H72G,H72H,H72I)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C26(H26), C28(H28), C30(H30), C40(H40), C42(H42), C44(H44), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125), C202(H202), C203(H203),
 C207(H207), C208(H208), C212(H212), C213(H213), C217(H217), C218(H218),
 C226(H226), C228(H228), C230(H230), C240(H240), C242(H242), C244(H244),
 C321(H321), C322(H322), C323(H323), C324(H324), C325(H325)
;
_shelx_res_checksum              56191
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id Dy-Por-CN
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.309
_oxdiff_exptl_absorpt_empirical_full_min 0.596