Phthalocyanine-polyoxotungstate lanthanide double deckers.
Sarwar, Sidra; Sanz, Sergio; van Leusen, Jan; Nichol, Gary S.; Brechin, Euan K.; Kögerler, Paul; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16638–16642; doi:10.1039/d0dt03716h

data_7705844
_publ_section_title
;
 Phthalocyanine-polyoxotungstate lanthanide double deckers.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16638
_journal_page_last               16642
_journal_paper_doi               10.1039/d0dt03716h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'2(C32 H17 N8 O39 P W11 Y), 7(C16 H36 N), 1[C16H36N], 3.5[CH2Cl2], 2H'
_chemical_formula_sum            'C195.5 H331 Cl7 N24 O78 P2 W22 Y2'
_chemical_formula_weight         8798.43
_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     dual
_audit_creation_date             2020-03-27
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.830(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.676(4)
_cell_length_b                   30.709(4)
_cell_length_c                   29.725(4)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      18.845
_cell_measurement_theta_min      2.34
_cell_volume                     27075(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            PILATUS_2M_S_N_24_0107_Diamond
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            213327
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.222
_diffrn_reflns_theta_max         20.222
_diffrn_reflns_theta_min         0.665
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.036
_exptl_absorpt_correction_T_max  0.4252
_exptl_absorpt_correction_T_min  0.2447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1396 before and 0.0952 after correction.
The Ratio of minimum to maximum transmission is 0.5755.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_description       plate
_exptl_crystal_F_000             16604
_exptl_crystal_recrystallization_method
'The material was recrystallised from dichloromethane by slow evaporation'
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.249
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2727
_refine_ls_number_reflns         28548
_refine_ls_number_restraints     4697
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0869
_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/[\s^2^(Fo^2^)+(0.0118P)^2^+1379.1228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18075
_reflns_number_total             28548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03716h2.cif
_cod_data_source_block           eb20041
_cod_original_cell_volume        27074(5)
_cod_original_formula_sum        'C195.50 H331 Cl7 N24 O78 P2 W22 Y2'
_cod_database_code               7705844
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.687
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C102-C103 = C106-C107 = C114-C115
 1.53 with sigma of 0.02
 N101-C109 = N101-C101 = N101-C105 = N101-C113 = C109-C110 = C101-C102 = C105-
 C106 = C113-C114 = C110-C111
 1.52 with sigma of 0.02
 C111-C112 = C103-C104 = C107-C108 = C115-C116
 1.49 with sigma of 0.02
 C215-C216 = C211-C212 = C203-C204 = C207-C208
 1.49 with sigma of 0.02
 C210-C211 = C202-C203 = C206-C207
 1.53 with sigma of 0.02
 N201-C213 = N201-C209 = N201-C201 = N201-C205 = C213-C214 = C209-C210 = C201-
 C202 = C205-C206 = C214-C215
 1.52 with sigma of 0.02
 C310-C311 = C306-C307 = C314-C315
 1.53 with sigma of 0.02
 N301-C301 = N301-C309 = N301-C305 = N301-C313 = C301-C302 = C309-C310 = C305-
 C306 = C313-C314 = C302-C303
 1.52 with sigma of 0.02
 C303-C304 = C311-C312 = C307-C308 = C315-C316
 1.49 with sigma of 0.02
 C410-C411 = C402-C403 = C414-C415
 1.53 with sigma of 0.02
 N401-C405 = N401-C409 = N401-C401 = N401-C413 = C405-C406 = C409-C410 = C401-
 C402 = C413-C414 = C406-C407
 1.52 with sigma of 0.02
 C407-C408 = C411-C412 = C403-C404 = C415-C416
 1.49 with sigma of 0.02
 C511-C512 = C507-C508 = C503-C504 = C515-C516
 1.49 with sigma of 0.02
 C506-C507 = C502-C503 = C514-C515
 1.53 with sigma of 0.02
 N501-C509 = N501-C505 = N501-C501 = N501-C513 = C509-C510 = C505-C506 = C501-
 C502 = C513-C514 = C510-C511
 1.52 with sigma of 0.02
 C603-C604 = C611-C612 = C615-C616 = C607-C608
 1.49 with sigma of 0.02
 N601-C601 = N601-C609 = N601-C613 = N601-C605 = C601-C602 = C609-C610 = C613-
 C614 = C605-C606 = C602-C603
 1.52 with sigma of 0.02
 C610-C611 = C614-C615 = C606-C607
 1.53 with sigma of 0.02
 C702-C703 = C710-C711 = C714-C715
 1.53 with sigma of 0.02
 N701-C705 = N701-C701 = N701-C709 = N701-C713 = C705-C706 = C701-C702 = C709-
 C710 = C713-C714 = C706-C707
 1.52 with sigma of 0.02
 C707-C708 = C703-C704 = C711-C712 = C715-C716
 1.49 with sigma of 0.02
 C110-C112 = C102-C104 = C106-C108 = C114-C116
 2.53 with sigma of 0.04
 N101-C102 = N101-C114
 2.59 with sigma of 0.04
 C109-C111 = C101-C103 = C105-C107 = C113-C115
 2.48 with sigma of 0.04
 N101-C110 = N101-C106
 2.56 with sigma of 0.04
 C214-C216 = C210-C212 = C202-C204 = C206-C208
 2.53 with sigma of 0.04
 C213-C215 = C209-C211 = C201-C203 = C205-C207
 2.48 with sigma of 0.04
 N201-C210 = N201-C206
 2.59 with sigma of 0.04
 N201-C214 = N201-C202
 2.56 with sigma of 0.04
 C302-C304 = C310-C312 = C306-C308 = C314-C316
 2.53 with sigma of 0.04
 N301-C310 = N301-C314
 2.59 with sigma of 0.04
 C301-C303 = C309-C311 = C305-C307 = C313-C315
 2.48 with sigma of 0.04
 N301-C302 = N301-C306
 2.56 with sigma of 0.04
 N401-C410 = N401-C414
 2.59 with sigma of 0.04
 C406-C408 = C410-C412 = C402-C404 = C414-C416
 2.53 with sigma of 0.04
 N401-C406 = N401-C402
 2.56 with sigma of 0.04
 C405-C407 = C409-C411 = C401-C403 = C413-C415
 2.48 with sigma of 0.04
 C509-C511 = C505-C507 = C501-C503 = C513-C515
 2.48 with sigma of 0.04
 N501-C506 = N501-C514
 2.59 with sigma of 0.04
 C510-C512 = C506-C508 = C502-C504 = C514-C516
 2.53 with sigma of 0.04
 N501-C510 = N501-C502
 2.56 with sigma of 0.04
 N601-C610 = N601-C606
 2.59 with sigma of 0.04
 C601-C603 = C609-C611 = C613-C615 = C605-C607
 2.48 with sigma of 0.04
 C602-C604 = C610-C612 = C614-C616 = C606-C608
 2.53 with sigma of 0.04
 N601-C602 = N601-C614
 2.56 with sigma of 0.04
 C705-C707 = C701-C703 = C709-C711 = C713-C715
 2.48 with sigma of 0.04
 N701-C702 = N701-C714
 2.59 with sigma of 0.04
 C706-C708 = C702-C704 = C710-C712 = C714-C716
 2.53 with sigma of 0.04
 N701-C706 = N701-C710
 2.56 with sigma of 0.04
 C109-C110 \\sim C110-C111 \\sim C111-C112 \\sim C113-C114 \\sim C114-C115
\\sim C115-C116 \\sim C105-
 C106 \\sim C106-C107 \\sim C107-C108 \\sim C101-C102 \\sim C102-C103 \\sim
C103-C104
 with sigma of 0.02
 C109-C111 \\sim C110-C112 \\sim C113-C115 \\sim C114-C116 \\sim C105-C107
\\sim C106-C108 \\sim C101-
 C103 \\sim C102-C104
 with sigma of 0.04
 N101-C109 \\sim N101-C101 \\sim N101-C105 \\sim N101-C113
 with sigma of 0.02
 C109-C113 \\sim C113-C105 \\sim C105-C101
 with sigma of 0.04
 C213-C214 \\sim C214-C215 \\sim C215-C216 \\sim C205-C206 \\sim C206-C207
\\sim C207-C208 \\sim C201-
 C202 \\sim C202-C203 \\sim C203-C204 \\sim C209-C210 \\sim C210-C211 \\sim
C211-C212
 with sigma of 0.02
 N201-C213 \\sim N201-C209 \\sim N201-C201 \\sim N201-C205
 with sigma of 0.02
 C213-C215 \\sim C214-C216 \\sim C205-C207 \\sim C206-C208 \\sim C201-C203
\\sim C202-C204 \\sim C209-
 C211 \\sim C210-C212
 with sigma of 0.04
 C213-C205 \\sim C205-C201 \\sim C201-C209
 with sigma of 0.04
 N301-C301 \\sim N301-C309 \\sim N301-C305 \\sim N301-C313
 with sigma of 0.02
 C301-C302 \\sim C302-C303 \\sim C303-C304 \\sim C313-C314 \\sim C314-C315
\\sim C315-C316 \\sim C305-
 C306 \\sim C306-C307 \\sim C307-C308 \\sim C309-C310 \\sim C310-C311 \\sim
C311-C312
 with sigma of 0.02
 C301-C303 \\sim C302-C304 \\sim C313-C315 \\sim C314-C316 \\sim C305-C307
\\sim C306-C308 \\sim C309-
 C311 \\sim C310-C312
 with sigma of 0.04
 C301-C313 \\sim C313-C305 \\sim C305-C309
 with sigma of 0.04
 N401-C405 \\sim N401-C409 \\sim N401-C401 \\sim N401-C413
 with sigma of 0.02
 C405-C413 \\sim C413-C401 \\sim C401-C409
 with sigma of 0.04
 C405-C406 \\sim C406-C407 \\sim C407-C408 \\sim C413-C414 \\sim C414-C415
\\sim C415-C416 \\sim C401-
 C402 \\sim C402-C403 \\sim C403-C404 \\sim C409-C410 \\sim C410-C411 \\sim
C411-C412
 with sigma of 0.02
 C405-C407 \\sim C406-C408 \\sim C413-C415 \\sim C414-C416 \\sim C401-C403
\\sim C402-C404 \\sim C409-
 C411 \\sim C410-C412
 with sigma of 0.04
 C410-C411 \\sim C410-C4A1
 with sigma of 0.02
 C411-C412 \\sim C4A1-C412
 with sigma of 0.02
 N501-C509 \\sim N501-C505 \\sim N501-C501 \\sim N501-C513
 with sigma of 0.02
 C509-C511 \\sim C510-C512 \\sim C513-C515 \\sim C514-C516 \\sim C501-C503
\\sim C502-C504 \\sim C505-
 C507 \\sim C506-C508
 with sigma of 0.04
 C509-C513 \\sim C513-C501 \\sim C501-C505
 with sigma of 0.04
 C509-C510 \\sim C510-C511 \\sim C511-C512 \\sim C513-C514 \\sim C514-C515
\\sim C515-C516 \\sim C501-
 C502 \\sim C502-C503 \\sim C503-C504 \\sim C505-C506 \\sim C506-C507 \\sim
C507-C508
 with sigma of 0.02
 N601-C601 \\sim N601-C609 \\sim N601-C613 \\sim N601-C605
 with sigma of 0.02
 C601-C602 \\sim C602-C603 \\sim C603-C604 \\sim C605-C606 \\sim C606-C607
\\sim C607-C608 \\sim C613-
 C614 \\sim C614-C615 \\sim C615-C616 \\sim C609-C610 \\sim C610-C611 \\sim
C611-C612
 with sigma of 0.02
 C601-C603 \\sim C602-C604 \\sim C605-C607 \\sim C606-C608 \\sim C613-C615
\\sim C614-C616 \\sim C609-
 C611 \\sim C610-C612
 with sigma of 0.04
 C601-C605 \\sim C605-C613 \\sim C613-C609
 with sigma of 0.04
 N701-C705 \\sim N701-C701 \\sim N701-C709 \\sim N701-C713
 with sigma of 0.02
 C705-C706 \\sim C706-C707 \\sim C707-C708 \\sim C713-C714 \\sim C714-C715
\\sim C715-C716 \\sim C709-
 C710 \\sim C710-C711 \\sim C711-C712 \\sim C701-C702 \\sim C702-C703 \\sim
C703-C704
 with sigma of 0.02
 C705-C707 \\sim C706-C708 \\sim C713-C715 \\sim C714-C716 \\sim C709-C711
\\sim C710-C712 \\sim C701-
 C703 \\sim C702-C704
 with sigma of 0.04
 C705-C713 \\sim C713-C709 \\sim C709-C701
 with sigma of 0.04
3. Restrained planarity
 N5, N6, C9, C10, C11, C12, C13, C14, C15, C16, N2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N101 \\sim C109 \\sim C101 \\sim C105 \\sim C113 \\sim C110 \\sim C102 \\sim
C106 \\sim C114 \\sim C111 \\sim C103 \\sim C107 \\sim C115 \\sim C112 \\sim
C104 \\sim C108 \\sim C116: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N201 \\sim C213 \\sim C209 \\sim C201 \\sim C205 \\sim C214 \\sim C210 \\sim
C202 \\sim C206 \\sim C215 \\sim C211 \\sim C203 \\sim C207 \\sim C216 \\sim
C212 \\sim C204 \\sim C208: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N301 \\sim C301 \\sim C309 \\sim C305 \\sim C313 \\sim C302 \\sim C310 \\sim
C306 \\sim C314 \\sim C303 \\sim C311 \\sim C307 \\sim C315 \\sim C304 \\sim
C312 \\sim C308 \\sim C316: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N401 \\sim C405 \\sim C409 \\sim C401 \\sim C413 \\sim C406 \\sim C410 \\sim
C402 \\sim C414 \\sim C407 \\sim C411 \\sim C403 \\sim C415 \\sim C408 \\sim
C412 \\sim C404 \\sim C416: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N501 \\sim C509 \\sim C505 \\sim C501 \\sim C513 \\sim C510 \\sim C506 \\sim
C502 \\sim C514 \\sim C511 \\sim C507 \\sim C503 \\sim C515 \\sim C512 \\sim
C508 \\sim C504 \\sim C516: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N601 \\sim C601 \\sim C609 \\sim C613 \\sim C605 \\sim C602 \\sim C610 \\sim
C614 \\sim C606 \\sim C603 \\sim C611 \\sim C615 \\sim C607 \\sim C604 \\sim
C612 \\sim C616 \\sim C608: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N701 \\sim C705 \\sim C701 \\sim C709 \\sim C713 \\sim C706 \\sim C702 \\sim
C710 \\sim C714 \\sim C707 \\sim C703 \\sim C711 \\sim C715 \\sim C708 \\sim
C704 \\sim C712 \\sim C716: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C411) = Uanis(C4A1)
5. Rigid body (RIGU) restrains
 W51, O51, O52, O53, O54, O55, O74, W52, W55, Y51, P51, W56, O56, O57, O58,
 O59, O66, O69, O71, O72, O73, O63, O68, N51, N52, N53, N54, O64, O76, O75, O77,
  O78, W57, W58, W54, W61, W53, C51, C58, C59, C66, C67, C74, C75, C82, W59,
 W60, O62, O79, O80, O61, O81, O82, O60, O67, O70, O83, O86, O88, O65, O89, N58,
  C52, N55, C57, C60, C65, N56, C68, C73, N57, C76, C81, O84, O85, O87, C53,
 C56, C61, C64, C69, C72, C77, C80, C54, C55, C62, C63, C70, C71, C78, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 W1, O1, O2, O3, O4, O5, O6, W2, W3, W6, Y1, P1, O7, O8, O9, O10, O11, O13,
 O14, O15, O25, O26, O27, O19, O23, N1, N2, N3, N4, O20, O33, W7, W11, W5, W10,
 W8, W4, C1, C8, C9, C16, C17, C24, C25, C32, W9, O28, O29, O30, O18, O36, O39,
 O16, O22, O24, O32, O35, O38, O31, O34, O17, O21, N8, C2, N5, C7, C10, N6, C15,
  C18, N7, C23, C26, C31, O37, C3, C6, C11, C14, C19, C22, C27, C30, C4, C5,
 C12, C13, C20, C21, C28, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N101, C109, C101, C105, C113, C110, C102, C106, C114, C111, C103, C107, C115,
 C112, C104, C108, C116
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N201, C213, C209, C201, C205, C214, C210, C202, C206, C215, C211, C203, C207,
 C216, C212, C204, C208
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N301, C301, C309, C305, C313, C302, C310, C306, C314, C303, C311, C307, C315,
 C304, C312, C308, C316
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N401, C405, C409, C401, C413, C406, C410, C402, C414, C407, C411, C403, C415,
 C408, C412, C404, C416
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N501, C509, C505, C501, C513, C510, C506, C502, C514, C511, C507, C503, C515,
 C512, C508, C504, C516
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N601, C601, C609, C613, C605, C602, C610, C614, C606, C603, C611, C615, C607,
 C604, C612, C616, C608
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N701, C705, C701, C709, C713, C706, C702, C710, C714, C707, C703, C711, C715,
 C708, C704, C712, C716
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C2, C3, C4, C5, C6, C7} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C10, C11, C12, C13, C14, C15}
7. Others
 Sof(H41E)=Sof(H41F)=Sof(H41P)=Sof(H41Q)=Sof(H41R)=Sof(C4A1)=Sof(H4AA)=
 Sof(H4AB)=1-FVAR(1)
 Sof(H41C)=Sof(H41D)=Sof(C411)=Sof(H41I)=Sof(H41J)=Sof(H41M)=Sof(H41N)=
 Sof(H41O)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C109(H10A,H10B), C101(H10C,H10D), C105(H10E,H10F), C113(H11A,H11B), C110(H11C,
 H11D), C102(H10G,H10H), C106(H10I,H10J), C114(H11E,H11F), C111(H11G,H11H),
 C103(H10K,H10L), C107(H10M,H10N), C115(H11I,H11J), C213(H21A,H21B), C209(H20A,
 H20B), C201(H20C,H20D), C205(H20E,H20F), C214(H21C,H21D), C210(H21E,H21F),
 C202(H20G,H20H), C206(H20I,H20J), C215(H21G,H21H), C211(H21I,H21J), C203(H20K,
 H20L), C207(H20M,H20N), C301(H30A,H30B), C309(H30C,H30D), C305(H30E,H30F),
 C313(H31A,H31B), C302(H30G,H30H), C310(H31C,H31D), C306(H30I,H30J), C314(H31E,
 H31F), C303(H30K,H30L), C311(H31G,H31H), C307(H30M,H30N), C315(H31I,H31J),
 C405(H40A,H40B), C409(H40C,H40D), C401(H40E,H40F), C413(H41A,H41B), C406(H40G,
 H40H), C410(H41C,H41D), C410(H41E,H41F), C402(H40I,H40J), C414(H41G,H41H),
 C407(H40K,H40L), C411(H41I,H41J), C403(H40M,H40N), C415(H41K,H41L), C4A1(H4AA,
 H4AB), C509(H50A,H50B), C505(H50C,H50D), C501(H50E,H50F), C513(H51A,H51B),
 C510(H51C,H51D), C506(H50G,H50H), C502(H50I,H50J), C514(H51E,H51F), C511(H51G,
 H51H), C507(H50K,H50L), C503(H50M,H50N), C515(H51I,H51J), C601(H60A,H60B),
 C609(H60C,H60D), C613(H61A,H61B), C605(H60E,H60F), C602(H60G,H60H), C610(H61C,
 H61D), C614(H61E,H61F), C606(H60I,H60J), C603(H60K,H60L), C611(H61G,H61H),
 C615(H61I,H61J), C607(H60M,H60N), C705(H70A,H70B), C701(H70C,H70D), C709(H70E,
 H70F), C713(H71A,H71B), C706(H70G,H70H), C702(H70I,H70J), C710(H71C,H71D),
 C714(H71E,H71F), C707(H70K,H70L), C703(H70M,H70N), C711(H71G,H71H), C715(H71I,
 H71J)
8.b Me refined with riding coordinates:
 C112(H11K,H11L,H11M), C104(H10O,H10P,H10Q), C108(H10R,H10S,H10T), C116(H11N,
 H11O,H11P), C216(H21K,H21L,H21M), C212(H21N,H21O,H21P), C204(H20O,H20P,H20Q),
 C208(H20R,H20S,H20T), C304(H30O,H30P,H30Q), C312(H31K,H31L,H31M), C308(H30R,
 H30S,H30T), C316(H31N,H31O,H31P), C408(H40O,H40P,H40Q), C412(H41M,H41N,H41O),
 C412(H41P,H41Q,H41R), C404(H40R,H40S,H40T), C416(H41S,H41T,H41U), C512(H51K,
 H51L,H51M), C508(H50O,H50P,H50Q), C504(H50R,H50S,H50T), C516(H51N,H51O,H51P),
 C604(H60O,H60P,H60Q), C612(H61K,H61L,H61M), C616(H61N,H61O,H61P), C608(H60R,
 H60S,H60T), C708(H70O,H70P,H70Q), C704(H70R,H70S,H70T), C712(H71K,H71L,H71M),
 C716(H71N,H71O,H71P)
8.c Aromatic/amide H refined with riding coordinates:
 N7(H7), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30), N55(H55), C53(H53), C54(H54), C55(H55A), C56(H56), C61(H61),
 C62(H62), C63(H63), C64(H64), C69(H69), C70(H70), C71(H71), C72(H72), C77(H77),
  C78(H78), C79(H79), C80(H80)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              93035
_shelx_fab_checksum              34530
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil.'
_olex2_submission_original_sample_id SS-387
_olex2_submission_special_instructions 'No special instructions were received'