The bis-salphen Zn(II) unit: a versatile building block for self-assembled heteroleptic coordination cages.
Donaggio, Leonardo; Schweimer, Kristian; Heinemann, Frank W.; Hennig, Janosch; Kurz, Hannah; Nanoscale 18 (2026) 7002–7009; doi:10.1039/d5nr04564a

data_1577026
_publ_section_title
;
 The bis-salphen Zn(II) unit: a versatile building block for
 self-assembled heteroleptic coordination cages.
;
_journal_issue                   13
_journal_name_full               Nanoscale
_journal_page_first              7002
_journal_page_last               7009
_journal_paper_doi               10.1039/d5nr04564a
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety
'C240 H285 N18 O12 Zn6, 25.63(C2 H3 N), 4.539(C H2 Cl2)'
_chemical_formula_sum            'C295.8 H370.97 Cl9.08 N43.63 O12 Zn6'
_chemical_formula_weight         5443.71
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-07-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_audit_update_record
;
2025-10-24 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.695(4)
_cell_angle_beta                 80.215(4)
_cell_angle_gamma                60.768(3)
_cell_formula_units_Z            2
_cell_length_a                   23.370(2)
_cell_length_b                   23.517(2)
_cell_length_c                   34.986(3)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.23
_cell_volume                     16493(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            537300
_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         26.022
_diffrn_reflns_theta_min         1.701
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.9286.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       prism
_exptl_crystal_F_000             5763
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.022
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3589
_refine_ls_number_reflns         64881
_refine_ls_number_restraints     1744
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1451P)^2^+86.7035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2743
_refine_ls_wR_factor_ref         0.3022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43703
_reflns_number_total             64881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04564a2.cif
_cod_data_source_block           hku2501_sq
_cod_original_cell_volume        16493(3)
_cod_original_formula_sum        'C295.80 H370.97 Cl9.08 N43.63 O12 Zn6'
_cod_database_code               1577026
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.850
_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. Uiso/Uaniso restraints and constraints
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C48A \\sim C49A \\sim C50A \\sim C51A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim
C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim
C132 \\sim C418 \\sim C419 \\sim C420 \\sim C421 \\sim C422 \\sim C423 \\sim
C424 \\sim C425 \\sim C426 \\sim C427 \\sim C428 \\sim C429 \\sim C430 \\sim
C431 \\sim C432: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C195 \\sim C196 \\sim C197 \\sim C198 \\sim C495 \\sim C496 \\sim C497 \\sim
C498: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(N301) \\sim Ueq, Uanis(C301) \\sim Ueq, Uanis(C302) \\sim Ueq,
Uanis(N302) \\sim Ueq, Uanis(C303) \\sim Ueq, Uanis(C304) \\sim Ueq,
Uanis(N303) \\sim Ueq, Uanis(C305) \\sim Ueq, Uanis(C306) \\sim Ueq,
Uanis(N304) \\sim Ueq, Uanis(C307) \\sim Ueq, Uanis(C308) \\sim Ueq,
Uanis(N305) \\sim Ueq, Uanis(C309) \\sim Ueq, Uanis(C310) \\sim Ueq,
Uanis(N306) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(N307) \\sim Ueq, Uanis(C313) \\sim Ueq, Uanis(C314) \\sim Ueq,
Uanis(N308) \\sim Ueq, Uanis(C315) \\sim Ueq, Uanis(C316) \\sim Ueq,
Uanis(N309) \\sim Ueq, Uanis(C317) \\sim Ueq, Uanis(C318) \\sim Ueq,
Uanis(N310) \\sim Ueq, Uanis(C319) \\sim Ueq, Uanis(C320) \\sim Ueq,
Uanis(N311) \\sim Ueq, Uanis(C321) \\sim Ueq, Uanis(C322) \\sim Ueq,
Uanis(N312) \\sim Ueq, Uanis(C323) \\sim Ueq, Uanis(C324) \\sim Ueq,
Uanis(N313) \\sim Ueq, Uanis(C325) \\sim Ueq, Uanis(C326) \\sim Ueq,
Uanis(N314) \\sim Ueq, Uanis(C327) \\sim Ueq, Uanis(C328) \\sim Ueq,
Uanis(N315) \\sim Ueq, Uanis(C329) \\sim Ueq, Uanis(C330) \\sim Ueq,
Uanis(N316) \\sim Ueq, Uanis(C331) \\sim Ueq, Uanis(C332) \\sim Ueq,
Uanis(N317) \\sim Ueq, Uanis(C333) \\sim Ueq, Uanis(C334) \\sim Ueq,
Uanis(N318) \\sim Ueq, Uanis(C335) \\sim Ueq, Uanis(C336) \\sim Ueq,
Uanis(N319) \\sim Ueq, Uanis(C337) \\sim Ueq, Uanis(C338) \\sim Ueq,
Uanis(N320) \\sim Ueq, Uanis(C339) \\sim Ueq, Uanis(C340) \\sim Ueq,
Uanis(N321) \\sim Ueq, Uanis(C341) \\sim Ueq, Uanis(C342) \\sim Ueq,
Uanis(N322) \\sim Ueq, Uanis(C343) \\sim Ueq, Uanis(C344) \\sim Ueq,
Uanis(N323) \\sim Ueq, Uanis(C345) \\sim Ueq, Uanis(C346) \\sim Ueq,
Uanis(N324) \\sim Ueq, Uanis(C347) \\sim Ueq, Uanis(C348) \\sim Ueq,
Uanis(N325) \\sim Ueq, Uanis(C349) \\sim Ueq, Uanis(C350) \\sim Ueq,
Uanis(N326) \\sim Ueq, Uanis(C351) \\sim Ueq, Uanis(C352) \\sim Ueq,
Uanis(C501) \\sim Ueq, Uanis(Cl51) \\sim Ueq, Uanis(Cl52) \\sim Ueq,
Uanis(C502) \\sim Ueq, Uanis(Cl53) \\sim Ueq, Uanis(C503) \\sim Ueq,
Uanis(Cl55) \\sim Ueq, Uanis(Cl56) \\sim Ueq, Uanis(C504) \\sim Ueq,
Uanis(Cl57) \\sim Ueq, Uanis(Cl58) \\sim Ueq, Uanis(C505) \\sim Ueq,
Uanis(Cl59) \\sim Ueq, Uanis(Cl60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C418) \\sim Ueq, Uanis(C419) \\sim Ueq, Uanis(C420) \\sim Ueq,
Uanis(C421) \\sim Ueq, Uanis(C422) \\sim Ueq, Uanis(C423) \\sim Ueq,
Uanis(C424) \\sim Ueq, Uanis(C425) \\sim Ueq, Uanis(C426) \\sim Ueq,
Uanis(C427) \\sim Ueq, Uanis(C428) \\sim Ueq, Uanis(C429) \\sim Ueq,
Uanis(C430) \\sim Ueq, Uanis(C431) \\sim Ueq, Uanis(C432) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C195) \\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C197) \\sim Ueq,
Uanis(C198) \\sim Ueq, Uanis(C495) \\sim Ueq, Uanis(C496) \\sim Ueq,
Uanis(C497) \\sim Ueq, Uanis(C498) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(N302) \\sim Ueq, Uanis(N317) \\sim Ueq, Uanis(C336) \\sim Ueq,
Uanis(N319) \\sim Ueq, Uanis(Cl55) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N301, C301, C302, N302, C303, C304, N303, C305, C306, N304, C307, C308, N305,
 C309, C310, N306, C311, C312, N307, C313, C314, N308, C315, C316, N309, C317,
 C318, N310, C319, C320, N311, C321, C322, N312, C323, C324, N313, C325, C326,
 N314, C327, C328, N315, C329, C330, N316, C331, C332, N317, C333, C334, N318,
 C335, C336, N319, C337, C338, N320, C339, C340, N321, C341, C342, N322, C343,
 C344, N323, C345, C346, N324, C347, C348, N325, C349, C350, N326, C351, C352,
 C501, Cl51, Cl52, C502, Cl53, Cl54, C503, Cl55, Cl56, C504, Cl57, Cl58, C505,
 Cl59, Cl60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Same fragment restrains
{C48, C49, C50, C51} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C48A, C49A, C50A, C51A}
{C211, C212, C213, C214} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C411, C412, C413, C414}
{C501, Cl51, Cl52} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C503, Cl55, Cl56}
{C99, C100, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C99A, C400, C401, C402}
{C118, C119, C120, C121, C122, C123, C124, C125, C126, C127, C128, C129, C130,
C131, C132} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C418, C419, C420, C421, C422, C423, C424, C425, C426, C427, C428, C429, C430,
C431, C432}
{C195, C196, C197, C198} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C495, C496, C497, C498}
5. Others
 Sof(C495)=Sof(C496)=Sof(H49G)=Sof(H49H)=Sof(H49I)=Sof(C497)=Sof(H49J)=
 Sof(H49K)=Sof(H49L)=Sof(C498)=Sof(H49M)=Sof(H49N)=Sof(H49O)=1-FVAR(1)
 Sof(C195)=Sof(C196)=Sof(H19M)=Sof(H19N)=Sof(H19O)=Sof(C197)=Sof(H19P)=
 Sof(H19Q)=Sof(H19R)=Sof(C198)=Sof(H19S)=Sof(H19T)=Sof(H19U)=FVAR(1)
 Sof(C503)=Sof(H50K)=Sof(H50L)=Sof(Cl55)=Sof(Cl56)=FVAR(2)
 Sof(C48A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(3)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(3)
 Sof(C99A)=Sof(C400)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C401)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C402)=Sof(H40G)=Sof(H40H)=Sof(H40I)=1-FVAR(4)
 Sof(C99)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C101)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C102)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(4)
 Sof(C411)=Sof(H411)=Sof(C412)=Sof(H412)=Sof(C413)=Sof(H413)=Sof(C414)=
 Sof(H414)=1-FVAR(5)
 Sof(C211)=Sof(H211)=Sof(C212)=Sof(H212)=Sof(C213)=Sof(H213)=Sof(C214)=
 Sof(H214)=FVAR(5)
 Fixed Sof: C118(0.815) H118(0.815) C119(0.815) C120(0.815) C121(0.815)
 C122(0.815) H122(0.815) C123(0.815) C124(0.815) H124(0.815) C125(0.815)
 C126(0.815) H12A(0.815) H12B(0.815) H12C(0.815) C127(0.815) H12D(0.815)
 H12E(0.815) H12F(0.815) C128(0.815) C129(0.815) C130(0.815) H13A(0.815)
 H13B(0.815) H13C(0.815) C131(0.815) H13D(0.815) H13E(0.815) H13F(0.815)
 C132(0.815) H13G(0.815) H13H(0.815) H13I(0.815) C418(0.185) H418(0.185)
 C419(0.185) C420(0.185) C421(0.185) C422(0.185) H422(0.185) C423(0.185)
 C424(0.185) H424(0.185) C425(0.185) C426(0.185) H42A(0.185) H42B(0.185)
 H42C(0.185) C427(0.185) H42D(0.185) H42E(0.185) H42F(0.185) C428(0.185)
 C429(0.185) C430(0.185) H43A(0.185) H43B(0.185) H43C(0.185) C431(0.185)
 H43D(0.185) H43E(0.185) H43F(0.185) C432(0.185) H43G(0.185) H43H(0.185)
 H43I(0.185) N315(0.815) C329(0.815) C330(0.815) H33A(0.815) H33B(0.815)
 H33C(0.815) N322(0.815) C343(0.815) C344(0.815) H34J(0.815) H34K(0.815)
 H34L(0.815)
6.a Riding coordinates:
 C302(H30D,H30E,H30F), C304(H30G,H30H,H30I), C306(H30J,H30K,H30L), C308(H30M,
 H30N,H30O), C310(H31D,H31E,H31F), C312(H31G,H31H,H31I), C314(H31J,H31K,H31L),
 C316(H31M,H31N,H31O), C318(H31P,H31Q,H31R), C320(H32D,H32E,H32F), C322(H32G,
 H32H,H32I), C324(H32J,H32K,H32L), C326(H32M,H32N,H32O), C328(H32P,H32Q,H32R),
 C330(H33A,H33B,H33C), C332(H33D,H33E,H33F), C334(H33G,H33H,H33I), C336(H33J,
 H33K,H33L), C338(H33M,H33N,H33O), C340(H34D,H34E,H34F), C342(H34G,H34H,H34I),
 C344(H34J,H34K,H34L), C346(H34M,H34N,H34O), C348(H34P,H34Q,H34R), C350(H35D,
 H35E,H35F), C352(H35G,H35H,H35I)
6.b Secondary CH2 refined with riding coordinates:
 C501(H50G,H50H), C502(H50I,H50J), C503(H50K,H50L), C504(H50M,H50N), C505(H50O,
 H50P)
6.c Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C51A(H51D,H51E,H51F), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C400(H40A,
 H40B,H40C), C401(H40D,H40E,H40F), C402(H40G,H40H,H40I), C111(H11A,H11B,H11C),
 C112(H11D,H11E,H11F), C113(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C117(H11P,H11Q,H11R), C126(H12A,H12B,H12C), C127(H12D,H12E,H12F),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C426(H42A,
 H42B,H42C), C427(H42D,H42E,H42F), C430(H43A,H43B,H43C), C431(H43D,H43E,H43F),
 C432(H43G,H43H,H43I), C147(H14A,H14B,H14C), C148(H14D,H14E,H14F), C149(H14G,
 H14H,H14I), C151(H15D,H15E,H15F), C152(H15G,H15H,H15I), C153(H15J,H15K,H15L),
 C162(H16D,H16E,H16F), C163(H16G,H16H,H16I), C164(H16J,H16K,H16L), C166(H16M,
 H16N,H16O), C167(H16P,H16Q,H16R), C168(H16S,H16T,H16U), C177(H17D,H17E,H17F),
 C178(H17G,H17H,H17I), C179(H17J,H17K,H17L), C181(H18A,H18B,H18C), C182(H18D,
 H18E,H18F), C183(H18G,H18H,H18I), C192(H19D,H19E,H19F), C193(H19G,H19H,H19I),
 C194(H19J,H19K,H19L), C196(H19M,H19N,H19O), C197(H19P,H19Q,H19R), C198(H19S,
 H19T,H19U), C496(H49G,H49H,H49I), C497(H49J,H49K,H49L), C498(H49M,H49N,H49O)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C11(H11), C13(H13), C22(H22), C26(H26), C28(H28),
 C37(H37), C41(H41), C43(H43), C52(H52), C56(H56), C58(H58), C69(H69), C72(H72),
  C73(H73), C77(H77), C79(H79), C88(H88), C92(H92), C94(H94), C103(H103),
 C107(H107), C109(H109), C118(H118), C122(H122), C124(H124), C418(H418),
 C422(H422), C424(H424), C135(H135), C138(H138), C139(H139), C143(H143),
 C145(H145), C154(H154), C158(H158), C160(H160), C169(H169), C173(H173),
 C175(H175), C184(H184), C188(H188), C190(H190), C200(H200), C202(H202),
 C204(H204), C206(H206), C207(H207), C208(H208), C209(H209), C211(H211),
 C212(H212), C213(H213), C214(H214), C411(H411), C412(H412), C413(H413),
 C414(H414), C216(H216), C217(H217), C218(H218), C219(H219), C221(H221),
 C223(H223), C225(H225), C227(H227), C228(H228), C229(H229), C230(H230),
 C232(H232), C233(H233), C234(H234), C235(H235), C237(H237), C238(H238),
 C239(H239), C240(H240)
6.e Fitted hexagon refined as free rotating group:
 C419(C420,C421,C422,C423,C424)
;
_shelx_res_checksum              62739
_shelx_fab_checksum              14392
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'