Building Giant Carbocycles by Reversible C-C Bond Formation
Daniel Beaudoin; Olivier Levasseur-Grenon; Thierry Maris; James D. Wuest; Angew. Chem. Int. Ed. 55 (2016) 894–898; doi:

data_1542338
_publ_section_title
;
 Building Giant Carbocycles by Reversible C-C Bond Formation
;
_journal_name_full               'Angew. Chem. Int. Ed.'
_journal_page_first              894
_journal_page_last               898
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C306 H180, 12(C9 H12)'
_chemical_formula_sum            'C414 H324'
_chemical_formula_weight         5298.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                78.729(3)
_cell_angle_beta                 76.442(3)
_cell_angle_gamma                69.579(3)
_cell_formula_units_Z            2
_cell_length_a                   21.4238(13)
_cell_length_b                   24.3862(15)
_cell_length_c                   32.254(2)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    150
_cell_measurement_theta_max      63.686
_cell_measurement_theta_min      2.237
_cell_volume                     15231.9(17)
_computing_cell_refinement
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Platinum 135 CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar X8'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            313741
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.754
_diffrn_reflns_theta_min         1.420
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Bruker Microstar/FR591 generator'
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.4687
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.7873.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light Colorless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_recrystallization_method 'Crystallized in Mesitylene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4009
_refine_ls_number_reflns         57485
_refine_ls_number_restraints     1452
_refine_ls_restrained_S_all      4.362
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0896
_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/[\s^2^(Fo^2^)+(0.1581P)^2^+10.6243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.3004
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                32512
_reflns_number_total             57485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jw1598.cif
_cod_data_source_block           jw1598
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_database_code               1542338
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C445-C451 = C447-C452 = C449-C453
 1.51 with sigma of 0.001
 C454-C460 = C456-C461 = C458-C462
 1.51 with sigma of 0.001
 C463-C469 = C465-C470 = C467-C471
 1.51 with sigma of 0.001
 C472-C478 = C474-C479 = C476-C480
 1.51 with sigma of 0.001
 C481-C487 = C483-C488 = C485-C489
 1.51 with sigma of 0.001
 C490-C496 = C492-C497 = C494-C498
 1.51 with sigma of 0.001
 C44A-C44G = C44C-C44H = C44E-C44I
 1.55 with sigma of 0.001
 C45C-C45G = C45A-C45H = C45E-C45I
 1.51 with sigma of 0.001
 C46B-C46G = C46F-C46H = C46D-C46E
 1.51 with sigma of 0.001
 C48D-C48H = C48A-C48G = C48E-C48I
 1.51 with sigma of 0.001
 C50D-C50I = C50B-C50G = C50F-C50H
 1.51 with sigma of 0.001
 C446-C451 \\sim C450-C451 \\sim C448-C452 \\sim C446-C452 \\sim C448-C453
\\sim C450-C453
 with sigma of 0.001
 C455-C460 \\sim C459-C460 \\sim C457-C462 \\sim C459-C462 \\sim C455-C461
\\sim C457-C461
 with sigma of 0.001
 C466-C470 \\sim C464-C470 \\sim C466-C471 \\sim C468-C471 \\sim C468-C469
\\sim C464-C469
 with sigma of 0.001
 C482-C487 \\sim C486-C487 \\sim C486-C489 \\sim C484-C489 \\sim C484-C488
\\sim C482-C488
 with sigma of 0.001
 C499-C505 \\sim C501-C505 \\sim C501-C506 \\sim C503-C506 \\sim C503-C507
\\sim C499-C507
 with sigma of 0.001
 C46C-C46G \\sim C46A-C46G \\sim C46A-C46H \\sim C46E-C46H \\sim C46E-C46I
\\sim C46C-C46I
 with sigma of 0.001
 C48B-C48H \\sim C48D-C48H \\sim C48D-C48I \\sim C48F-C48I \\sim C48F-C48G
\\sim C48B-C48G
 with sigma of 0.001
 C50C-C50I \\sim C50E-C50I \\sim C50C-C50G \\sim C50A-C50G \\sim C50A-C50H
\\sim C50E-C50H
 with sigma of 0.001
 C44F-C44G \\sim C44B-C44G \\sim C44B-C44H \\sim C44D-C44H \\sim C44D-C44I
\\sim C44F-C44I
 with sigma of 0.001
3. Restrained planarity
 C445, C446, C447, C448, C449, C450, C451, C452, C453
 with sigma of 0.1
 C454, C455, C456, C457, C458, C459, C460, C461, C462
 with sigma of 0.1
 C463, C464, C465, C466, C467, C468, C469, C470, C471
 with sigma of 0.1
 C472, C473, C474, C475, C476, C477, C478, C479, C480
 with sigma of 0.1
 C481, C482, C483, C484, C485, C486, C487, C488, C489
 with sigma of 0.1
 C490, C491, C492, C493, C494, C495, C496, C497, C498
 with sigma of 0.1
 C499, C500, C501, C502, C503, C504, C505, C506, C507
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C400 \\sim C401 \\sim C402 \\sim C403 \\sim C404 \\sim C405 \\sim C406 \\sim
C407 \\sim C408: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C409 \\sim C410 \\sim C411 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim
C416 \\sim C417: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C418 \\sim C419 \\sim C420 \\sim C421 \\sim C422 \\sim C423 \\sim C424 \\sim
C425 \\sim C426: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C427 \\sim C428 \\sim C429 \\sim C430 \\sim C431 \\sim C432 \\sim C433 \\sim
C434 \\sim C435: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C436 \\sim C437 \\sim C438 \\sim C439 \\sim C440 \\sim C441 \\sim C442 \\sim
C443 \\sim C444: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C445 \\sim C446 \\sim C447 \\sim C448 \\sim C449 \\sim C450 \\sim C451 \\sim
C452 \\sim C453: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C454 \\sim C455 \\sim C456 \\sim C457 \\sim C458 \\sim C459 \\sim C460 \\sim
C461 \\sim C462: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C463 \\sim C464 \\sim C465 \\sim C466 \\sim C467 \\sim C468 \\sim C469 \\sim
C470 \\sim C471: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C472 \\sim C473 \\sim C474 \\sim C475 \\sim C476 \\sim C477 \\sim C478 \\sim
C479 \\sim C480: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C481 \\sim C482 \\sim C483 \\sim C484 \\sim C485 \\sim C486 \\sim C487 \\sim
C488 \\sim C489: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C490 \\sim C491 \\sim C492 \\sim C493 \\sim C494 \\sim C495 \\sim C496 \\sim
C497 \\sim C498: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C499 \\sim C500 \\sim C501 \\sim C502 \\sim C503 \\sim C504 \\sim C505 \\sim
C506 \\sim C507: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C44A \\sim C44B \\sim C44C \\sim C44D \\sim C44E \\sim C44F \\sim C44G \\sim
C44H \\sim C44I: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C45A \\sim C45B \\sim C45C \\sim C45D \\sim C45E \\sim C45F \\sim C45G \\sim
C45H \\sim C45I: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C46A \\sim C46B \\sim C46C \\sim C46D \\sim C46E \\sim C46F \\sim C46G \\sim
C46H \\sim C46I: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C48A \\sim C48B \\sim C48C \\sim C48D \\sim C48E \\sim C48F \\sim C48G \\sim
C48H \\sim C48I: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C50A \\sim C50B \\sim C50C \\sim C50D \\sim C50E \\sim C50F \\sim C50G \\sim
C50H \\sim C50I: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
Uanis(C499) \\sim Ueq, Uanis(C500) \\sim Ueq, Uanis(C501) \\sim Ueq,
Uanis(C502) \\sim Ueq, Uanis(C503) \\sim Ueq, Uanis(C504) \\sim Ueq,
Uanis(C505) \\sim Ueq, Uanis(C506) \\sim Ueq, Uanis(C507) \\sim Ueq,
Uanis(C50A) \\sim Ueq, Uanis(C50B) \\sim Ueq, Uanis(C50C) \\sim Ueq,
Uanis(C50D) \\sim Ueq, Uanis(C50E) \\sim Ueq, Uanis(C50F) \\sim Ueq,
Uanis(C50G) \\sim Ueq, Uanis(C50H) \\sim Ueq, Uanis(C50I) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C445) \\sim Ueq, Uanis(C446) \\sim Ueq, Uanis(C447) \\sim Ueq,
Uanis(C448) \\sim Ueq, Uanis(C449) \\sim Ueq, Uanis(C450) \\sim Ueq,
Uanis(C451) \\sim Ueq, Uanis(C452) \\sim Ueq, Uanis(C453) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C44B) \\sim Ueq, Uanis(C44C) \\sim Ueq,
Uanis(C44D) \\sim Ueq, Uanis(C44E) \\sim Ueq, Uanis(C44F) \\sim Ueq,
Uanis(C44G) \\sim Ueq, Uanis(C44H) \\sim Ueq, Uanis(C44I) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C463) \\sim Ueq, Uanis(C464) \\sim Ueq, Uanis(C465) \\sim Ueq,
Uanis(C466) \\sim Ueq, Uanis(C467) \\sim Ueq, Uanis(C468) \\sim Ueq,
Uanis(C469) \\sim Ueq, Uanis(C470) \\sim Ueq, Uanis(C471) \\sim Ueq,
Uanis(C46A) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(C46C) \\sim Ueq,
Uanis(C46D) \\sim Ueq, Uanis(C46E) \\sim Ueq, Uanis(C46F) \\sim Ueq,
Uanis(C46G) \\sim Ueq, Uanis(C46H) \\sim Ueq, Uanis(C46I) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C445(0.2) C446(0.2) H446(0.2) C447(0.2) C448(0.2) H448(0.2)
 C449(0.2) C450(0.2) H450(0.2) C451(0.2) H45A(0.2) H45B(0.2) H45C(0.2)
 C452(0.2) H45D(0.2) H45E(0.2) H45F(0.2) C453(0.2) H45G(0.2) H45H(0.2)
 H45I(0.2) C44A(0.8) C44B(0.8) H44J(0.8) C44C(0.8) C44D(0.8) H44K(0.8)
 C44E(0.8) C44F(0.8) H44L(0.8) C44G(0.8) H44M(0.8) H44N(0.8) H44O(0.8)
 C44H(0.8) H44P(0.8) H44Q(0.8) H44R(0.8) C44I(0.8) H44S(0.8) H44T(0.8)
 H44U(0.8) C454(0.6) C455(0.6) H455(0.6) C456(0.6) C457(0.6) H457(0.6)
 C458(0.6) C459(0.6) H459(0.6) C460(0.6) H46A(0.6) H46B(0.6) H46C(0.6)
 C461(0.6) H46D(0.6) H46E(0.6) H46F(0.6) C462(0.6) H46G(0.6) H46H(0.6)
 H46I(0.6) C45A(0.4) C45B(0.4) H45J(0.4) C45C(0.4) C45D(0.4) H45K(0.4)
 C45E(0.4) C45F(0.4) H45L(0.4) C45G(0.4) H45M(0.4) H45N(0.4) H45O(0.4)
 C45H(0.4) H45P(0.4) H45Q(0.4) H45R(0.4) C45I(0.4) H45S(0.4) H45T(0.4)
 H45U(0.4) C463(0.7) C464(0.7) H464(0.7) C465(0.7) C466(0.7) H466(0.7)
 C467(0.7) C468(0.7) H468(0.7) C469(0.7) H46J(0.7) H46K(0.7) H46L(0.7)
 C470(0.7) H47A(0.7) H47B(0.7) H47C(0.7) C471(0.7) H47D(0.7) H47E(0.7)
 H47F(0.7) C46A(0.3) H46M(0.3) C46B(0.3) C46C(0.3) H46N(0.3) C46D(0.3)
 C46E(0.3) H46O(0.3) C46F(0.3) C46G(0.3) H46P(0.3) H46Q(0.3) H46R(0.3)
 C46H(0.3) H46S(0.3) H46T(0.3) H46U(0.3) C46I(0.3) H46V(0.3) H46W(0.3)
 H46X(0.3) C481(0.5) C482(0.5) H482(0.5) C483(0.5) C484(0.5) H484(0.5)
 C485(0.5) C486(0.5) H486(0.5) C487(0.5) H48D(0.5) H48E(0.5) H48F(0.5)
 C488(0.5) H48G(0.5) H48H(0.5) H48I(0.5) C489(0.5) H48J(0.5) H48K(0.5)
 H48L(0.5) C48A(0.5) C48B(0.5) H48M(0.5) C48C(0.5) C48D(0.5) H48N(0.5)
 C48E(0.5) C48F(0.5) H48O(0.5) C48G(0.5) H48P(0.5) H48Q(0.5) H48R(0.5)
 C48H(0.5) H48S(0.5) H48T(0.5) H48U(0.5) C48I(0.5) H48V(0.5) H48W(0.5)
 H48X(0.5) C499(0.5) H499(0.5) C500(0.5) C501(0.5) H501(0.5) C502(0.5)
 C503(0.5) H503(0.5) C504(0.5) C505(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
 C506(0.5) H50D(0.5) H50E(0.5) H50F(0.5) C507(0.5) H50G(0.5) H50H(0.5)
 H50I(0.5) C50A(0.5) H50J(0.5) C50B(0.5) C50C(0.5) H50K(0.5) C50D(0.5)
 C50E(0.5) H50L(0.5) C50F(0.5) C50G(0.5) H50M(0.5) H50N(0.5) H50O(0.5)
 C50H(0.5) H50P(0.5) H50Q(0.5) H50R(0.5) C50I(0.5) H50S(0.5) H50T(0.5) H50U(0.5)
6.a Me refined with riding coordinates:
 C451(H45A,H45B,H45C), C452(H45D,H45E,H45F), C453(H45G,H45H,H45I), C44G(H44M,
 H44N,H44O), C44H(H44P,H44Q,H44R), C44I(H44S,H44T,H44U), C45G(H45M,H45N,H45O),
 C45H(H45P,H45Q,H45R), C45I(H45S,H45T,H45U), C46G(H46P,H46Q,H46R), C46H(H46S,
 H46T,H46U), C46I(H46V,H46W,H46X), C48G(H48P,H48Q,H48R), C48H(H48S,H48T,H48U),
 C48I(H48V,H48W,H48X), C50G(H50M,H50N,H50O), C50H(H50P,H50Q,H50R), C50I(H50S,
 H50T,H50U)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C32(H32), C33(H33), C35(H35), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55),
  C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C63(H63), C67(H67),
 C68(H68), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C79(H79),
  C80(H80), C83(H83), C84(H84), C86(H86), C90(H90), C92(H92), C93(H93),
 C94(H94), C95(H95), C98(H98), C99(H99), C100(H100), C101(H101), C105(H105),
 C106(H106), C107(H107), C108(H108), C111(H111), C112(H112), C113(H113),
 C114(H114), C118(H118), C119(H119), C120(H120), C121(H121), C124(H124),
 C125(H125), C126(H126), C127(H127), C130(H130), C131(H131), C134(H134),
 C135(H135), C137(H137), C141(H141), C143(H143), C144(H144), C145(H145),
 C146(H146), C149(H149), C150(H150), C151(H151), C152(H152), C155(H155),
 C156(H156), C157(H157), C158(H158), C161(H161), C162(H162), C163(H163),
 C164(H164), C168(H168), C169(H169), C172(H172), C173(H173), C175(H175),
 C179(H179), C181(H181), C182(H182), C183(H183), C184(H184), C187(H187),
 C188(H188), C189(H189), C190(H190), C194(H194), C195(H195), C196(H196),
 C197(H197), C200(H200), C201(H201), C202(H202), C203(H203), C207(H207),
 C208(H208), C209(H209), C210(H210), C213(H213), C214(H214), C215(H215),
 C216(H216), C219(H219), C220(H220), C223(H223), C224(H224), C226(H226),
 C230(H230), C232(H232), C233(H233), C234(H234), C235(H235), C238(H238),
 C239(H239), C240(H240), C241(H241), C245(H245), C246(H246), C247(H247),
 C248(H248), C251(H251), C252(H252), C253(H253), C254(H254), C258(H258),
 C259(H259), C260(H260), C261(H261), C264(H264), C265(H265), C266(H266),
 C267(H267), C270(H270), C271(H271), C274(H274), C275(H275), C277(H277),
 C281(H281), C283(H283), C284(H284), C285(H285), C286(H286), C289(H289),
 C290(H290), C291(H291), C292(H292), C296(H296), C297(H297), C298(H298),
 C299(H299), C302(H302), C303(H303), C304(H304), C305(H305), C401(H401),
 C403(H403), C405(H405), C410(H410), C412(H412), C414(H414), C419(H419),
 C421(H421), C423(H423), C428(H428), C430(H430), C432(H432), C437(H437),
 C439(H439), C441(H441), C446(H446), C448(H448), C450(H450), C44B(H44J),
 C44D(H44K), C44F(H44L), C455(H455), C457(H457), C459(H459), C45B(H45J),
 C45D(H45K), C45F(H45L), C464(H464), C466(H466), C468(H468), C46A(H46M),
 C46C(H46N), C46E(H46O), C473(H473), C475(H475), C477(H477), C482(H482),
 C484(H484), C486(H486), C48B(H48M), C48D(H48N), C48F(H48O), C491(H491),
 C493(H493), C495(H495), C499(H499), C501(H501), C503(H503), C50A(H50J),
 C50C(H50K), C50E(H50L)
6.c Fitted hexagon refined as free rotating group:
 C409(C410,C411,C412,C413,C414), C445(C446,C447,C448,C449,C450), C44A(C44B,
 C44C,C44D,C44E,C44F), C454(C455,C456,C457,C458,C459), C45A(C45B,C45C,C45D,C45E,
 C45F), C463(C464,C465,C466,C467,C468), C46A(C46B,C46C,C46D,C46E,C46F),
 C472(C473,C474,C475,C476,C477), C481(C482,C483,C484,C485,C486), C48A(C48B,C48C,
 C48D,C48E,C48F), C490(C491,C492,C493,C494,C495), C499(C500,C501,C502,C503,
 C504), C50A(C50B,C50C,C50D,C50E,C50F)
6.d Idealised Me refined as rotating group:
 C406(H40A,H40B,H40C), C407(H40D,H40E,H40F), C408(H40G,H40H,H40I), C415(H41A,
 H41B,H41C), C416(H41D,H41E,H41F), C417(H41G,H41H,H41I), C424(H42A,H42B,H42C),
 C425(H42D,H42E,H42F), C426(H42G,H42H,H42I), C433(H43A,H43B,H43C), C434(H43D,
 H43E,H43F), C435(H43G,H43H,H43I), C442(H44A,H44B,H44C), C443(H44D,H44E,H44F),
 C444(H44G,H44H,H44I), C460(H46A,H46B,H46C), C461(H46D,H46E,H46F), C462(H46G,
 H46H,H46I), C469(H46J,H46K,H46L), C470(H47A,H47B,H47C), C471(H47D,H47E,H47F),
 C478(H47G,H47H,H47I), C479(H47J,H47K,H47L), C480(H48A,H48B,H48C), C487(H48D,
 H48E,H48F), C488(H48G,H48H,H48I), C489(H48J,H48K,H48L), C496(H49A,H49B,H49C),
 C497(H49D,H49E,H49F), C498(H49G,H49H,H49I), C505(H50A,H50B,H50C), C506(H50D,
 H50E,H50F), C507(H50G,H50H,H50I)
;
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'Mounted on a Cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 1542338