Engineering of Pore Geometry for Ultrahigh Capacity Methane Storage in Mesoporous Metal-Organic Frameworks.
Liang, Cong-Cong; Shi, Zhao-Lin; He, Chun-Ting; Tan, Jing; Zhou, Hu-Die; Zhou, Hao-Long; Lee, Yongjin; Zhang, Yue-Biao; Journal of the American Chemical Society 139 (2017) 13300–13303; doi:10.1021/jacs.7b08347

data_4131665
_publ_section_title
;
 Engineering of Pore Geometry for Ultrahigh Capacity Methane Storage in
 Mesoporous Metal-Organic Frameworks.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13300
_journal_page_last               13303
_journal_paper_doi               10.1021/jacs.7b08347
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '0.17(C810 H468 N126 O234 Zn72)'
_chemical_formula_sum            'C132 H78 N24 O39 Zn12'
_chemical_formula_weight         3408.62
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-07-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.07.12 svn.r3442 for OlexSys, GUI svn.r5363)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   44.192(6)
_cell_length_b                   44.192(6)
_cell_length_c                   54.961(11)
_cell_measurement_reflns_used    19618
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      17.859
_cell_measurement_theta_min      0.760
_cell_volume                     92955(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SSRF
_diffrn_radiation_wavelength     0.7293
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            41529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        17.859
_diffrn_reflns_theta_max         17.859
_diffrn_reflns_theta_min         0.760
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.365
_exptl_crystal_description       block
_exptl_crystal_F_000             10260
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
'(replace by semicolon in column 1 when used as .sqf)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         19618
_refine_ls_number_restraints     2155
_refine_ls_restrained_S_all      1.827
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.1108
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3684
_refine_ls_wR_factor_ref         0.3900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15393
_reflns_number_total             19618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08347_si_003.cif
_cod_data_source_block           ST-2_sq
_cod_original_cell_volume        92955(32)
_cod_database_code               4131665
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{C56, C56'}
3. Restrained distances
 C55-C50 \\sim C50-C52 \\sim C55_$4-C50_$4 \\sim C50_$4-C52_$4
 with sigma of 0.02
 C51-C53 \\sim C53-C54_$4 \\sim C54_$4-C51 \\sim C52-C55 \\sim C55-C54 \\sim
C54-C52 \\sim C54-C51_$4
 \\sim C51_$4-C53_$4 \\sim C53_$4-C54 \\sim C54_$4-C55_$4 \\sim C55_$4-C52_$4
\\sim C52_$4-C54_$4
 with sigma of 0.02
 C55-C51 \\sim C52-C51 \\sim C53-C52 \\sim C54-C53 \\sim C54-C54_$4 \\sim
C55-C54_$4 \\sim C54_$4-
 C53_$4 \\sim C53_$4-C52_$4 \\sim C52_$4-C51_$4 \\sim C55_$4-C51_$4 \\sim
C55_$4-C54
 with sigma of 0.02
 C49_$3-C49 \\sim C49-C49_$2 \\sim C49_$2-C49_$3
 with sigma of 0.02
 N10_$3-N10 \\sim N10-N10_$2 \\sim N10_$2-N10_$3
 with sigma of 0.02
 N10_$3-C49 \\sim N10_$3-C49_$3 \\sim N10_$2-C49_$3 \\sim N10_$2-C49_$2 \\sim
N10-C49_$2 \\sim N10-
 C49
 with sigma of 0.02
 Zn4-O8 \\sim Zn4-O79 \\sim Zn1-O9 \\sim Zn1-O80
 with sigma of 0.02
 C32_$6-C32 \\sim C33-C32 \\sim C34-C33 \\sim C34_$6-C34 \\sim C34_$6-C33_$6
\\sim C33_$6-C32_$6
 with sigma of 0.02
 C41-C35 \\sim C37-C35 \\sim C41_$6-C35 \\sim C35-C37_$6
 with sigma of 0.02
 C70-C68 \\sim C68-C74
 with sigma of 0.02
 C70-C74 \\sim C74-C72 \\sim C72-C70 \\sim C69-C71 \\sim C69-C73 \\sim C73-C71
 with sigma of 0.02
 C70-C69 \\sim C70-C71 \\sim C72-C71 \\sim C72-C73 \\sim C73-C74 \\sim C74-C69
 with sigma of 0.02
 O17_$5-C68_$5 \\sim O18_$5-C68_$5
 with sigma of 0.02
 C25-C27 \\sim C25-C31 \\sim C25'-C31' \\sim C25'-C27'
 with sigma of 0.02
 N6-C22 \\sim N6-C19 \\sim N4-C23 \\sim N4-C5 \\sim N5-C12 \\sim N5-C24 \\sim
N7-C34 \\sim N7-C39 \\sim N8'-
 C33 \\sim N8'-C29' \\sim N8-C32 \\sim N8-C29 \\sim N9-C49 \\sim N9-C46
 with sigma of 0.02
 C75-C75_$1 \\sim C75_$1-C75_$5 \\sim C75_$5-C75
 with sigma of 0.02
 N12-N12_$1 \\sim N12_$1-N12_$5 \\sim N12_$5-N12
 with sigma of 0.02
 C75_$5-C75 \\sim C75-C75_$1 \\sim C75_$1-C75_$5
 with sigma of 0.02
 N12_$5-N12_$1 \\sim N12_$5-N12 \\sim N12-N12_$1
 with sigma of 0.02
 N12_$5-C75 \\sim N12_$5-C75_$5 \\sim N12_$1-C75_$1 \\sim N12_$1-C75_$5 \\sim
N12-C75_$1 \\sim N12-
 C75
 with sigma of 0.02
 N12_$5-C75_$5 \\sim N12_$1-C75_$5 \\sim N12_$1-C75_$1 \\sim N12-C75_$1 \\sim
N12-C75 \\sim N12_$5-
 C75
 with sigma of 0.02
 N11-C72 \\sim N11-C75
 with sigma of 0.02
 N11_$5-C72_$5 \\sim N11_$5-C75_$5 \\sim N11_$1-C75_$1 \\sim N11_$1-C72_$1
\\sim N11-C75 \\sim N11-
 C72
 with sigma of 0.02
 N12-C75_$1 \\sim N12-C75 \\sim N12_$5-C75 \\sim N12_$1-C75_$5 \\sim
N12_$5-C75_$5 \\sim N12_$1-
 C75_$1
 with sigma of 0.02
 O5-C8 \\sim O4-C8 \\sim O6-C15 \\sim O7-C15 \\sim O13-C50 \\sim O12-C50 \\sim
O2-C1 \\sim O3-C1 \\sim O79-
 C25' \\sim O80-C25' \\sim O9-C25 \\sim O8-C25 \\sim O21-C35 \\sim O11-C42
\\sim O10-C42 \\sim O14-C56' ~
 O15-C56' \\sim O19-C67 \\sim O20-C67 \\sim O18-C68 \\sim O17-C68
 with sigma of 0.02
 C26-C25 \\sim C26'-C25' \\sim C36-C35 \\sim C43-C42 \\sim C57-C56 \\sim
C57'-C56' \\sim C69-C68 \\sim C67-
 C62' \\sim C67-C62 \\sim C2-C1 \\sim C9-C8 \\sim C16-C15
 with sigma of 0.02
 C58'-C66' \\sim C66'-C60' \\sim C60'-C58' \\sim C57'-C59' \\sim C57'-C65'
\\sim C65'-C59' \\sim C65'-
 C61' \\sim C65'-C63' \\sim C63'-C61' \\sim C60'-C64' \\sim C64'-C62' \\sim
C62'-C60'
 with sigma of 0.02
 C58'-C57' \\sim C59'-C58' \\sim C60'-C59' \\sim C65'-C60' \\sim C66'-C65'
\\sim C66'-C57' \\sim C65'-
 C64' \\sim C64'-C63' \\sim C63'-C62' \\sim C62'-C61' \\sim C61'-C60'
 with sigma of 0.02
 C56-C66 \\sim C56-C58 \\sim C61-C67 \\sim C67-C63 \\sim C56'-C58' \\sim
C56'-C66' \\sim C63'-C67 ~
 C67-C61'
 with sigma of 0.02
 C57-C65 \\sim C57-C59 \\sim C59-C65 \\sim C66-C58 \\sim C58-C60 \\sim C60-C66
\\sim C65-C63 \\sim C65-C61
 \\sim C61-C63 \\sim C64-C60 \\sim C60-C62 \\sim C62-C64
 with sigma of 0.02
 C66-C57 \\sim C66-C65 \\sim C65-C60 \\sim C60-C59 \\sim C59-C58 \\sim C58-C57
\\sim C65-C64 \\sim C64-C63
 \\sim C63-C62 \\sim C62-C61 \\sim C61-C60
 with sigma of 0.02
4. Restrained planarity
 N9_$3, N9_$3, N9_$2, N9_$2, N9, N10_$3, N10, N10_$3, N10_$2, N10, N10, N10_$2,
  N10_$2, N10_$3, C49, C49, C49_$3, C49_$3, C49_$3, C49_$2, C49_$2, C49, C49_$3,
  C49_$2, C49_$2
 with sigma of 0.1
 N11, C68, C72, C73, C74, C69, C70, C71
 with sigma of 0.1
 O17, O18, C68, C69
 with sigma of 0.1
 N7_$6, N7, N7_$6, N8_$6, N8_$6, N8, N8, N8'_$6, N8'_$6, N8', C32_$6, C32_$6,
 C32_$6, C32, C32, C32, C32_$6, C32, C33_$6, C33, C33, C33_$6, C33, C33_$6,
 C33_$6, C34, C34_$6, C34_$6, C34_$6, C34, C34_$6, C34
 with sigma of 0.1
 N11, N11, N11_$1, N11_$1, N11, N11_$1, N12_$1, N12_$5, N12_$5, N12_$1, N12,
 N12, N12_$5, N12_$1, N12, N12, N12_$5, C75_$1, C75_$5, C75, C75_$5, C75_$1,
 C75, C75_$1, C75_$1, C75, C75_$5, C75
 with sigma of 0.1
 N11_$1, N11_$5, N11_$1, N11_$5, N11, N12_$1, N12_$1, N12_$5, N12_$1, N12,
 N12_$5, N12_$5, N12, N12, C75_$1, C75_$1, C75, C75_$5, C75_$5, C75_$1, C75_$5,
 C75_$5, C75, C75_$1, C75
 with sigma of 0.1
 N12, C75, N12_$1, C75_$1, N12_$5, C75_$5, N12, C75, N12_$5, C75, N12, C75_$1,
 N12_$5, C75_$5, N12_$1, C75_$1, N12_$1, C75_$5, N11, N11_$5, N11_$1
 with sigma of 0.1
 C56', C57', C57', C57', C58', C58', C58', C59', C59', C59', C60', C60', C60',
 C60', C61', C61', C61', C62', C62', C62', C63', C63', C63', C64', C64', C64',
 C65', C65', C65', C65', C66', C66', C66', C67
 with sigma of 0.1
 C56, C56, C57, C57, C57, C57, C58, C58, C58, C59, C59, C59, C60, C60, C60,
 C60, C61, C61, C61, C62, C62, C62, C63, C63, C63, C64, C64, C64, C65, C65, C65,
  C65, C66, C66, C66, C67
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(O79) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C25')
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O80) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(N6) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N8') \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C31') \\sim Ueq, Uanis(C30')
\\sim Ueq, Uanis(C29') \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31') \\sim Ueq, Uanis(C30')
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C30') \\sim Ueq, Uanis(C29') \\sim Ueq, Uanis(N8)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(N8') \\sim Ueq, Uanis(C29') \\sim Ueq,
Uanis(N8) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(N8') \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C26')
\\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(C27') \\sim Ueq, Uanis(C27') \\sim Ueq,
Uanis(C26') \\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(C27') \\sim Ueq,
Uanis(C29') \\sim Ueq, Uanis(C28') \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O18) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(N12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(O8) = Uanis(O79) = Uanis(O9) = Uanis(O80)
Uanis(C25) = Uanis(C25')
Uanis(C71) = Uanis(C72) = Uanis(C70) = Uanis(C69) = Uanis(C74) = Uanis(C73)
Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C7) = Uanis(C6)
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31) =
Uanis(C31') = Uanis(C30') = Uanis(C29') = Uanis(C28') = Uanis(C27') =
Uanis(C26')
Uanis(C75) = Uanis(N12) = Uanis(C75) = Uanis(N12) = Uanis(C75) = Uanis(N12)
Uanis(C56') = Uanis(C56)
Uanis(C62') = Uanis(C63') = Uanis(C64') = Uanis(C59) = Uanis(C58) = Uanis(C66')
= Uanis(C57) = Uanis(C58') = Uanis(C66) = Uanis(C57') = Uanis(C65') =
Uanis(C60) = Uanis(C62) = Uanis(C61') = Uanis(C63) = Uanis(C64) = Uanis(C59') =
Uanis(C65) = Uanis(C60') = Uanis(C61)
6. Rigid body (RIGU) restrains
 O2, O3, N4, C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, N2, C24, N1, C23, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, O7, N6, C15, C16, C21, C20, C19, C18, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, O12, O12, O12, O13, O13, O13, C50, C50, C50, C50, C50, C50, C50, C51,
 C51, C51, C51, C51, C51, C51, C51, C52, C52, C52, C52, C52, C52, C53, C53, C53,
  C53, C53, C53, C54, C54, C54, C54, C54, C54, C54, C54, C55, C55, C55, C55,
 C55, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, O11, N9, C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, N10, N10, N10, N10, N10, N10, N10, N10, C49, C49, C49, C49, C49, C49,
 C49, C49, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, O18, C68, C72, C73, C74, C69, C70, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N5, C8, C9, C14, C13, C12, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, N8', C25, C25', C26, C27, C28, C29, C30, C31, C26', C29', C28', C27'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, N7, C32, C33, C34, C35, C39, C40, C41, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N11, N11, N11, N12, N12, N12, C75, C75, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14, O14, O14, O15, O15, O15, O19, O19, O20, O20, C56, C56, C56, C56', C56',
 C56', C57, C57, C57, C57, C57', C57', C57', C58, C58, C58, C58', C58', C58',
 C59, C59, C59, C59', C59', C59', C60, C60, C60, C60, C60', C60', C60', C60',
 C61, C61, C61, C61', C61', C61', C62, C62, C62, C62, C62', C62', C62', C62',
 C63, C63, C63, C63', C63', C63', C64, C64, C64, C64', C64', C64', C65, C65,
 C65, C65, C65, C65', C65', C65', C65', C66, C66, C66, C66', C66', C66', C67,
 C67, C67, C67, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C56')=1-FVAR(1)
 Sof(C56)=FVAR(1)
 Fixed Sof: O8(0.5) O9(0.5) O17(0.5) O18(0.5) O79(0.5) O80(0.5) N7(0.5)
 H7(0.5) N8(0.5) H8(0.5) N8'(0.5) H8'(0.5) N11(0.5) H11(0.5) N12(0.5) C25(0.5)
 C25'(0.5) C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5) C26'(0.5) C31'(0.5) H31'(0.5) C30'(0.5) H30'(0.5)
 C29'(0.5) C28'(0.5) H28'(0.5) C27'(0.5) H27'(0.5) C39(0.5) C40(0.5) H40(0.5)
 C41(0.5) H41(0.5) C36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C57(0.5)
 C57'(0.5) C58(0.5) H58(0.5) C58'(0.5) H58'(0.5) C59(0.5) H59(0.5) C59'(0.5)
 H59'(0.5) C60(0.5) C60'(0.5) C61(0.5) H61(0.5) C61'(0.5) H61'(0.5) C62(0.5)
 C62'(0.5) C63(0.5) H63(0.5) C63'(0.5) H63'(0.5) C64(0.5) H64(0.5) C64'(0.5)
 H64'(0.5) C65(0.5) C65'(0.5) C66(0.5) H66(0.5) C66'(0.5) H66'(0.5) C68(0.5)
 C72(0.5) C73(0.5) H73(0.5) C74(0.5) H74(0.5) C69(0.5) C70(0.5) H70(0.5)
 C71(0.5) H71(0.5) C75(0.5)
8.a Riding coordinates:
 N7(H7)
8.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), N6(H6), N8(H8), N8'(H8'), N9(H9), N11(H11), C3(H3), C4(H4A),
 C6(H6A), C7(H7A), C14(H14), C13(H13), C11(H11A), C10(H10), C21(H21), C20(H20),
 C18(H18), C17(H17), C27(H27), C28(H28), C30(H30), C31(H31), C31'(H31'),
 C30'(H30'), C28'(H28'), C27'(H27'), C40(H40), C41(H41), C37(H37), C38(H38),
 C44(H44), C45(H45), C47(H47), C48(H48), C52(H52), C53(H53), C55(H55), C58(H58),
  C58'(H58'), C59(H59), C59'(H59'), C61(H61), C61'(H61'), C63(H63), C63'(H63'),
 C64(H64), C64'(H64'), C66(H66), C66'(H66'), C73(H73), C74(H74), C70(H70),
 C71(H71)
8.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C9(C14,C13,C12,C11,C10), C16(C21,C20,C19,C18,C17), C22(N2,
 C24,N1,C23,N3), C26(C27,C28,C29,C30,C31), C26'(C31',C30',C29',C28',C27'),
 C39(C40,C41,C36,C37,C38), C43(C44,C45,C46,C47,C48), C72(C73,C74,C69,C70,C71)
;
_olex2_submission_special_instructions 'No special instructions were received'