Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the Nitrous Oxide Reductase Active Site, CuZ*.
Johnson, Brittany J.; Lindeman, Sergey V.; Mankad, Neal P.; Inorganic chemistry 53 (2014) 10611–10619; doi:10.1021/ic501720h

data_4341475
_publ_section_title
;
 Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the
 Nitrous Oxide Reductase Active Site, CuZ*.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10611
_journal_page_last               10619
_journal_paper_doi               10.1021/ic501720h
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '1(C72 H63 Cu3 N9 P6), F6 P, 3(C4 H8 O)'
_chemical_formula_sum            'C84 H87 Cu3 F6 N9 O3 P7'
_chemical_formula_weight         1792.04
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                79.6448(10)
_cell_angle_beta                 82.6818(13)
_cell_angle_gamma                75.0872(13)
_cell_formula_units_Z            4
_cell_length_a                   13.1050(2)
_cell_length_b                   22.7156(3)
_cell_length_c                   29.5406(4)
_cell_measurement_reflns_used    68764
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6300
_cell_measurement_theta_min      3.4960
_cell_volume                     8328.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega  -46.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310   37.0000   30.0000 81

  2 omega -114.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310  -57.0000 -120.0000 99

  3 omega   -4.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310   37.0000  -60.0000 30

  4 omega  -90.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310  125.0000   90.0000 88

  5 omega   62.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8310 -125.0000    0.0000 30

  6 omega  -50.00   -9.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   45.0000    0.0000 41

  7 omega -130.00  -89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000  -60.0000 41

  8 omega  -40.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   45.0000 -120.0000 26

  9 omega   33.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -45.0000  -60.0000 65

 10 omega   91.00  150.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   45.0000   60.0000 59

 11 omega   53.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -77.0000   60.0000 37

 12 omega   34.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -30.0000   30.0000 44

 13 omega   25.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -94.0000  -30.0000 83

 14 omega   45.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -94.0000   60.0000 63

 15 omega   23.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -94.0000  150.0000 81

 16 omega   40.00   80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -30.0000 -150.0000 40

 17 omega   32.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429 -125.0000  -90.0000 89

 18 omega   33.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -45.0000  120.0000 56

 19 omega   23.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -94.0000  -90.0000 66

 20 omega   31.00  171.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429    0.0000 -150.0000 140

 21 omega -115.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310  -57.0000    0.0000 104

 22 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310  -77.0000  -60.0000 113

 23 omega  -49.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310   37.0000  -90.0000 84

 24 omega -115.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310  -57.0000  120.0000 104

 25 omega -140.00  -28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000 -120.0000 112

 26 omega -140.00  -28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  120.0000 112

 27 omega -140.00  -28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000   30.0000 112

 28 omega -140.00  -28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  -37.9048 112

 29 omega   73.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   77.0000    0.0000 105

 30 omega   79.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   45.0000 -120.0000 99

 31 omega   77.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   61.0000  -90.0000 101

 32 omega   77.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   30.0000  -30.0000 101

 33 omega   77.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   61.0000  150.0000 101

 34 omega   23.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429  -94.0000  -90.0000 86

 35 omega   73.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   77.0000   90.0000 105

 36 omega   77.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0429   61.0000 -180.0000 101

 37 omega -120.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8310  -77.0000  120.0000 110

 38 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8310 -125.0000   60.0000 75
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0367396000
_diffrn_orient_matrix_UB_12      -0.0671666000
_diffrn_orient_matrix_UB_13      -0.0092756000
_diffrn_orient_matrix_UB_21      0.0336089000
_diffrn_orient_matrix_UB_22      0.0228288000
_diffrn_orient_matrix_UB_23      -0.0506624000
_diffrn_orient_matrix_UB_31      0.1114838000
_diffrn_orient_matrix_UB_32      -0.0034385000
_diffrn_orient_matrix_UB_33      0.0133569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            156426
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.79
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.720
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.4436
_exptl_crystal_size_mid          0.3995
_exptl_crystal_size_min          0.1324
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2538
_refine_ls_number_reflns         33081
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+9.7102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                28596
_reflns_number_total             33081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501720h_si_002.cif
_cod_data_source_block           neal1m
_cod_database_code               4341475
_chemical_oxdiff_formula         'Cu3 P F6 N6 P6 N3 Ph12 H3 C4 H8 O'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P7-F1 = P7-F2 = P7-F3 = P7-F4 = P7-F5 = P7-F6
 1.56169 with sigma of 0.02
 P7X-F1X = P7X-F2X = P7X-F3X = P7X-F4X = P7X-F5X = P7X-F6X
 1.56169 with sigma of 0.02
 P7A-F1A = P7A-F2A = P7A-F3A = P7A-F4A = P7A-F5A = P7A-F6A
 1.56169 with sigma of 0.02
 P7B-F1B = P7B-F2B = P7B-F3B = P7B-F4B = P7B-F5B = P7B-F6B
 1.56169 with sigma of 0.02
3. Rigid bond restraints
 P7, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P7X, F1X, F2X, F3X, F4X, F5X, F6X
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P7A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P7B, F1B, F2B, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu3, P4, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu3X, P4X, C37X, C38X, C39X, C40X, C41X, C42X, C43X, C44X, C45X, C46X, C47X,
 C48X
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37A, C38A, C39A, C40A, C41A, C42A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37B, C38B, C39B, C40B, C41B, C42B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P5A, C49A, C50A, C51A, C52A, C53A, C54A, C55A, C56A, C57A, C58A, C59A, C60A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P5B, C49B, C50B, C51B, C52B, C53B, C54B, C55B, C56B, C57B, C58B, C59B, C60B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1S, C2S, C3S, C4S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1Q, C2Q, C3Q, C4Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9S, C10S, C11S, C12S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9Q, C10Q, C11Q, C12Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21S, C22S, C23S, C24S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21Q, C22Q, C23Q, C24Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Cu3) = Uanis(Cu3X)
Uanis(P4) = Uanis(P4X)
Uanis(C37) = Uanis(C37X)
Uanis(C43) = Uanis(C43X)
Uanis(C37A) = Uanis(C37B)
Uanis(P7) = Uanis(P7X)
Uanis(P7A) = Uanis(P7B)
5. Same fragment restrains
{Cu3, P4, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48}
as
{Cu3X, P4X, C37X, C38X, C39X, C40X, C41X, C42X, C43X, C44X, C45X, C46X, C47X,
C48X}
{P5A, C49A, C50A, C51A, C52A, C53A, C54A, C55A, C56A, C57A, C58A, C59A, C60A}
as
{P5B, C49B, C50B, C51B, C52B, C53B, C54B, C55B, C56B, C57B, C58B, C59B, C60B}
{C37A, C38A, C39A, C40A, C41A, C42A}
as
{C37B, C38B, C39B, C40B, C41B, C42B}
{P7, F1, F2, F3, F4, F5, F6}
as
{P7X, F1X, F2X, F3X, F4X, F5X, F6X}
{P7, F1, F2, F3, F4, F5, F6}
as
{P7A, F1A, F2A, F3A, F4A, F5A, F6A}
{P7, F1, F2, F3, F4, F5, F6}
as
{P7B, F1B, F2B, F3B, F4B, F5B, F6B}
{C1S, C2S, C3S, C4S}
as
{C1Q, C2Q, C3Q, C4Q}
{C9S, C10S, C11S, C12S}
as
{C9Q, C10Q, C11Q, C12Q}
{C21S, C22S, C23S, C24S}
as
{C21Q, C22Q, C23Q, C24Q}
6. Others
 Sof(P7X)=Sof(F1X)=Sof(F2X)=Sof(F3X)=Sof(F4X)=Sof(F5X)=Sof(F6X)=1-FVAR(1)
 Sof(P7)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(2)
 Sof(P7B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(P7A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(3)
 Sof(Cu3X)=Sof(P4X)=Sof(C37X)=Sof(C38X)=Sof(H38X)=Sof(C39X)=Sof(H39X)=
 Sof(C40X)=Sof(H40X)=Sof(C41X)=Sof(H41X)=Sof(C42X)=Sof(H42X)=Sof(C43X)=
 Sof(C44X)=Sof(H44X)=Sof(C45X)=Sof(H45X)=Sof(C46X)=Sof(H46X)=Sof(C47X)=
 Sof(H47X)=Sof(C48X)=Sof(H48X)=1-FVAR(4)
 Sof(Cu3)=Sof(P4)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=FVAR(4)
 Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=
 Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=1-FVAR(5)
 Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=FVAR(5)
 Sof(P5B)=Sof(C49B)=Sof(C50B)=Sof(H50B)=Sof(C51B)=Sof(H51B)=Sof(C52B)=
 Sof(H52B)=Sof(C53B)=Sof(H53B)=Sof(C54B)=Sof(H54B)=Sof(C55B)=Sof(C56B)=
 Sof(H56B)=Sof(C57B)=Sof(H57B)=Sof(C58B)=Sof(H58B)=Sof(C59B)=Sof(H59B)=
 Sof(C60B)=Sof(H60B)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=Sof(C2Q)=Sof(H2QA)=Sof(H2QB)=
 Sof(C3Q)=Sof(H3QA)=Sof(H3QB)=Sof(C4Q)=Sof(H4QA)=Sof(H4QB)=1-FVAR(6)
 Sof(P5A)=Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=
 Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(C56A)=
 Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=
 Sof(C60A)=Sof(H60A)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(6)
 Sof(C9Q)=Sof(H9QA)=Sof(H9QB)=Sof(C10Q)=Sof(H10D)=Sof(H10E)=Sof(C11Q)=
 Sof(H11D)=Sof(H11E)=Sof(C12Q)=Sof(H12D)=Sof(H12E)=1-FVAR(7)
 Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10C)=Sof(H10B)=Sof(C11S)=
 Sof(H11B)=Sof(H11C)=Sof(C12S)=Sof(H12B)=Sof(H12C)=FVAR(7)
 Sof(C21Q)=Sof(H21D)=Sof(H21E)=Sof(C22Q)=Sof(H22D)=Sof(H22E)=Sof(C23Q)=
 Sof(H23D)=Sof(H23E)=Sof(C24Q)=Sof(H24D)=Sof(H24E)=1-FVAR(8)
 Sof(C21S)=Sof(H21B)=Sof(H21C)=Sof(C22S)=Sof(H22B)=Sof(H22C)=Sof(C23S)=
 Sof(H23B)=Sof(H23C)=Sof(C24S)=Sof(H24B)=Sof(H24C)=FVAR(8)
7.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C1Q(H1QA,
 H1QB), C2Q(H2QA,H2QB), C3Q(H3QA,H3QB), C4Q(H4QA,H4QB), C5S(H5SA,H5SB),
 C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10C,
 H10B), C11S(H11B,H11C), C12S(H12B,H12C), C9Q(H9QA,H9QB), C10Q(H10D,H10E),
 C11Q(H11D,H11E), C12Q(H12D,H12E), C13S(H13A,H13B), C14S(H14B,H14C), C15S(H15B,
 H15C), C16S(H16B,H16C), C17S(H17B,H17C), C18S(H18B,H18C), C19S(H19A,H19B),
 C20S(H20B,H20C), C21S(H21B,H21C), C22S(H22B,H22C), C23S(H23B,H23C), C24S(H24B,
 H24C), C21Q(H21D,H21E), C22Q(H22D,H22E), C23Q(H23D,H23E), C24Q(H24D,H24E)
7.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C38X(H38X), C39X(H39X), C40X(H40X), C41X(H41X),
 C42X(H42X), C44X(H44X), C45X(H45X), C46X(H46X), C47X(H47X), C48X(H48X),
 C2(H2B), C3(H3B), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A),
 C54A(H54A), C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A), C60A(H60A),
 C50B(H50B), C51B(H51B), C52B(H52B), C53B(H53B), C54B(H54B), C56B(H56B),
 C57B(H57B), C58B(H58B), C59B(H59B), C60B(H60B), C2A(H2AA), C3A(H3AA), C4A(H4A),
  C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C20A(H20A),
 C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A),
 C42A(H42A), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B), C42B(H42B),
 C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C62A(H62A),
 C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A), C68A(H68A), C69A(H69A),
 C70A(H70A), C71A(H71A), C72A(H72A)
;
_olex2_submission_special_instructions 'No special instructions were received'