# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zz11molt
_audit_block_doi                 10.5517/ccdc.csd.cc1yz9ks
_database_code_depnum_ccdc_archive 'CCDC 1816586'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201800834 2018
loop_
_audit_author_name
_audit_author_address
'Herman H Y Sung'
'The Hong Kong University of Science and Technology, Clear water bay, Kowloon, HongKong'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.	2022-06-14 downloaded from the CCDC.
;
_audit_creation_date             2016-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        o-MCBA
_chemical_formula_moiety         'C20 H15 N O2'
_chemical_formula_sum            'C20 H15 N O2'
_chemical_formula_weight         301.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.60302(11)
_cell_length_b                   15.2081(3)
_cell_length_c                   52.3345(10)
_cell_angle_alpha                90
_cell_angle_beta                 89.8995(16)
_cell_angle_gamma                90
_cell_volume                     6051.31(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14721
_cell_measurement_temperature    99.93(19)
_cell_measurement_theta_max      29.3090
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0509

_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            34191

_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00  106.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1126   37.0000  -60.0000 140

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   60.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1126  -99.0000  150.0000 107

#__ type_ start__ end____ width___ exp.time_
  3 omega  -63.00   44.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.1126  -77.0000   30.0000 143

#__ type_ start__ end____ width___ exp.time_
  4 omega -115.00  -79.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6439  178.0000 -180.0000 48
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0351498000
_diffrn_orient_matrix_UB_12      -0.0390714000
_diffrn_orient_matrix_UB_13      0.0053788000
_diffrn_orient_matrix_UB_21      0.0705145000
_diffrn_orient_matrix_UB_22      -0.0245218000
_diffrn_orient_matrix_UB_23      -0.0053059000
_diffrn_orient_matrix_UB_31      0.0498165000
_diffrn_orient_matrix_UB_32      0.0071035000
_diffrn_orient_matrix_UB_33      0.0112537000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.557
_reflns_Friedel_fraction_full    0.550
_reflns_Friedel_fraction_max     0.541
_reflns_number_gt                17369
_reflns_number_total             17972
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 5286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1665
_refine_ls_number_reflns         17972
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.004
_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/[σ²(Fo²)+(0.0950P)²+9.0350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C16D) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
  C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C18A(H18A), C19A(H19A),
 C20A(H20A), C21A(H21A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B), C18B(H18B), C19B(H19B), C20B(H20B),
 C21B(H21B), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C12C(H12C), C13C(H13C),
 C14C(H14C), C15C(H15C), C18C(H18C), C19C(H19C), C20C(H20C), C21C(H21C),
 C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C12D(H12D), C13D(H13D), C14D(H14D),
 C15D(H15D), C18D(H18D), C19D(H19D), C20D(H20D), C21D(H21D), C2E(H2E), C3E(H3E),
  C4E(H4E), C5E(H5E), C12E(H12E), C13E(H13E), C14E(H14E), C15E(H15E),
 C18E(H18E), C19E(H19E), C20E(H20E), C21E(H21E), C2F(H2F), C3F(H3F), C4F(H4F),
 C5F(H5F), C12F(H12F), C13F(H13F), C14F(H14F), C15F(H15F), C18F(H18F),
 C19F(H19F), C20F(H20F), C21F(H21F), C2G(H2G), C3G(H3G), C4G(H4G), C5G(H5G),
 C12G(H12G), C13G(H13G), C14G(H14G), C15G(H15G), C18G(H18G), C19G(H19G),
 C20G(H20G), C21G(H21G)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C8C(H8CA,H8CB,
 H8CC), C8D(H8DA,H8DB,H8DC), C8E(H8EA,H8EB,H8EC), C8F(H8FA,H8FB,H8FC), C8G(H8GA,
 H8GB,H8GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2266(6) -0.3922(3) 0.36714(7) 0.0250(9) Uani 1 1 d . . . . .
O2 O 0.0522(6) -0.3699(3) 0.40083(8) 0.0252(9) Uani 1 1 d . . . . .
N1 N 0.2330(6) -0.3069(3) 0.44346(9) 0.0159(10) Uani 1 1 d . . . . .
C1 C 0.3761(7) -0.3535(3) 0.43188(10) 0.0142(11) Uani 1 1 d . . . . .
C2 C 0.5314(8) -0.3603(4) 0.44553(11) 0.0201(12) Uani 1 1 d . . . . .
H2 H 0.5397 -0.3345 0.4620 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6740(8) -0.4040(4) 0.43538(11) 0.0218(12) Uani 1 1 d . . . . .
H3 H 0.7791 -0.4100 0.4450 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6628(8) -0.4393(3) 0.41083(11) 0.0210(12) Uani 1 1 d . . . . .
H4 H 0.7611 -0.4690 0.4036 0.025 Uiso 1 1 calc R . . . .
C5 C 0.5089(8) -0.4311(4) 0.39691(11) 0.0203(12) Uani 1 1 d . . . . .
H5 H 0.5033 -0.4553 0.3802 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3612(8) -0.3880(3) 0.40693(11) 0.0169(11) Uani 1 1 d . . . . .
C7 C 0.1949(8) -0.3814(3) 0.39191(10) 0.0182(11) Uani 1 1 d . . . . .
C8 C 0.0722(10) -0.3863(4) 0.35111(12) 0.0304(15) Uani 1 1 d . . . . .
H8A H 0.1055 -0.3969 0.3333 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.0205 -0.3275 0.3527 0.046 Uiso 1 1 calc GR . . . .
H8C H -0.0140 -0.4305 0.3565 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.1757(8) -0.2232(4) 0.43697(9) 0.0153(11) Uani 1 1 d . . . . .
C12 C 0.2407(9) -0.1664(4) 0.41842(10) 0.0187(12) Uani 1 1 d . . . . .
H12 H 0.3352 -0.1833 0.4076 0.022 Uiso 1 1 calc R . . . .
C13 C 0.1631(8) -0.0843(4) 0.41623(10) 0.0198(12) Uani 1 1 d . . . . .
H13 H 0.2063 -0.0444 0.4038 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0220(8) -0.0584(4) 0.43202(10) 0.0179(11) Uani 1 1 d . . . . .
H14 H -0.0272 -0.0013 0.4303 0.021 Uiso 1 1 calc R . . . .
C15 C -0.0452(8) -0.1165(3) 0.45007(10) 0.0172(11) Uani 1 1 d . . . . .
H15 H -0.1417 -0.0999 0.4606 0.021 Uiso 1 1 calc R . . . .
C16 C 0.0309(7) -0.2000(4) 0.45258(10) 0.0148(11) Uani 1 1 d . . . . .
C17 C -0.0005(8) -0.2746(4) 0.46919(10) 0.0164(11) Uani 1 1 d . . . . .
C18 C -0.1198(8) -0.2924(4) 0.48889(11) 0.0222(12) Uani 1 1 d . . . . .
H18 H -0.2059 -0.2499 0.4935 0.027 Uiso 1 1 calc R . . . .
C19 C -0.1118(9) -0.3719(4) 0.50163(11) 0.0255(14) Uani 1 1 d . . . . .
H19 H -0.1917 -0.3838 0.5152 0.031 Uiso 1 1 calc R . . . .
C20 C 0.0132(9) -0.4349(4) 0.49468(11) 0.0224(13) Uani 1 1 d . . . . .
H20 H 0.0151 -0.4895 0.5035 0.027 Uiso 1 1 calc R . . . .
C21 C 0.1347(8) -0.4203(4) 0.47527(10) 0.0167(11) Uani 1 1 d . . . . .
H21 H 0.2191 -0.4635 0.4705 0.020 Uiso 1 1 calc R . . . .
C22 C 0.1261(7) -0.3382(3) 0.46298(9) 0.0135(11) Uani 1 1 d . . . . .
O1A O 0.5929(5) -0.1961(3) 0.37804(7) 0.0209(9) Uani 1 1 d . . . . .
O2A O 0.7625(5) -0.2157(3) 0.34342(8) 0.0262(9) Uani 1 1 d . . . . .
N1A N 0.5805(7) -0.2715(3) 0.30057(8) 0.0158(10) Uani 1 1 d . . . . .
C1A C 0.4357(7) -0.2324(3) 0.31354(10) 0.0143(11) Uani 1 1 d . . . . .
C2A C 0.2750(8) -0.2274(4) 0.30092(10) 0.0185(12) Uani 1 1 d . . . . .
H2A H 0.2630 -0.2528 0.2844 0.022 Uiso 1 1 calc R . . . .
C3A C 0.1308(8) -0.1852(4) 0.31221(11) 0.0193(12) Uani 1 1 d . . . . .
H3A H 0.0222 -0.1808 0.3034 0.023 Uiso 1 1 calc R . . . .
C4A C 0.1487(8) -0.1501(4) 0.33643(10) 0.0173(11) Uani 1 1 d . . . . .
H4A H 0.0521 -0.1210 0.3443 0.021 Uiso 1 1 calc R . . . .
C5A C 0.3056(8) -0.1572(4) 0.34919(10) 0.0169(11) Uani 1 1 d . . . . .
H5A H 0.3156 -0.1334 0.3659 0.020 Uiso 1 1 calc R . . . .
C6A C 0.4509(8) -0.1987(3) 0.33815(10) 0.0162(11) Uani 1 1 d . . . . .
C7A C 0.6207(8) -0.2049(3) 0.35281(10) 0.0159(11) Uani 1 1 d . . . . .
C8A C 0.7512(9) -0.2015(4) 0.39380(11) 0.0259(13) Uani 1 1 d . . . . .
H8AA H 0.8311 -0.1533 0.3893 0.039 Uiso 1 1 calc GR . . . .
H8AB H 0.8101 -0.2579 0.3908 0.039 Uiso 1 1 calc GR . . . .
H8AC H 0.7186 -0.1970 0.4119 0.039 Uiso 1 1 calc GR . . . .
C11A C 0.6500(8) -0.3544(4) 0.30459(10) 0.0167(11) Uani 1 1 d . . . . .
C12A C 0.5992(8) -0.4188(3) 0.32161(10) 0.0160(11) Uani 1 1 d . . . . .
H12A H 0.5052 -0.4090 0.3333 0.019 Uiso 1 1 calc R . . . .
C13A C 0.6890(9) -0.4986(4) 0.32133(11) 0.0256(14) Uani 1 1 d . . . . .
H13A H 0.6549 -0.5440 0.3328 0.031 Uiso 1 1 calc R . . . .
C14A C 0.8296(8) -0.5130(4) 0.30432(10) 0.0202(12) Uani 1 1 d . . . . .
H14A H 0.8908 -0.5675 0.3045 0.024 Uiso 1 1 calc R . . . .
C15A C 0.8793(9) -0.4471(4) 0.28710(11) 0.0222(12) Uani 1 1 d . . . . .
H15A H 0.9724 -0.4572 0.2753 0.027 Uiso 1 1 calc R . . . .
C16A C 0.7924(8) -0.3676(4) 0.28730(10) 0.0166(11) Uani 1 1 d . . . . .
C17A C 0.8105(8) -0.2866(4) 0.27295(10) 0.0176(12) Uani 1 1 d . . . . .
C18A C 0.9256(8) -0.2591(4) 0.25346(10) 0.0196(12) Uani 1 1 d . . . . .
H18A H 1.0124 -0.2977 0.2467 0.024 Uiso 1 1 calc R . . . .
C19A C 0.9086(9) -0.1740(4) 0.24437(11) 0.0242(13) Uani 1 1 d . . . . .
H19A H 0.9839 -0.1539 0.2311 0.029 Uiso 1 1 calc R . . . .
C20A C 0.7820(8) -0.1175(4) 0.25449(10) 0.0207(12) Uani 1 1 d . . . . .
H20A H 0.7763 -0.0589 0.2483 0.025 Uiso 1 1 calc R . . . .
C21A C 0.6653(8) -0.1434(4) 0.27307(10) 0.0147(11) Uani 1 1 d . . . . .
H21A H 0.5781 -0.1043 0.2794 0.018 Uiso 1 1 calc R . . . .
C22A C 0.6793(7) -0.2283(4) 0.28216(10) 0.0163(11) Uani 1 1 d . . . . .
O1B O 0.0564(5) -0.3446(3) 0.11858(7) 0.0185(8) Uani 1 1 d . . . . .
O2B O 0.2539(5) -0.4000(3) 0.14637(7) 0.0206(9) Uani 1 1 d . . . . .
N1B N 0.0910(6) -0.3741(3) 0.19634(8) 0.0149(9) Uani 1 1 d . . . . .
C1B C -0.0555(8) -0.4083(3) 0.18245(10) 0.0150(11) Uani 1 1 d . . . . .
C2B C -0.2041(8) -0.4361(4) 0.19570(10) 0.0167(11) Uani 1 1 d . . . . .
H2B H -0.2067 -0.4317 0.2138 0.020 Uiso 1 1 calc R . . . .
C3B C -0.3458(8) -0.4695(4) 0.18320(10) 0.0182(12) Uani 1 1 d . . . . .
H3B H -0.4434 -0.4906 0.1928 0.022 Uiso 1 1 calc R . . . .
C4B C -0.3502(8) -0.4734(3) 0.15655(12) 0.0204(12) Uani 1 1 d . . . . .
H4B H -0.4505 -0.4955 0.1479 0.024 Uiso 1 1 calc R . . . .
C5B C -0.2041(8) -0.4441(4) 0.14312(10) 0.0166(11) Uani 1 1 d . . . . .
H5B H -0.2050 -0.4457 0.1250 0.020 Uiso 1 1 calc R . . . .
C6B C -0.0543(7) -0.4120(3) 0.15595(10) 0.0146(11) Uani 1 1 d . . . . .
C7B C 0.1026(7) -0.3852(3) 0.14051(10) 0.0139(11) Uani 1 1 d . . . . .
C8B C 0.1999(8) -0.3134(4) 0.10296(11) 0.0203(12) Uani 1 1 d . . . . .
H8BA H 0.1541 -0.2925 0.0866 0.030 Uiso 1 1 calc GR . . . .
H8BB H 0.2833 -0.3614 0.1000 0.030 Uiso 1 1 calc GR . . . .
H8BC H 0.2598 -0.2650 0.1117 0.030 Uiso 1 1 calc GR . . . .
C11B C 0.1609(8) -0.2901(3) 0.19445(10) 0.0170(11) Uani 1 1 d . . . . .
C12B C 0.1100(8) -0.2195(4) 0.17938(10) 0.0183(12) Uani 1 1 d . . . . .
H12B H 0.0169 -0.2255 0.1674 0.022 Uiso 1 1 calc R . . . .
C13B C 0.1969(8) -0.1409(4) 0.18210(10) 0.0189(12) Uani 1 1 d . . . . .
H13B H 0.1639 -0.0925 0.1717 0.023 Uiso 1 1 calc R . . . .
C14B C 0.3333(8) -0.1302(4) 0.19989(10) 0.0206(13) Uani 1 1 d . . . . .
H14B H 0.3896 -0.0748 0.2017 0.025 Uiso 1 1 calc R . . . .
C15B C 0.3859(8) -0.2009(4) 0.21491(10) 0.0184(12) Uani 1 1 d . . . . .
H15B H 0.4789 -0.1947 0.2269 0.022 Uiso 1 1 calc R . . . .
C16B C 0.2991(8) -0.2811(3) 0.21206(9) 0.0136(11) Uani 1 1 d . . . . .
C17B C 0.3138(8) -0.3643(3) 0.22510(10) 0.0160(11) Uani 1 1 d . . . . .
C18B C 0.4276(8) -0.3958(4) 0.24448(10) 0.0203(12) Uani 1 1 d . . . . .
H18B H 0.5182 -0.3596 0.2512 0.024 Uiso 1 1 calc R . . . .
C19B C 0.4036(8) -0.4803(4) 0.25335(11) 0.0210(12) Uani 1 1 d . . . . .
H19B H 0.4786 -0.5023 0.2664 0.025 Uiso 1 1 calc R . . . .
C20B C 0.2698(9) -0.5348(4) 0.24343(10) 0.0220(13) Uani 1 1 d . . . . .
H20B H 0.2567 -0.5928 0.2499 0.026 Uiso 1 1 calc R . . . .
C21B C 0.1573(8) -0.5059(4) 0.22445(10) 0.0165(11) Uani 1 1 d . . . . .
H21B H 0.0667 -0.5427 0.2180 0.020 Uiso 1 1 calc R . . . .
C22B C 0.1816(8) -0.4201(3) 0.21505(9) 0.0140(11) Uani 1 1 d . . . . .
O1C O 0.2305(5) -0.7886(3) 0.63549(7) 0.0178(8) Uani 1 1 d . . . . .
O2C O 0.0297(6) -0.8433(3) 0.60781(8) 0.0223(9) Uani 1 1 d . . . . .
N1C N 0.1942(6) -0.8174(3) 0.55775(8) 0.0130(9) Uani 1 1 d . . . . .
C1C C 0.3403(7) -0.8516(3) 0.57176(10) 0.0129(10) Uani 1 1 d . . . . .
C2C C 0.4887(8) -0.8799(4) 0.55816(10) 0.0190(12) Uani 1 1 d . . . . .
H2C H 0.4903 -0.8766 0.5400 0.023 Uiso 1 1 calc R . . . .
C3C C 0.6341(8) -0.9129(4) 0.57118(11) 0.0201(12) Uani 1 1 d . . . . .
H3C H 0.7344 -0.9325 0.5619 0.024 Uiso 1 1 calc R . . . .
C4C C 0.6321(8) -0.9171(4) 0.59749(11) 0.0190(11) Uani 1 1 d . . . . .
H4C H 0.7302 -0.9407 0.6064 0.023 Uiso 1 1 calc R . . . .
C5C C 0.4877(8) -0.8869(3) 0.61101(10) 0.0156(11) Uani 1 1 d . . . . .
H5C H 0.4906 -0.8872 0.6292 0.019 Uiso 1 1 calc R . . . .
C6C C 0.3395(8) -0.8562(3) 0.59867(10) 0.0164(11) Uani 1 1 d . . . . .
C7C C 0.1808(8) -0.8287(3) 0.61396(10) 0.0155(11) Uani 1 1 d . . . . .
C8C C 0.0881(9) -0.7572(4) 0.65170(12) 0.0251(14) Uani 1 1 d . . . . .
H8CA H 0.0181 -0.7138 0.6423 0.038 Uiso 1 1 calc GR . . . .
H8CB H 0.1373 -0.7298 0.6671 0.038 Uiso 1 1 calc GR . . . .
H8CC H 0.0129 -0.8067 0.6566 0.038 Uiso 1 1 calc GR . . . .
C11C C 0.1255(7) -0.7333(3) 0.55977(9) 0.0134(10) Uani 1 1 d . . . . .
C12C C 0.1781(7) -0.6627(4) 0.57511(10) 0.0154(11) Uani 1 1 d . . . . .
H12C H 0.2696 -0.6691 0.5873 0.018 Uiso 1 1 calc R . . . .
C13C C 0.0929(8) -0.5834(4) 0.57196(10) 0.0205(12) Uani 1 1 d . . . . .
H13C H 0.1272 -0.5346 0.5821 0.025 Uiso 1 1 calc R . . . .
C14C C -0.0440(8) -0.5730(4) 0.55406(10) 0.0189(12) Uani 1 1 d . . . . .
H14C H -0.0992 -0.5174 0.5520 0.023 Uiso 1 1 calc R . . . .
C15C C -0.0977(8) -0.6435(4) 0.53949(10) 0.0174(11) Uani 1 1 d . . . . .
H15C H -0.1918 -0.6368 0.5277 0.021 Uiso 1 1 calc R . . . .
C16C C -0.0139(7) -0.7248(4) 0.54199(10) 0.0146(11) Uani 1 1 d . . . . .
C17C C -0.0300(7) -0.8084(4) 0.52898(9) 0.0147(11) Uani 1 1 d . . . . .
C18C C -0.1387(8) -0.8390(4) 0.50963(10) 0.0190(12) Uani 1 1 d . . . . .
H18C H -0.2267 -0.8021 0.5025 0.023 Uiso 1 1 calc R . . . .
C19C C -0.1160(9) -0.9250(4) 0.50090(10) 0.0213(12) Uani 1 1 d . . . . .
H19C H -0.1896 -0.9470 0.4877 0.026 Uiso 1 1 calc R . . . .
C20C C 0.0137(9) -0.9787(4) 0.51134(10) 0.0223(13) Uani 1 1 d . . . . .
H20C H 0.0261 -1.0372 0.5052 0.027 Uiso 1 1 calc R . . . .
C21C C 0.1248(8) -0.9491(3) 0.53036(10) 0.0167(11) Uani 1 1 d . . . . .
H21C H 0.2138 -0.9858 0.5373 0.020 Uiso 1 1 calc R . . . .
C22C C 0.1009(8) -0.8629(4) 0.53894(9) 0.0145(11) Uani 1 1 d . . . . .
O1D O 0.7175(6) -0.7161(3) 0.37447(7) 0.0224(9) Uani 1 1 d . . . . .
O2D O 0.5275(6) -0.6820(3) 0.40590(8) 0.0241(9) Uani 1 1 d . . . . .
N1D N 0.7005(6) -0.7184(3) 0.45315(8) 0.0153(9) Uani 1 1 d . . . . .
C1D C 0.8445(8) -0.6812(3) 0.43950(10) 0.0155(11) Uani 1 1 d . . . . .
C2D C 0.9955(8) -0.6600(4) 0.45316(10) 0.0201(12) Uani 1 1 d . . . . .
H2D H 0.9999 -0.6694 0.4711 0.024 Uiso 1 1 calc R . . . .
C3D C 1.1405(8) -0.6247(4) 0.44031(11) 0.0203(12) Uani 1 1 d . . . . .
H3D H 1.2437 -0.6099 0.4496 0.024 Uiso 1 1 calc R . . . .
C4D C 1.1346(8) -0.6111(4) 0.41421(12) 0.0222(13) Uani 1 1 d . . . . .
H4D H 1.2329 -0.5867 0.4055 0.027 Uiso 1 1 calc R . . . .
C5D C 0.9842(8) -0.6336(4) 0.40084(11) 0.0192(12) Uani 1 1 d . . . . .
H5D H 0.9816 -0.6253 0.3828 0.023 Uiso 1 1 calc R . . . .
C6D C 0.8367(7) -0.6680(3) 0.41302(10) 0.0145(11) Uani 1 1 d . . . . .
C7D C 0.6758(8) -0.6893(3) 0.39834(9) 0.0155(11) Uani 1 1 d . . . . .
C8D C 0.5691(9) -0.7399(5) 0.35842(11) 0.0286(14) Uani 1 1 d . . . . .
H8DA H 0.6112 -0.7538 0.3412 0.043 Uiso 1 1 calc GR . . . .
H8DB H 0.4863 -0.6907 0.3576 0.043 Uiso 1 1 calc GR . . . .
H8DC H 0.5099 -0.7915 0.3656 0.043 Uiso 1 1 calc GR . . . .
C11D C 0.6305(8) -0.8016(4) 0.45079(10) 0.0156(11) Uani 1 1 d . . . . .
C12D C 0.6851(8) -0.8704(4) 0.43452(10) 0.0183(12) Uani 1 1 d . . . . .
H12D H 0.7801 -0.8637 0.4229 0.022 Uiso 1 1 calc R . . . .
C13D C 0.5919(8) -0.9482(4) 0.43656(11) 0.0195(12) Uani 1 1 d . . . . .
H13D H 0.6242 -0.9957 0.4258 0.023 Uiso 1 1 calc R . . . .
C14D C 0.4535(9) -0.9606(4) 0.45358(10) 0.0211(12) Uani 1 1 d . . . . .
H14D H 0.3965 -1.0161 0.4545 0.025 Uiso 1 1 calc R . . . .
C15D C 0.3985(8) -0.8923(4) 0.46913(11) 0.0190(12) Uani 1 1 d . . . . .
H15D H 0.3020 -0.8997 0.4805 0.023 Uiso 1 1 calc R . . . .
C16D C 0.4886(8) -0.8120(4) 0.46780(9) 0.0143(11) Uani 1 1 d . U . . .
C17D C 0.4709(7) -0.7288(3) 0.48095(9) 0.0131(10) Uani 1 1 d . . . . .
C18D C 0.3562(8) -0.6981(4) 0.50010(9) 0.0164(11) Uani 1 1 d . . . . .
H18D H 0.2674 -0.7354 0.5069 0.020 Uiso 1 1 calc R . . . .
C19D C 0.3751(9) -0.6120(4) 0.50896(10) 0.0219(13) Uani 1 1 d . . . . .
H19D H 0.2996 -0.5907 0.5221 0.026 Uiso 1 1 calc R . . . .
C20D C 0.5054(8) -0.5563(4) 0.49862(11) 0.0220(12) Uani 1 1 d . . . . .
H20D H 0.5143 -0.4975 0.5046 0.026 Uiso 1 1 calc R . . . .
C21D C 0.6215(8) -0.5858(4) 0.47977(10) 0.0165(11) Uani 1 1 d . . . . .
H21D H 0.7092 -0.5485 0.4727 0.020 Uiso 1 1 calc R . . . .
C22D C 0.6021(8) -0.6731(4) 0.47181(10) 0.0158(11) Uani 1 1 d . . . . .
O1E O 0.0517(5) 0.1347(2) 0.39111(7) 0.0171(8) Uani 1 1 d . . . . .
O2E O 0.2472(6) 0.0909(3) 0.36149(7) 0.0224(9) Uani 1 1 d . . . . .
N1E N 0.0798(7) 0.1365(3) 0.31333(8) 0.0168(10) Uani 1 1 d . . . . .
C1E C -0.0641(7) 0.0965(3) 0.32619(10) 0.0140(10) Uani 1 1 d . . . . .
C2E C -0.2124(8) 0.0753(4) 0.31216(11) 0.0218(12) Uani 1 1 d . . . . .
H2E H -0.2148 0.0863 0.2943 0.026 Uiso 1 1 calc R . . . .
C3E C -0.3591(8) 0.0377(4) 0.32420(11) 0.0205(12) Uani 1 1 d . . . . .
H3E H -0.4597 0.0222 0.3145 0.025 Uiso 1 1 calc R . . . .
C4E C -0.3570(8) 0.0232(4) 0.35047(11) 0.0191(12) Uani 1 1 d . . . . .
H4E H -0.4557 -0.0027 0.3587 0.023 Uiso 1 1 calc R . . . .
C5E C -0.2117(7) 0.0463(3) 0.36443(10) 0.0172(11) Uani 1 1 d . . . . .
H5E H -0.2121 0.0374 0.3824 0.021 Uiso 1 1 calc R . . . .
C6E C -0.0618(7) 0.0830(3) 0.35267(10) 0.0138(10) Uani 1 1 d . . . . .
C7E C 0.0972(8) 0.1027(3) 0.36822(10) 0.0160(11) Uani 1 1 d . . . . .
C8E C 0.1976(9) 0.1592(4) 0.40794(11) 0.0221(12) Uani 1 1 d . . . . .
H8EA H 0.2620 0.2087 0.4005 0.033 Uiso 1 1 calc GR . . . .
H8EB H 0.2772 0.1089 0.4099 0.033 Uiso 1 1 calc GR . . . .
H8EC H 0.1511 0.1762 0.4247 0.033 Uiso 1 1 calc GR . . . .
C11E C 0.1409(7) 0.2209(3) 0.31751(10) 0.0156(11) Uani 1 1 d . . . . .
C12E C 0.0804(8) 0.2848(4) 0.33458(10) 0.0179(11) Uani 1 1 d . . . . .
H12E H -0.0118 0.2729 0.3464 0.021 Uiso 1 1 calc R . . . .
C13E C 0.1618(8) 0.3668(4) 0.33352(11) 0.0204(12) Uani 1 1 d . . . . .
H13E H 0.1259 0.4116 0.3451 0.024 Uiso 1 1 calc R . . . .
C14E C 0.2935(9) 0.3843(4) 0.31606(11) 0.0232(13) Uani 1 1 d . . . . .
H14E H 0.3413 0.4420 0.3154 0.028 Uiso 1 1 calc R . . . .
C15E C 0.3572(8) 0.3221(4) 0.29982(10) 0.0198(12) Uani 1 1 d . . . . .
H15E H 0.4505 0.3353 0.2883 0.024 Uiso 1 1 calc R . . . .
C16E C 0.2816(8) 0.2383(4) 0.30051(10) 0.0177(11) Uani 1 1 d . . . . .
C17E C 0.3031(8) 0.1596(4) 0.28520(10) 0.0171(11) Uani 1 1 d . . . . .
C18E C 0.4182(8) 0.1363(4) 0.26518(11) 0.0234(13) Uani 1 1 d . . . . .
H18E H 0.5074 0.1758 0.2597 0.028 Uiso 1 1 calc R . . . .
C19E C 0.3992(9) 0.0560(4) 0.25388(11) 0.0269(14) Uani 1 1 d . . . . .
H19E H 0.4746 0.0404 0.2401 0.032 Uiso 1 1 calc R . . . .
C20E C 0.2693(9) -0.0049(4) 0.26225(11) 0.0257(14) Uani 1 1 d . . . . .
H20E H 0.2594 -0.0603 0.2540 0.031 Uiso 1 1 calc R . . . .
C21E C 0.1574(9) 0.0153(4) 0.28222(11) 0.0225(13) Uani 1 1 d . . . . .
H21E H 0.0717 -0.0254 0.2881 0.027 Uiso 1 1 calc R . . . .
C22E C 0.1758(8) 0.0986(4) 0.29336(9) 0.0153(11) Uani 1 1 d . . . . .
O1F O 0.0879(5) -0.3246(3) 0.62536(7) 0.0193(9) Uani 1 1 d . . . . .
O2F O 0.2538(5) -0.2886(3) 0.65912(7) 0.0241(9) Uani 1 1 d . . . . .
N1F N 0.0632(6) -0.2098(3) 0.69805(8) 0.0153(9) Uani 1 1 d . . . . .
C1F C -0.0768(8) -0.2590(3) 0.68703(9) 0.0132(10) Uani 1 1 d . . . . .
C2F C -0.2401(8) -0.2588(3) 0.70008(10) 0.0175(12) Uani 1 1 d . . . . .
H2F H -0.2533 -0.2279 0.7157 0.021 Uiso 1 1 calc R . . . .
C3F C -0.3804(8) -0.3046(4) 0.68968(11) 0.0190(11) Uani 1 1 d . . . . .
H3F H -0.4914 -0.3030 0.6980 0.023 Uiso 1 1 calc R . . . .
C4F C -0.3620(8) -0.3525(4) 0.66740(11) 0.0177(11) Uani 1 1 d . . . . .
H4F H -0.4585 -0.3850 0.6609 0.021 Uiso 1 1 calc R . . . .
C5F C -0.2031(8) -0.3528(4) 0.65474(10) 0.0167(11) Uani 1 1 d . . . . .
H5F H -0.1906 -0.3859 0.6394 0.020 Uiso 1 1 calc R . . . .
C6F C -0.0599(8) -0.3050(3) 0.66412(10) 0.0148(11) Uani 1 1 d . . . . .
C7F C 0.1117(7) -0.3044(3) 0.65006(10) 0.0138(11) Uani 1 1 d . . . . .
C8F C 0.2477(8) -0.3260(4) 0.60986(10) 0.0214(12) Uani 1 1 d . . . . .
H8FA H 0.2182 -0.3429 0.5923 0.032 Uiso 1 1 calc GR . . . .
H8FB H 0.3308 -0.3686 0.6170 0.032 Uiso 1 1 calc GR . . . .
H8FC H 0.3012 -0.2674 0.6098 0.032 Uiso 1 1 calc GR . . . .
C11F C 0.1179(8) -0.1274(3) 0.68992(10) 0.0149(11) Uani 1 1 d . . . . .
C12F C 0.0504(8) -0.0754(4) 0.67057(10) 0.0177(11) Uani 1 1 d . . . . .
H12F H -0.0466 -0.0941 0.6605 0.021 Uiso 1 1 calc R . . . .
C13F C 0.1307(8) 0.0052(4) 0.66651(10) 0.0201(12) Uani 1 1 d . . . . .
H13F H 0.0868 0.0427 0.6535 0.024 Uiso 1 1 calc R . . . .
C14F C 0.2746(9) 0.0328(4) 0.68107(10) 0.0237(13) Uani 1 1 d . . . . .
H14F H 0.3269 0.0884 0.6778 0.028 Uiso 1 1 calc R . . . .
C15F C 0.3408(8) -0.0200(4) 0.70008(10) 0.0189(12) Uani 1 1 d . . . . .
H15F H 0.4381 -0.0008 0.7100 0.023 Uiso 1 1 calc R . . . .
C16F C 0.2636(8) -0.1030(4) 0.70489(10) 0.0186(12) Uani 1 1 d . . . . .
C17F C 0.2974(8) -0.1730(4) 0.72259(10) 0.0167(11) Uani 1 1 d . . . . .
C18F C 0.4220(8) -0.1874(4) 0.74199(11) 0.0219(12) Uani 1 1 d . . . . .
H18F H 0.5081 -0.1442 0.7459 0.026 Uiso 1 1 calc R . . . .
C19F C 0.4159(8) -0.2660(4) 0.75519(12) 0.0230(13) Uani 1 1 d . . . . .
H19F H 0.4972 -0.2761 0.7686 0.028 Uiso 1 1 calc R . . . .
C20F C 0.2924(9) -0.3310(4) 0.74916(11) 0.0244(13) Uani 1 1 d . . . . .
H20F H 0.2950 -0.3850 0.7583 0.029 Uiso 1 1 calc R . . . .
C21F C 0.1665(8) -0.3193(4) 0.73033(10) 0.0158(11) Uani 1 1 d . . . . .
H21F H 0.0814 -0.3631 0.7265 0.019 Uiso 1 1 calc R . . . .
C22F C 0.1722(8) -0.2394(4) 0.71728(9) 0.0149(11) Uani 1 1 d . . . . .
O1G O 0.7061(6) -0.1173(3) 0.63110(7) 0.0221(9) Uani 1 1 d . . . . .
O2G O 0.5431(6) -0.1556(3) 0.59729(8) 0.0243(9) Uani 1 1 d . . . . .
N1G N 0.7351(6) -0.2333(3) 0.55822(8) 0.0140(9) Uani 1 1 d . . . . .
C1G C 0.8764(7) -0.1843(3) 0.56945(10) 0.0144(11) Uani 1 1 d . . . . .
C2G C 1.0369(8) -0.1853(4) 0.55667(10) 0.0170(11) Uani 1 1 d . . . . .
H2G H 1.0501 -0.2184 0.5414 0.020 Uiso 1 1 calc R . . . .
C3G C 1.1776(8) -0.1378(4) 0.56627(10) 0.0177(11) Uani 1 1 d . . . . .
H3G H 1.2872 -0.1375 0.5575 0.021 Uiso 1 1 calc R . . . .
C4G C 1.1572(8) -0.0904(4) 0.58881(10) 0.0162(11) Uani 1 1 d . . . . .
H4G H 1.2538 -0.0584 0.5956 0.019 Uiso 1 1 calc R . . . .
C5G C 0.9978(8) -0.0896(3) 0.60145(10) 0.0168(11) Uani 1 1 d . . . . .
H5G H 0.9848 -0.0556 0.6166 0.020 Uiso 1 1 calc R . . . .
C6G C 0.8546(7) -0.1385(3) 0.59228(10) 0.0143(11) Uani 1 1 d . . . . .
C7G C 0.6847(8) -0.1390(4) 0.60649(10) 0.0157(11) Uani 1 1 d . . . . .
C8G C 0.5476(9) -0.1176(4) 0.64635(12) 0.0267(14) Uani 1 1 d . . . . .
H8GA H 0.4656 -0.0734 0.6398 0.040 Uiso 1 1 calc GR . . . .
H8GB H 0.5768 -0.1038 0.6641 0.040 Uiso 1 1 calc GR . . . .
H8GC H 0.4927 -0.1759 0.6455 0.040 Uiso 1 1 calc GR . . . .
C11G C 0.6760(7) -0.3154(3) 0.56604(10) 0.0132(10) Uani 1 1 d . . . . .
C12G C 0.7438(8) -0.3690(4) 0.58529(10) 0.0159(11) Uani 1 1 d . . . . .
H12G H 0.8416 -0.3509 0.5953 0.019 Uiso 1 1 calc R . . . .
C13G C 0.6629(8) -0.4498(4) 0.58930(10) 0.0197(12) Uani 1 1 d . . . . .
H13G H 0.7052 -0.4872 0.6025 0.024 Uiso 1 1 calc R . . . .
C14G C 0.5202(8) -0.4776(3) 0.57433(10) 0.0190(12) Uani 1 1 d . . . . .
H14G H 0.4692 -0.5338 0.5771 0.023 Uiso 1 1 calc R . . . .
C15G C 0.4532(8) -0.4224(4) 0.55536(10) 0.0167(11) Uani 1 1 d . . . . .
H15G H 0.3551 -0.4401 0.5454 0.020 Uiso 1 1 calc R . . . .
C16G C 0.5325(7) -0.3410(4) 0.55128(9) 0.0135(11) Uani 1 1 d . . . . .
C17G C 0.4992(7) -0.2685(4) 0.53355(10) 0.0154(11) Uani 1 1 d . . . . .
C18G C 0.3768(8) -0.2543(4) 0.51420(10) 0.0198(12) Uani 1 1 d . . . . .
H18G H 0.2928 -0.2980 0.5098 0.024 Uiso 1 1 calc R . . . .
C19G C 0.3823(9) -0.1728(4) 0.50145(11) 0.0237(13) Uani 1 1 d . . . . .
H19G H 0.2993 -0.1610 0.4883 0.028 Uiso 1 1 calc R . . . .
C20G C 0.5057(9) -0.1098(4) 0.50756(11) 0.0224(13) Uani 1 1 d . . . . .
H20G H 0.5052 -0.0556 0.4985 0.027 Uiso 1 1 calc R . . . .
C21G C 0.6292(8) -0.1228(3) 0.52633(10) 0.0172(11) Uani 1 1 d . . . . .
H21G H 0.7126 -0.0787 0.5306 0.021 Uiso 1 1 calc R . . . .
C22G C 0.6266(7) -0.2042(3) 0.53892(9) 0.0139(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.329(7) . ?
O1 C8 1.447(8) . ?
O2 C7 1.193(7) . ?
N1 C1 1.433(7) . ?
N1 C11 1.387(7) . ?
N1 C22 1.388(7) . ?
C1 C2 1.385(8) . ?
C1 C6 1.412(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(8) . ?
C6 C7 1.493(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.390(8) . ?
C11 C16 1.415(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(7) . ?
C16 C17 1.450(8) . ?
C17 C18 1.398(8) . ?
C17 C22 1.402(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(7) . ?
O1A C7A 1.343(6) . ?
O1A C8A 1.463(7) . ?
O2A C7A 1.196(7) . ?
N1A C1A 1.423(7) . ?
N1A C11A 1.383(7) . ?
N1A C22A 1.386(7) . ?
C1A C2A 1.392(8) . ?
C1A C6A 1.391(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.400(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.382(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.372(8) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.396(8) . ?
C6A C7A 1.505(8) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C11A C12A 1.379(8) . ?
C11A C16A 1.424(8) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.393(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.407(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.399(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.379(8) . ?
C16A C17A 1.448(8) . ?
C17A C18A 1.406(8) . ?
C17A C22A 1.419(8) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.384(9) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.394(9) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.373(8) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.381(8) . ?
O1B C7B 1.350(7) . ?
O1B C8B 1.443(7) . ?
O2B C7B 1.212(7) . ?
N1B C1B 1.429(7) . ?
N1B C11B 1.387(7) . ?
N1B C22B 1.387(7) . ?
C1B C2B 1.390(8) . ?
C1B C6B 1.388(7) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.360(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.396(8) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.386(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.410(8) . ?
C6B C7B 1.497(7) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C11B C12B 1.388(8) . ?
C11B C16B 1.405(8) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.374(8) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.405(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.390(8) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.395(8) . ?
C16B C17B 1.441(7) . ?
C17B C18B 1.417(8) . ?
C17B C22B 1.418(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.379(8) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.412(9) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.384(8) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.407(7) . ?
O1C C7C 1.336(6) . ?
O1C C8C 1.455(7) . ?
O2C C7C 1.214(7) . ?
N1C C1C 1.430(7) . ?
N1C C11C 1.385(7) . ?
N1C C22C 1.397(7) . ?
C1C C2C 1.401(8) . ?
C1C C6C 1.410(8) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.393(8) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.378(8) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.383(8) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.381(8) . ?
C6C C7C 1.506(8) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C11C C12C 1.400(7) . ?
C11C C16C 1.418(8) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.378(8) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.411(9) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.378(8) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.398(8) . ?
C16C C17C 1.447(8) . ?
C17C C18C 1.388(8) . ?
C17C C22C 1.396(8) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.396(8) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.393(9) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.382(8) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.397(7) . ?
O1D C7D 1.351(6) . ?
O1D C8D 1.454(7) . ?
O2D C7D 1.200(7) . ?
N1D C1D 1.423(7) . ?
N1D C11D 1.379(7) . ?
N1D C22D 1.409(7) . ?
C1D C2D 1.391(8) . ?
C1D C6D 1.402(7) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.398(8) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.382(9) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.385(9) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.391(8) . ?
C6D C7D 1.482(8) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C11D C12D 1.412(7) . ?
C11D C16D 1.406(8) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.383(8) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.390(9) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.383(9) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.402(8) . ?
C16D C17D 1.447(7) . ?
C17D C18D 1.407(7) . ?
C17D C22D 1.393(8) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.397(8) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.410(9) . ?
C20D H20D 0.9500 . ?
C20D C21D 1.396(8) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.399(8) . ?
O1E C7E 1.338(6) . ?
O1E C8E 1.465(7) . ?
O2E C7E 1.207(7) . ?
N1E C1E 1.420(7) . ?
N1E C11E 1.383(7) . ?
N1E C22E 1.398(7) . ?
C1E C2E 1.385(8) . ?
C1E C6E 1.401(7) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.402(8) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.392(8) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.371(8) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.409(7) . ?
C6E C7E 1.489(8) . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C11E C12E 1.397(8) . ?
C11E C16E 1.415(8) . ?
C12E H12E 0.9500 . ?
C12E C13E 1.393(8) . ?
C13E H13E 0.9500 . ?
C13E C14E 1.380(8) . ?
C14E H14E 0.9500 . ?
C14E C15E 1.360(8) . ?
C15E H15E 0.9500 . ?
C15E C16E 1.399(8) . ?
C16E C17E 1.449(8) . ?
C17E C18E 1.409(8) . ?
C17E C22E 1.407(8) . ?
C18E H18E 0.9500 . ?
C18E C19E 1.365(9) . ?
C19E H19E 0.9500 . ?
C19E C20E 1.422(9) . ?
C20E H20E 0.9500 . ?
C20E C21E 1.381(8) . ?
C21E H21E 0.9500 . ?
C21E C22E 1.401(8) . ?
O1F C7F 1.341(6) . ?
O1F C8F 1.459(6) . ?
O2F C7F 1.205(7) . ?
N1F C1F 1.424(7) . ?
N1F C11F 1.387(7) . ?
N1F C22F 1.380(7) . ?
C1F C2F 1.416(8) . ?
C1F C6F 1.394(7) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.385(8) . ?
C3F H3F 0.9500 . ?
C3F C4F 1.382(8) . ?
C4F H4F 0.9500 . ?
C4F C5F 1.377(8) . ?
C5F H5F 0.9500 . ?
C5F C6F 1.399(8) . ?
C6F C7F 1.497(7) . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C11F C12F 1.384(8) . ?
C11F C16F 1.408(8) . ?
C12F H12F 0.9500 . ?
C12F C13F 1.384(8) . ?
C13F H13F 0.9500 . ?
C13F C14F 1.399(9) . ?
C14F H14F 0.9500 . ?
C14F C15F 1.374(9) . ?
C15F H15F 0.9500 . ?
C15F C16F 1.414(8) . ?
C16F C17F 1.434(8) . ?
C17F C18F 1.407(8) . ?
C17F C22F 1.416(8) . ?
C18F H18F 0.9500 . ?
C18F C19F 1.381(9) . ?
C19F H19F 0.9500 . ?
C19F C20F 1.400(9) . ?
C20F H20F 0.9500 . ?
C20F C21F 1.387(8) . ?
C21F H21F 0.9500 . ?
C21F C22F 1.394(8) . ?
O1G C7G 1.340(7) . ?
O1G C8G 1.444(7) . ?
O2G C7G 1.207(7) . ?
N1G C1G 1.434(7) . ?
N1G C11G 1.389(7) . ?
N1G C22G 1.378(7) . ?
C1G C2G 1.391(8) . ?
C1G C6G 1.392(7) . ?
C2G H2G 0.9500 . ?
C2G C3G 1.386(8) . ?
C3G H3G 0.9500 . ?
C3G C4G 1.390(8) . ?
C4G H4G 0.9500 . ?
C4G C5G 1.380(8) . ?
C5G H5G 0.9500 . ?
C5G C6G 1.404(8) . ?
C6G C7G 1.490(8) . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C11G C12G 1.396(8) . ?
C11G C16G 1.393(8) . ?
C12G H12G 0.9500 . ?
C12G C13G 1.391(8) . ?
C13G H13G 0.9500 . ?
C13G C14G 1.405(9) . ?
C14G H14G 0.9500 . ?
C14G C15G 1.396(8) . ?
C15G H15G 0.9500 . ?
C15G C16G 1.393(8) . ?
C16G C17G 1.464(8) . ?
C17G C18G 1.393(8) . ?
C17G C22G 1.405(8) . ?
C18G H18G 0.9500 . ?
C18G C19G 1.408(8) . ?
C19G H19G 0.9500 . ?
C19G C20G 1.379(9) . ?
C20G H20G 0.9500 . ?
C20G C21G 1.375(8) . ?
C21G H21G 0.9500 . ?
C21G C22G 1.403(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C8 114.3(5) . . ?
C11 N1 C1 126.1(4) . . ?
C11 N1 C22 108.1(4) . . ?
C22 N1 C1 125.8(4) . . ?
C2 C1 N1 117.8(5) . . ?
C2 C1 C6 121.3(5) . . ?
C6 C1 N1 120.9(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 122.1(5) . . ?
C5 C6 C1 117.0(5) . . ?
C5 C6 C7 120.9(5) . . ?
O1 C7 C6 110.7(5) . . ?
O2 C7 O1 124.3(6) . . ?
O2 C7 C6 125.0(5) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C11 C12 129.1(5) . . ?
N1 C11 C16 109.4(4) . . ?
C12 C11 C16 121.5(5) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.9(5) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(5) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C17 106.1(5) . . ?
C15 C16 C11 119.6(5) . . ?
C15 C16 C17 134.3(5) . . ?
C18 C17 C16 134.4(5) . . ?
C18 C17 C22 118.8(5) . . ?
C22 C17 C16 106.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(6) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 121.8 . . ?
C20 C21 C22 116.4(5) . . ?
C22 C21 H21 121.8 . . ?
N1 C22 C17 109.6(5) . . ?
N1 C22 C21 127.8(5) . . ?
C17 C22 C21 122.6(5) . . ?
C7A O1A C8A 114.9(5) . . ?
C11A N1A C1A 127.1(5) . . ?
C11A N1A C22A 109.3(5) . . ?
C22A N1A C1A 123.5(5) . . ?
C2A C1A N1A 118.4(4) . . ?
C6A C1A N1A 122.0(5) . . ?
C6A C1A C2A 119.6(5) . . ?
C1A C2A H2A 119.6 . . ?
C1A C2A C3A 120.8(5) . . ?
C3A C2A H2A 119.6 . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A C2A 119.0(5) . . ?
C4A C3A H3A 120.5 . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.2(5) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 119.3 . . ?
C4A C5A C6A 121.5(5) . . ?
C6A C5A H5A 119.3 . . ?
C1A C6A C5A 118.8(5) . . ?
C1A C6A C7A 121.4(5) . . ?
C5A C6A C7A 119.7(5) . . ?
O1A C7A C6A 111.2(5) . . ?
O2A C7A O1A 123.9(5) . . ?
O2A C7A C6A 124.9(5) . . ?
O1A C8A H8AA 109.5 . . ?
O1A C8A H8AB 109.5 . . ?
O1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C11A C16A 108.7(5) . . ?
C12A C11A N1A 129.7(5) . . ?
C12A C11A C16A 121.5(5) . . ?
C11A C12A H12A 120.8 . . ?
C11A C12A C13A 118.4(6) . . ?
C13A C12A H12A 120.8 . . ?
C12A C13A H13A 119.5 . . ?
C12A C13A C14A 120.9(6) . . ?
C14A C13A H13A 119.5 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0(5) . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A C14A 119.7(6) . . ?
C16A C15A H15A 120.2 . . ?
C11A C16A C17A 106.4(5) . . ?
C15A C16A C11A 119.4(5) . . ?
C15A C16A C17A 134.2(5) . . ?
C18A C17A C16A 133.4(5) . . ?
C18A C17A C22A 119.8(5) . . ?
C22A C17A C16A 106.8(5) . . ?
C17A C18A H18A 121.0 . . ?
C19A C18A C17A 118.0(5) . . ?
C19A C18A H18A 121.0 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.7(5) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 118.7 . . ?
C21A C20A C19A 122.5(5) . . ?
C21A C20A H20A 118.7 . . ?
C20A C21A H21A 121.3 . . ?
C20A C21A C22A 117.5(5) . . ?
C22A C21A H21A 121.3 . . ?
N1A C22A C17A 108.7(5) . . ?
C21A C22A N1A 129.8(5) . . ?
C21A C22A C17A 121.5(5) . . ?
C7B O1B C8B 115.7(4) . . ?
C11B N1B C1B 126.7(5) . . ?
C11B N1B C22B 108.9(5) . . ?
C22B N1B C1B 124.3(4) . . ?
C2B C1B N1B 119.4(5) . . ?
C6B C1B N1B 121.3(5) . . ?
C6B C1B C2B 119.3(5) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B C1B 121.2(5) . . ?
C3B C2B H2B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C2B C3B C4B 121.1(5) . . ?
C4B C3B H3B 119.4 . . ?
C3B C4B H4B 120.9 . . ?
C5B C4B C3B 118.2(5) . . ?
C5B C4B H4B 120.9 . . ?
C4B C5B H5B 119.5 . . ?
C4B C5B C6B 121.1(5) . . ?
C6B C5B H5B 119.5 . . ?
C1B C6B C5B 119.1(5) . . ?
C1B C6B C7B 122.2(5) . . ?
C5B C6B C7B 118.8(4) . . ?
O1B C7B C6B 112.0(5) . . ?
O2B C7B O1B 123.3(5) . . ?
O2B C7B C6B 124.6(5) . . ?
O1B C8B H8BA 109.5 . . ?
O1B C8B H8BB 109.5 . . ?
O1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C11B C12B 130.2(6) . . ?
N1B C11B C16B 109.3(5) . . ?
C12B C11B C16B 120.5(5) . . ?
C11B C12B H12B 120.7 . . ?
C13B C12B C11B 118.7(6) . . ?
C13B C12B H12B 120.7 . . ?
C12B C13B H13B 119.2 . . ?
C12B C13B C14B 121.7(5) . . ?
C14B C13B H13B 119.2 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 119.9(5) . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B H15B 120.7 . . ?
C14B C15B C16B 118.6(6) . . ?
C16B C15B H15B 120.7 . . ?
C11B C16B C17B 106.5(5) . . ?
C15B C16B C11B 120.6(5) . . ?
C15B C16B C17B 132.8(5) . . ?
C18B C17B C16B 133.1(5) . . ?
C18B C17B C22B 119.8(5) . . ?
C22B C17B C16B 107.1(5) . . ?
C17B C18B H18B 120.8 . . ?
C19B C18B C17B 118.4(6) . . ?
C19B C18B H18B 120.8 . . ?
C18B C19B H19B 119.4 . . ?
C18B C19B C20B 121.2(5) . . ?
C20B C19B H19B 119.4 . . ?
C19B C20B H20B 119.2 . . ?
C21B C20B C19B 121.6(5) . . ?
C21B C20B H20B 119.2 . . ?
C20B C21B H21B 121.1 . . ?
C20B C21B C22B 117.8(5) . . ?
C22B C21B H21B 121.1 . . ?
N1B C22B C17B 108.3(5) . . ?
N1B C22B C21B 130.5(5) . . ?
C21B C22B C17B 121.2(5) . . ?
C7C O1C C8C 115.5(5) . . ?
C11C N1C C1C 126.1(4) . . ?
C11C N1C C22C 108.6(4) . . ?
C22C N1C C1C 125.3(4) . . ?
C2C C1C N1C 118.5(5) . . ?
C2C C1C C6C 119.6(5) . . ?
C6C C1C N1C 121.9(5) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.1(5) . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.1 . . ?
C4C C3C C2C 119.9(5) . . ?
C4C C3C H3C 120.1 . . ?
C3C C4C H4C 119.9 . . ?
C3C C4C C5C 120.2(5) . . ?
C5C C4C H4C 119.9 . . ?
C4C C5C H5C 119.3 . . ?
C6C C5C C4C 121.4(5) . . ?
C6C C5C H5C 119.3 . . ?
C1C C6C C7C 121.3(5) . . ?
C5C C6C C1C 118.8(5) . . ?
C5C C6C C7C 120.0(5) . . ?
O1C C7C C6C 110.3(5) . . ?
O2C C7C O1C 125.2(5) . . ?
O2C C7C C6C 124.5(5) . . ?
O1C C8C H8CA 109.5 . . ?
O1C C8C H8CB 109.5 . . ?
O1C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
N1C C11C C12C 130.1(5) . . ?
N1C C11C C16C 108.4(5) . . ?
C12C C11C C16C 121.4(5) . . ?
C11C C12C H12C 121.1 . . ?
C13C C12C C11C 117.9(5) . . ?
C13C C12C H12C 121.1 . . ?
C12C C13C H13C 119.2 . . ?
C12C C13C C14C 121.7(6) . . ?
C14C C13C H13C 119.2 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C C13C 120.0(5) . . ?
C15C C14C H14C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C14C C15C C16C 120.1(5) . . ?
C16C C15C H15C 120.0 . . ?
C11C C16C C17C 107.0(5) . . ?
C15C C16C C11C 118.9(5) . . ?
C15C C16C C17C 134.0(5) . . ?
C18C C17C C16C 133.5(5) . . ?
C18C C17C C22C 120.0(5) . . ?
C22C C17C C16C 106.5(5) . . ?
C17C C18C H18C 120.7 . . ?
C17C C18C C19C 118.6(5) . . ?
C19C C18C H18C 120.7 . . ?
C18C C19C H19C 119.7 . . ?
C20C C19C C18C 120.6(5) . . ?
C20C C19C H19C 119.7 . . ?
C19C C20C H20C 119.2 . . ?
C21C C20C C19C 121.7(5) . . ?
C21C C20C H20C 119.2 . . ?
C20C C21C H21C 121.4 . . ?
C20C C21C C22C 117.3(6) . . ?
C22C C21C H21C 121.4 . . ?
N1C C22C C21C 128.6(5) . . ?
C17C C22C N1C 109.5(5) . . ?
C17C C22C C21C 121.9(5) . . ?
C7D O1D C8D 115.4(5) . . ?
C11D N1D C1D 128.0(4) . . ?
C11D N1D C22D 107.8(4) . . ?
C22D N1D C1D 124.1(4) . . ?
C2D C1D N1D 118.0(5) . . ?
C2D C1D C6D 120.7(5) . . ?
C6D C1D N1D 121.3(5) . . ?
C1D C2D H2D 120.2 . . ?
C1D C2D C3D 119.5(5) . . ?
C3D C2D H2D 120.2 . . ?
C2D C3D H3D 119.8 . . ?
C4D C3D C2D 120.4(6) . . ?
C4D C3D H3D 119.8 . . ?
C3D C4D H4D 120.3 . . ?
C3D C4D C5D 119.4(6) . . ?
C5D C4D H4D 120.3 . . ?
C4D C5D H5D 119.1 . . ?
C4D C5D C6D 121.8(5) . . ?
C6D C5D H5D 119.1 . . ?
C1D C6D C7D 121.1(5) . . ?
C5D C6D C1D 118.1(5) . . ?
C5D C6D C7D 120.7(5) . . ?
O1D C7D C6D 110.6(5) . . ?
O2D C7D O1D 123.5(5) . . ?
O2D C7D C6D 125.8(5) . . ?
O1D C8D H8DA 109.5 . . ?
O1D C8D H8DB 109.5 . . ?
O1D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
N1D C11D C12D 128.4(5) . . ?
N1D C11D C16D 110.0(5) . . ?
C16D C11D C12D 121.5(5) . . ?
C11D C12D H12D 122.0 . . ?
C13D C12D C11D 115.9(5) . . ?
C13D C12D H12D 122.0 . . ?
C12D C13D H13D 118.2 . . ?
C12D C13D C14D 123.6(5) . . ?
C14D C13D H13D 118.2 . . ?
C13D C14D H14D 119.9 . . ?
C15D C14D C13D 120.2(5) . . ?
C15D C14D H14D 119.9 . . ?
C14D C15D H15D 120.7 . . ?
C14D C15D C16D 118.5(5) . . ?
C16D C15D H15D 120.7 . . ?
C11D C16D C17D 105.8(5) . . ?
C15D C16D C11D 120.2(5) . . ?
C15D C16D C17D 133.9(5) . . ?
C18D C17D C16D 133.3(5) . . ?
C22D C17D C16D 107.6(5) . . ?
C22D C17D C18D 119.0(5) . . ?
C17D C18D H18D 120.5 . . ?
C19D C18D C17D 118.9(5) . . ?
C19D C18D H18D 120.5 . . ?
C18D C19D H19D 119.7 . . ?
C18D C19D C20D 120.5(5) . . ?
C20D C19D H19D 119.7 . . ?
C19D C20D H20D 119.3 . . ?
C21D C20D C19D 121.4(5) . . ?
C21D C20D H20D 119.3 . . ?
C20D C21D H21D 121.7 . . ?
C20D C21D C22D 116.6(5) . . ?
C22D C21D H21D 121.7 . . ?
C17D C22D N1D 108.6(5) . . ?
C17D C22D C21D 123.4(5) . . ?
C21D C22D N1D 127.9(5) . . ?
C7E O1E C8E 115.9(5) . . ?
C11E N1E C1E 125.5(5) . . ?
C11E N1E C22E 109.0(5) . . ?
C22E N1E C1E 125.3(5) . . ?
C2E C1E N1E 118.4(5) . . ?
C2E C1E C6E 120.1(5) . . ?
C6E C1E N1E 121.4(5) . . ?
C1E C2E H2E 119.8 . . ?
C1E C2E C3E 120.3(5) . . ?
C3E C2E H2E 119.8 . . ?
C2E C3E H3E 120.1 . . ?
C4E C3E C2E 119.9(5) . . ?
C4E C3E H3E 120.1 . . ?
C3E C4E H4E 120.1 . . ?
C5E C4E C3E 119.7(5) . . ?
C5E C4E H4E 120.1 . . ?
C4E C5E H5E 119.3 . . ?
C4E C5E C6E 121.4(5) . . ?
C6E C5E H5E 119.3 . . ?
C1E C6E C5E 118.6(5) . . ?
C1E C6E C7E 121.5(5) . . ?
C5E C6E C7E 119.9(5) . . ?
O1E C7E C6E 110.7(5) . . ?
O2E C7E O1E 123.9(5) . . ?
O2E C7E C6E 125.3(5) . . ?
O1E C8E H8EA 109.5 . . ?
O1E C8E H8EB 109.5 . . ?
O1E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
N1E C11E C12E 129.5(5) . . ?
N1E C11E C16E 109.1(5) . . ?
C12E C11E C16E 121.3(5) . . ?
C11E C12E H12E 121.6 . . ?
C13E C12E C11E 116.8(5) . . ?
C13E C12E H12E 121.6 . . ?
C12E C13E H13E 119.3 . . ?
C14E C13E C12E 121.4(5) . . ?
C14E C13E H13E 119.3 . . ?
C13E C14E H14E 118.8 . . ?
C15E C14E C13E 122.5(5) . . ?
C15E C14E H14E 118.8 . . ?
C14E C15E H15E 120.9 . . ?
C14E C15E C16E 118.1(5) . . ?
C16E C15E H15E 120.9 . . ?
C11E C16E C17E 106.2(5) . . ?
C15E C16E C11E 119.8(5) . . ?
C15E C16E C17E 133.8(5) . . ?
C18E C17E C16E 133.5(5) . . ?
C22E C17E C16E 107.5(5) . . ?
C22E C17E C18E 119.0(5) . . ?
C17E C18E H18E 120.6 . . ?
C19E C18E C17E 118.8(6) . . ?
C19E C18E H18E 120.6 . . ?
C18E C19E H19E 119.2 . . ?
C18E C19E C20E 121.5(6) . . ?
C20E C19E H19E 119.2 . . ?
C19E C20E H20E 119.5 . . ?
C21E C20E C19E 121.0(6) . . ?
C21E C20E H20E 119.5 . . ?
C20E C21E H21E 121.5 . . ?
C20E C21E C22E 117.0(6) . . ?
C22E C21E H21E 121.5 . . ?
N1E C22E C17E 108.2(5) . . ?
N1E C22E C21E 129.1(5) . . ?
C21E C22E C17E 122.6(5) . . ?
C7F O1F C8F 115.2(4) . . ?
C11F N1F C1F 125.1(5) . . ?
C22F N1F C1F 125.0(4) . . ?
C22F N1F C11F 109.8(5) . . ?
C2F C1F N1F 117.4(4) . . ?
C6F C1F N1F 123.0(5) . . ?
C6F C1F C2F 119.7(5) . . ?
C1F C2F H2F 120.5 . . ?
C3F C2F C1F 119.0(5) . . ?
C3F C2F H2F 120.5 . . ?
C2F C3F H3F 119.3 . . ?
C4F C3F C2F 121.3(5) . . ?
C4F C3F H3F 119.3 . . ?
C3F C4F H4F 120.2 . . ?
C5F C4F C3F 119.7(5) . . ?
C5F C4F H4F 120.2 . . ?
C4F C5F H5F 119.6 . . ?
C4F C5F C6F 120.8(5) . . ?
C6F C5F H5F 119.6 . . ?
C1F C6F C5F 119.5(5) . . ?
C1F C6F C7F 119.9(5) . . ?
C5F C6F C7F 120.6(5) . . ?
O1F C7F C6F 110.7(5) . . ?
O2F C7F O1F 123.2(5) . . ?
O2F C7F C6F 126.1(5) . . ?
O1F C8F H8FA 109.5 . . ?
O1F C8F H8FB 109.5 . . ?
O1F C8F H8FC 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
N1F C11F C16F 107.7(5) . . ?
C12F C11F N1F 129.0(5) . . ?
C12F C11F C16F 123.3(5) . . ?
C11F C12F H12F 121.5 . . ?
C11F C12F C13F 117.0(6) . . ?
C13F C12F H12F 121.5 . . ?
C12F C13F H13F 119.1 . . ?
C12F C13F C14F 121.8(6) . . ?
C14F C13F H13F 119.1 . . ?
C13F C14F H14F 119.8 . . ?
C15F C14F C13F 120.4(5) . . ?
C15F C14F H14F 119.8 . . ?
C14F C15F H15F 120.1 . . ?
C14F C15F C16F 119.9(6) . . ?
C16F C15F H15F 120.1 . . ?
C11F C16F C15F 117.6(5) . . ?
C11F C16F C17F 107.8(5) . . ?
C15F C16F C17F 134.6(6) . . ?
C18F C17F C16F 134.7(6) . . ?
C18F C17F C22F 118.9(5) . . ?
C22F C17F C16F 106.4(5) . . ?
C17F C18F H18F 120.9 . . ?
C19F C18F C17F 118.3(6) . . ?
C19F C18F H18F 120.9 . . ?
C18F C19F H19F 119.3 . . ?
C18F C19F C20F 121.4(6) . . ?
C20F C19F H19F 119.3 . . ?
C19F C20F H20F 118.9 . . ?
C21F C20F C19F 122.2(6) . . ?
C21F C20F H20F 118.9 . . ?
C20F C21F H21F 122.0 . . ?
C20F C21F C22F 116.1(5) . . ?
C22F C21F H21F 122.0 . . ?
N1F C22F C17F 108.3(5) . . ?
N1F C22F C21F 128.6(5) . . ?
C21F C22F C17F 123.1(5) . . ?
C7G O1G C8G 115.3(5) . . ?
C11G N1G C1G 126.1(4) . . ?
C22G N1G C1G 125.7(4) . . ?
C22G N1G C11G 108.1(5) . . ?
C2G C1G N1G 117.0(5) . . ?
C2G C1G C6G 121.4(5) . . ?
C6G C1G N1G 121.5(5) . . ?
C1G C2G H2G 120.1 . . ?
C3G C2G C1G 119.8(5) . . ?
C3G C2G H2G 120.1 . . ?
C2G C3G H3G 120.3 . . ?
C2G C3G C4G 119.5(5) . . ?
C4G C3G H3G 120.3 . . ?
C3G C4G H4G 119.7 . . ?
C5G C4G C3G 120.5(5) . . ?
C5G C4G H4G 119.7 . . ?
C4G C5G H5G 119.6 . . ?
C4G C5G C6G 120.8(5) . . ?
C6G C5G H5G 119.6 . . ?
C1G C6G C5G 117.8(5) . . ?
C1G C6G C7G 121.9(5) . . ?
C5G C6G C7G 120.3(5) . . ?
O1G C7G C6G 111.8(5) . . ?
O2G C7G O1G 123.1(5) . . ?
O2G C7G C6G 125.1(5) . . ?
O1G C8G H8GA 109.5 . . ?
O1G C8G H8GB 109.5 . . ?
O1G C8G H8GC 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
N1G C11G C12G 128.2(5) . . ?
N1G C11G C16G 110.0(5) . . ?
C16G C11G C12G 121.8(5) . . ?
C11G C12G H12G 121.3 . . ?
C13G C12G C11G 117.5(5) . . ?
C13G C12G H12G 121.3 . . ?
C12G C13G H13G 119.2 . . ?
C12G C13G C14G 121.5(5) . . ?
C14G C13G H13G 119.2 . . ?
C13G C14G H14G 120.0 . . ?
C15G C14G C13G 120.0(5) . . ?
C15G C14G H14G 120.0 . . ?
C14G C15G H15G 120.5 . . ?
C16G C15G C14G 119.0(5) . . ?
C16G C15G H15G 120.5 . . ?
C11G C16G C17G 106.1(5) . . ?
C15G C16G C11G 120.2(5) . . ?
C15G C16G C17G 133.7(5) . . ?
C18G C17G C16G 133.9(5) . . ?
C18G C17G C22G 120.0(5) . . ?
C22G C17G C16G 106.1(5) . . ?
C17G C18G H18G 121.3 . . ?
C17G C18G C19G 117.4(6) . . ?
C19G C18G H18G 121.3 . . ?
C18G C19G H19G 119.3 . . ?
C20G C19G C18G 121.5(5) . . ?
C20G C19G H19G 119.3 . . ?
C19G C20G H20G 119.0 . . ?
C21G C20G C19G 122.1(5) . . ?
C21G C20G H20G 119.0 . . ?
C20G C21G H21G 121.5 . . ?
C20G C21G C22G 117.0(5) . . ?
C22G C21G H21G 121.5 . . ?
N1G C22G C17G 109.7(5) . . ?
N1G C22G C21G 128.3(5) . . ?
C21G C22G C17G 121.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -179.8(5) . . . . ?
N1 C1 C6 C5 178.8(5) . . . . ?
N1 C1 C6 C7 -2.7(8) . . . . ?
N1 C11 C12 C13 -177.9(6) . . . . ?
N1 C11 C16 C15 177.7(5) . . . . ?
N1 C11 C16 C17 -0.5(6) . . . . ?
C1 N1 C11 C12 -0.1(9) . . . . ?
C1 N1 C11 C16 179.7(5) . . . . ?
C1 N1 C22 C17 -179.4(5) . . . . ?
C1 N1 C22 C21 -0.1(9) . . . . ?
C1 C2 C3 C4 1.9(9) . . . . ?
C1 C6 C7 O1 160.3(5) . . . . ?
C1 C6 C7 O2 -21.3(8) . . . . ?
C2 C1 C6 C5 1.5(8) . . . . ?
C2 C1 C6 C7 180.0(5) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C1 -0.2(8) . . . . ?
C4 C5 C6 C7 -178.7(5) . . . . ?
C5 C6 C7 O1 -21.3(7) . . . . ?
C5 C6 C7 O2 157.2(6) . . . . ?
C6 C1 C2 C3 -2.4(8) . . . . ?
C8 O1 C7 O2 1.8(8) . . . . ?
C8 O1 C7 C6 -179.7(5) . . . . ?
C11 N1 C1 C2 105.3(6) . . . . ?
C11 N1 C1 C6 -72.1(7) . . . . ?
C11 N1 C22 C17 -0.1(6) . . . . ?
C11 N1 C22 C21 179.2(5) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C11 C16 C17 C18 178.5(6) . . . . ?
C11 C16 C17 C22 0.4(6) . . . . ?
C12 C11 C16 C15 -2.4(8) . . . . ?
C12 C11 C16 C17 179.3(5) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C14 C15 C16 C17 178.3(6) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C15 C16 C17 C22 -177.4(6) . . . . ?
C16 C11 C12 C13 2.3(8) . . . . ?
C16 C17 C18 C19 -178.5(6) . . . . ?
C16 C17 C22 N1 -0.2(6) . . . . ?
C16 C17 C22 C21 -179.6(5) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C18 C17 C22 N1 -178.7(5) . . . . ?
C18 C17 C22 C21 2.0(8) . . . . ?
C18 C19 C20 C21 1.0(10) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C20 C21 C22 N1 178.9(5) . . . . ?
C20 C21 C22 C17 -1.8(8) . . . . ?
C22 N1 C1 C2 -75.5(7) . . . . ?
C22 N1 C1 C6 107.1(6) . . . . ?
C22 N1 C11 C12 -179.4(6) . . . . ?
C22 N1 C11 C16 0.4(6) . . . . ?
C22 C17 C18 C19 -0.6(9) . . . . ?
N1A C1A C2A C3A -176.4(5) . . . . ?
N1A C1A C6A C5A 176.8(5) . . . . ?
N1A C1A C6A C7A -2.4(8) . . . . ?
N1A C11A C12A C13A 178.1(6) . . . . ?
N1A C11A C16A C15A -177.8(5) . . . . ?
N1A C11A C16A C17A 1.9(6) . . . . ?
C1A N1A C11A C12A 0.0(10) . . . . ?
C1A N1A C11A C16A 179.3(5) . . . . ?
C1A N1A C22A C17A -179.1(5) . . . . ?
C1A N1A C22A C21A 1.5(9) . . . . ?
C1A C2A C3A C4A -1.4(8) . . . . ?
C1A C6A C7A O1A -159.4(5) . . . . ?
C1A C6A C7A O2A 21.0(8) . . . . ?
C2A C1A C6A C5A -2.6(8) . . . . ?
C2A C1A C6A C7A 178.3(5) . . . . ?
C2A C3A C4A C5A -0.4(8) . . . . ?
C3A C4A C5A C6A 0.8(8) . . . . ?
C4A C5A C6A C1A 0.8(8) . . . . ?
C4A C5A C6A C7A 179.9(5) . . . . ?
C5A C6A C7A O1A 21.4(7) . . . . ?
C5A C6A C7A O2A -158.1(6) . . . . ?
C6A C1A C2A C3A 3.0(8) . . . . ?
C8A O1A C7A O2A -0.5(8) . . . . ?
C8A O1A C7A C6A 179.9(5) . . . . ?
C11A N1A C1A C2A -104.1(7) . . . . ?
C11A N1A C1A C6A 76.5(7) . . . . ?
C11A N1A C22A C17A 3.3(6) . . . . ?
C11A N1A C22A C21A -176.1(6) . . . . ?
C11A C12A C13A C14A 0.7(9) . . . . ?
C11A C16A C17A C18A 179.8(6) . . . . ?
C11A C16A C17A C22A 0.1(6) . . . . ?
C12A C11A C16A C15A 1.5(8) . . . . ?
C12A C11A C16A C17A -178.8(5) . . . . ?
C12A C13A C14A C15A -0.9(9) . . . . ?
C13A C14A C15A C16A 1.4(9) . . . . ?
C14A C15A C16A C11A -1.7(8) . . . . ?
C14A C15A C16A C17A 178.7(6) . . . . ?
C15A C16A C17A C18A -0.5(11) . . . . ?
C15A C16A C17A C22A 179.7(6) . . . . ?
C16A C11A C12A C13A -1.0(8) . . . . ?
C16A C17A C18A C19A -178.1(6) . . . . ?
C16A C17A C22A N1A -2.1(6) . . . . ?
C16A C17A C22A C21A 177.4(5) . . . . ?
C17A C18A C19A C20A 0.6(9) . . . . ?
C18A C17A C22A N1A 178.2(5) . . . . ?
C18A C17A C22A C21A -2.4(8) . . . . ?
C18A C19A C20A C21A -2.3(9) . . . . ?
C19A C20A C21A C22A 1.5(9) . . . . ?
C20A C21A C22A N1A -179.9(5) . . . . ?
C20A C21A C22A C17A 0.8(8) . . . . ?
C22A N1A C1A C2A 78.8(7) . . . . ?
C22A N1A C1A C6A -100.6(6) . . . . ?
C22A N1A C11A C12A 177.5(6) . . . . ?
C22A N1A C11A C16A -3.3(6) . . . . ?
C22A C17A C18A C19A 1.6(8) . . . . ?
N1B C1B C2B C3B -179.6(5) . . . . ?
N1B C1B C6B C5B -178.2(5) . . . . ?
N1B C1B C6B C7B 3.3(8) . . . . ?
N1B C11B C12B C13B 176.6(5) . . . . ?
N1B C11B C16B C15B -176.6(5) . . . . ?
N1B C11B C16B C17B 0.4(6) . . . . ?
C1B N1B C11B C12B 0.3(9) . . . . ?
C1B N1B C11B C16B 177.4(5) . . . . ?
C1B N1B C22B C17B -178.0(5) . . . . ?
C1B N1B C22B C21B 0.7(9) . . . . ?
C1B C2B C3B C4B -3.0(9) . . . . ?
C1B C6B C7B O1B -143.4(5) . . . . ?
C1B C6B C7B O2B 38.7(8) . . . . ?
C2B C1B C6B C5B 0.0(8) . . . . ?
C2B C1B C6B C7B -178.5(5) . . . . ?
C2B C3B C4B C5B 1.5(8) . . . . ?
C3B C4B C5B C6B 0.6(8) . . . . ?
C4B C5B C6B C1B -1.3(8) . . . . ?
C4B C5B C6B C7B 177.2(5) . . . . ?
C5B C6B C7B O1B 38.2(6) . . . . ?
C5B C6B C7B O2B -139.8(6) . . . . ?
C6B C1B C2B C3B 2.2(8) . . . . ?
C8B O1B C7B O2B -4.4(7) . . . . ?
C8B O1B C7B C6B 177.6(4) . . . . ?
C11B N1B C1B C2B -118.5(6) . . . . ?
C11B N1B C1B C6B 59.7(8) . . . . ?
C11B N1B C22B C17B -0.7(6) . . . . ?
C11B N1B C22B C21B 178.1(5) . . . . ?
C11B C12B C13B C14B -0.9(8) . . . . ?
C11B C16B C17B C18B 179.4(6) . . . . ?
C11B C16B C17B C22B -0.8(6) . . . . ?
C12B C11B C16B C15B 0.8(8) . . . . ?
C12B C11B C16B C17B 177.9(5) . . . . ?
C12B C13B C14B C15B 1.4(8) . . . . ?
C13B C14B C15B C16B -0.8(8) . . . . ?
C14B C15B C16B C11B -0.3(8) . . . . ?
C14B C15B C16B C17B -176.4(5) . . . . ?
C15B C16B C17B C18B -4.1(11) . . . . ?
C15B C16B C17B C22B 175.7(6) . . . . ?
C16B C11B C12B C13B -0.2(8) . . . . ?
C16B C17B C18B C19B 178.6(6) . . . . ?
C16B C17B C22B N1B 0.9(6) . . . . ?
C16B C17B C22B C21B -178.0(5) . . . . ?
C17B C18B C19B C20B 0.2(8) . . . . ?
C18B C17B C22B N1B -179.3(5) . . . . ?
C18B C17B C22B C21B 1.8(8) . . . . ?
C18B C19B C20B C21B 0.0(9) . . . . ?
C19B C20B C21B C22B 0.7(8) . . . . ?
C20B C21B C22B N1B 179.8(5) . . . . ?
C20B C21B C22B C17B -1.6(8) . . . . ?
C22B N1B C1B C2B 58.3(7) . . . . ?
C22B N1B C1B C6B -123.5(6) . . . . ?
C22B N1B C11B C12B -177.0(5) . . . . ?
C22B N1B C11B C16B 0.2(6) . . . . ?
C22B C17B C18B C19B -1.1(8) . . . . ?
N1C C1C C2C C3C 179.5(5) . . . . ?
N1C C1C C6C C5C -177.6(5) . . . . ?
N1C C1C C6C C7C 2.7(8) . . . . ?
N1C C11C C12C C13C 175.5(5) . . . . ?
N1C C11C C16C C15C -176.4(5) . . . . ?
N1C C11C C16C C17C 0.7(6) . . . . ?
C1C N1C C11C C12C 0.4(9) . . . . ?
C1C N1C C11C C16C 177.8(5) . . . . ?
C1C N1C C22C C17C -178.6(5) . . . . ?
C1C N1C C22C C21C 1.8(9) . . . . ?
C1C C2C C3C C4C -0.5(9) . . . . ?
C1C C6C C7C O1C -142.9(5) . . . . ?
C1C C6C C7C O2C 39.1(8) . . . . ?
C2C C1C C6C C5C 1.4(8) . . . . ?
C2C C1C C6C C7C -178.4(5) . . . . ?
C2C C3C C4C C5C -1.3(9) . . . . ?
C3C C4C C5C C6C 3.3(8) . . . . ?
C4C C5C C6C C1C -3.3(8) . . . . ?
C4C C5C C6C C7C 176.5(5) . . . . ?
C5C C6C C7C O1C 37.4(7) . . . . ?
C5C C6C C7C O2C -140.7(6) . . . . ?
C6C C1C C2C C3C 0.5(8) . . . . ?
C8C O1C C7C O2C -3.3(8) . . . . ?
C8C O1C C7C C6C 178.7(4) . . . . ?
C11C N1C C1C C2C -119.0(6) . . . . ?
C11C N1C C1C C6C 60.0(7) . . . . ?
C11C N1C C22C C17C -0.8(6) . . . . ?
C11C N1C C22C C21C 179.6(5) . . . . ?
C11C C12C C13C C14C 0.4(8) . . . . ?
C11C C16C C17C C18C -178.6(6) . . . . ?
C11C C16C C17C C22C -1.1(6) . . . . ?
C12C C11C C16C C15C 1.3(8) . . . . ?
C12C C11C C16C C17C 178.4(5) . . . . ?
C12C C13C C14C C15C 1.1(8) . . . . ?
C13C C14C C15C C16C -1.5(8) . . . . ?
C14C C15C C16C C11C 0.3(8) . . . . ?
C14C C15C C16C C17C -175.8(6) . . . . ?
C15C C16C C17C C18C -2.1(11) . . . . ?
C15C C16C C17C C22C 175.4(6) . . . . ?
C16C C11C C12C C13C -1.6(8) . . . . ?
C16C C17C C18C C19C 178.5(6) . . . . ?
C16C C17C C22C N1C 1.1(6) . . . . ?
C16C C17C C22C C21C -179.2(5) . . . . ?
C17C C18C C19C C20C -0.3(9) . . . . ?
C18C C17C C22C N1C 179.0(5) . . . . ?
C18C C17C C22C C21C -1.3(8) . . . . ?
C18C C19C C20C C21C -0.6(9) . . . . ?
C19C C20C C21C C22C 0.6(8) . . . . ?
C20C C21C C22C N1C 180.0(5) . . . . ?
C20C C21C C22C C17C 0.4(8) . . . . ?
C22C N1C C1C C2C 58.5(7) . . . . ?
C22C N1C C1C C6C -122.6(6) . . . . ?
C22C N1C C11C C12C -177.4(5) . . . . ?
C22C N1C C11C C16C 0.0(6) . . . . ?
C22C C17C C18C C19C 1.3(8) . . . . ?
N1D C1D C2D C3D 179.0(5) . . . . ?
N1D C1D C6D C5D -178.3(5) . . . . ?
N1D C1D C6D C7D 2.1(8) . . . . ?
N1D C11D C12D C13D 178.8(6) . . . . ?
N1D C11D C16D C15D -178.8(5) . . . . ?
N1D C11D C16D C17D 0.9(6) . . . . ?
C1D N1D C11D C12D 0.6(10) . . . . ?
C1D N1D C11D C16D -179.9(5) . . . . ?
C1D N1D C22D C17D 179.4(5) . . . . ?
C1D N1D C22D C21D 2.1(9) . . . . ?
C1D C2D C3D C4D -0.2(8) . . . . ?
C1D C6D C7D O1D -147.9(5) . . . . ?
C1D C6D C7D O2D 34.2(8) . . . . ?
C2D C1D C6D C5D 0.4(8) . . . . ?
C2D C1D C6D C7D -179.2(5) . . . . ?
C2D C3D C4D C5D -0.6(8) . . . . ?
C3D C4D C5D C6D 1.3(8) . . . . ?
C4D C5D C6D C1D -1.2(8) . . . . ?
C4D C5D C6D C7D 178.4(5) . . . . ?
C5D C6D C7D O1D 32.5(7) . . . . ?
C5D C6D C7D O2D -145.4(6) . . . . ?
C6D C1D C2D C3D 0.3(8) . . . . ?
C8D O1D C7D O2D -2.8(8) . . . . ?
C8D O1D C7D C6D 179.2(5) . . . . ?
C11D N1D C1D C2D -114.6(6) . . . . ?
C11D N1D C1D C6D 64.2(8) . . . . ?
C11D N1D C22D C17D -0.1(6) . . . . ?
C11D N1D C22D C21D -177.3(6) . . . . ?
C11D C12D C13D C14D -0.7(9) . . . . ?
C11D C16D C17D C18D -179.3(6) . . . . ?
C11D C16D C17D C22D -0.9(6) . . . . ?
C12D C11D C16D C15D 0.7(8) . . . . ?
C12D C11D C16D C17D -179.6(5) . . . . ?
C12D C13D C14D C15D 1.9(9) . . . . ?
C13D C14D C15D C16D -1.8(8) . . . . ?
C14D C15D C16D C11D 0.5(8) . . . . ?
C14D C15D C16D C17D -179.1(6) . . . . ?
C15D C16D C17D C18D 0.3(11) . . . . ?
C15D C16D C17D C22D 178.7(6) . . . . ?
C16D C11D C12D C13D -0.6(8) . . . . ?
C16D C17D C18D C19D 179.7(6) . . . . ?
C16D C17D C22D N1D 0.6(6) . . . . ?
C16D C17D C22D C21D 178.0(5) . . . . ?
C17D C18D C19D C20D 0.9(8) . . . . ?
C18D C17D C22D N1D 179.3(5) . . . . ?
C18D C17D C22D C21D -3.3(8) . . . . ?
C18D C19D C20D C21D -1.5(9) . . . . ?
C19D C20D C21D C22D -0.2(8) . . . . ?
C20D C21D C22D N1D 179.5(5) . . . . ?
C20D C21D C22D C17D 2.6(8) . . . . ?
C22D N1D C1D C2D 66.2(7) . . . . ?
C22D N1D C1D C6D -115.1(6) . . . . ?
C22D N1D C11D C12D -180.0(6) . . . . ?
C22D N1D C11D C16D -0.5(6) . . . . ?
C22D C17D C18D C19D 1.4(8) . . . . ?
N1E C1E C2E C3E -178.5(5) . . . . ?
N1E C1E C6E C5E 177.4(5) . . . . ?
N1E C1E C6E C7E -5.4(8) . . . . ?
N1E C11E C12E C13E -176.2(5) . . . . ?
N1E C11E C16E C15E 175.4(5) . . . . ?
N1E C11E C16E C17E 0.7(6) . . . . ?
C1E N1E C11E C12E 0.3(9) . . . . ?
C1E N1E C11E C16E -177.9(5) . . . . ?
C1E N1E C22E C17E 178.0(5) . . . . ?
C1E N1E C22E C21E -1.8(9) . . . . ?
C1E C2E C3E C4E 1.2(9) . . . . ?
C1E C6E C7E O1E 143.8(5) . . . . ?
C1E C6E C7E O2E -37.0(8) . . . . ?
C2E C1E C6E C5E 1.0(8) . . . . ?
C2E C1E C6E C7E 178.3(5) . . . . ?
C2E C3E C4E C5E 0.5(8) . . . . ?
C3E C4E C5E C6E -1.4(8) . . . . ?
C4E C5E C6E C1E 0.7(8) . . . . ?
C4E C5E C6E C7E -176.6(5) . . . . ?
C5E C6E C7E O1E -39.0(6) . . . . ?
C5E C6E C7E O2E 140.2(6) . . . . ?
C6E C1E C2E C3E -2.0(9) . . . . ?
C8E O1E C7E O2E 2.5(7) . . . . ?
C8E O1E C7E C6E -178.3(4) . . . . ?
C11E N1E C1E C2E 114.6(6) . . . . ?
C11E N1E C1E C6E -61.9(8) . . . . ?
C11E N1E C22E C17E 1.5(6) . . . . ?
C11E N1E C22E C21E -178.4(6) . . . . ?
C11E C12E C13E C14E 1.3(8) . . . . ?
C11E C16E C17E C18E 179.5(6) . . . . ?
C11E C16E C17E C22E 0.2(6) . . . . ?
C12E C11E C16E C15E -3.0(8) . . . . ?
C12E C11E C16E C17E -177.7(5) . . . . ?
C12E C13E C14E C15E -3.3(9) . . . . ?
C13E C14E C15E C16E 2.0(9) . . . . ?
C14E C15E C16E C11E 1.0(8) . . . . ?
C14E C15E C16E C17E 174.0(6) . . . . ?
C15E C16E C17E C18E 5.9(11) . . . . ?
C15E C16E C17E C22E -173.4(6) . . . . ?
C16E C11E C12E C13E 1.8(8) . . . . ?
C16E C17E C18E C19E -177.5(6) . . . . ?
C16E C17E C22E N1E -1.0(6) . . . . ?
C16E C17E C22E C21E 178.8(5) . . . . ?
C17E C18E C19E C20E -1.5(9) . . . . ?
C18E C17E C22E N1E 179.6(5) . . . . ?
C18E C17E C22E C21E -0.6(8) . . . . ?
C18E C19E C20E C21E 0.0(10) . . . . ?
C19E C20E C21E C22E 1.2(9) . . . . ?
C20E C21E C22E N1E 178.9(6) . . . . ?
C20E C21E C22E C17E -0.9(9) . . . . ?
C22E N1E C1E C2E -61.5(8) . . . . ?
C22E N1E C1E C6E 122.1(6) . . . . ?
C22E N1E C11E C12E 176.8(6) . . . . ?
C22E N1E C11E C16E -1.3(6) . . . . ?
C22E C17E C18E C19E 1.8(9) . . . . ?
N1F C1F C2F C3F 178.8(5) . . . . ?
N1F C1F C6F C5F 179.1(5) . . . . ?
N1F C1F C6F C7F 0.3(8) . . . . ?
N1F C11F C12F C13F 179.8(5) . . . . ?
N1F C11F C16F C15F -179.4(5) . . . . ?
N1F C11F C16F C17F 0.0(6) . . . . ?
C1F N1F C11F C12F 1.5(9) . . . . ?
C1F N1F C11F C16F -177.5(5) . . . . ?
C1F N1F C22F C17F 178.5(5) . . . . ?
C1F N1F C22F C21F -2.4(9) . . . . ?
C1F C2F C3F C4F 2.3(8) . . . . ?
C1F C6F C7F O1F -158.7(5) . . . . ?
C1F C6F C7F O2F 21.7(8) . . . . ?
C2F C1F C6F C5F -2.0(8) . . . . ?
C2F C1F C6F C7F 179.2(5) . . . . ?
C2F C3F C4F C5F -2.1(8) . . . . ?
C3F C4F C5F C6F -0.1(8) . . . . ?
C4F C5F C6F C1F 2.2(8) . . . . ?
C4F C5F C6F C7F -179.0(5) . . . . ?
C5F C6F C7F O1F 22.5(7) . . . . ?
C5F C6F C7F O2F -157.2(6) . . . . ?
C6F C1F C2F C3F -0.2(8) . . . . ?
C8F O1F C7F O2F -0.3(8) . . . . ?
C8F O1F C7F C6F -179.9(4) . . . . ?
C11F N1F C1F C2F -101.5(6) . . . . ?
C11F N1F C1F C6F 77.4(7) . . . . ?
C11F N1F C22F C17F 2.4(6) . . . . ?
C11F N1F C22F C21F -178.5(5) . . . . ?
C11F C12F C13F C14F 0.6(8) . . . . ?
C11F C16F C17F C18F 179.9(6) . . . . ?
C11F C16F C17F C22F 1.5(6) . . . . ?
C12F C11F C16F C15F 1.6(8) . . . . ?
C12F C11F C16F C17F -179.1(5) . . . . ?
C12F C13F C14F C15F -0.1(9) . . . . ?
C13F C14F C15F C16F 0.3(8) . . . . ?
C14F C15F C16F C11F -1.0(8) . . . . ?
C14F C15F C16F C17F 179.9(6) . . . . ?
C15F C16F C17F C18F -0.9(11) . . . . ?
C15F C16F C17F C22F -179.4(6) . . . . ?
C16F C11F C12F C13F -1.3(8) . . . . ?
C16F C17F C18F C19F -178.8(6) . . . . ?
C16F C17F C22F N1F -2.4(6) . . . . ?
C16F C17F C22F C21F 178.5(5) . . . . ?
C17F C18F C19F C20F 1.6(9) . . . . ?
C18F C17F C22F N1F 178.9(5) . . . . ?
C18F C17F C22F C21F -0.3(8) . . . . ?
C18F C19F C20F C21F -2.1(9) . . . . ?
C19F C20F C21F C22F 1.4(8) . . . . ?
C20F C21F C22F N1F -179.2(5) . . . . ?
C20F C21F C22F C17F -0.2(8) . . . . ?
C22F N1F C1F C2F 83.1(6) . . . . ?
C22F N1F C1F C6F -98.0(6) . . . . ?
C22F N1F C11F C12F 177.5(5) . . . . ?
C22F N1F C11F C16F -1.5(6) . . . . ?
C22F C17F C18F C19F -0.4(8) . . . . ?
N1G C1G C2G C3G 178.7(5) . . . . ?
N1G C1G C6G C5G -177.7(5) . . . . ?
N1G C1G C6G C7G 1.0(8) . . . . ?
N1G C11G C12G C13G -178.9(5) . . . . ?
N1G C11G C16G C15G 178.7(5) . . . . ?
N1G C11G C16G C17G -1.4(6) . . . . ?
C1G N1G C11G C12G -3.1(9) . . . . ?
C1G N1G C11G C16G 177.8(5) . . . . ?
C1G N1G C22G C17G -177.6(5) . . . . ?
C1G N1G C22G C21G -0.2(9) . . . . ?
C1G C2G C3G C4G 0.8(8) . . . . ?
C1G C6G C7G O1G 159.2(5) . . . . ?
C1G C6G C7G O2G -21.7(8) . . . . ?
C2G C1G C6G C5G 3.0(8) . . . . ?
C2G C1G C6G C7G -178.3(5) . . . . ?
C2G C3G C4G C5G -0.8(8) . . . . ?
C3G C4G C5G C6G 1.9(8) . . . . ?
C4G C5G C6G C1G -2.9(8) . . . . ?
C4G C5G C6G C7G 178.3(5) . . . . ?
C5G C6G C7G O1G -22.0(7) . . . . ?
C5G C6G C7G O2G 157.0(6) . . . . ?
C6G C1G C2G C3G -2.0(8) . . . . ?
C8G O1G C7G O2G 1.9(8) . . . . ?
C8G O1G C7G C6G -179.1(5) . . . . ?
C11G N1G C1G C2G 101.8(6) . . . . ?
C11G N1G C1G C6G -77.5(7) . . . . ?
C11G N1G C22G C17G -1.7(6) . . . . ?
C11G N1G C22G C21G 175.7(5) . . . . ?
C11G C12G C13G C14G 1.1(8) . . . . ?
C11G C16G C17G C18G 179.6(6) . . . . ?
C11G C16G C17G C22G 0.3(6) . . . . ?
C12G C11G C16G C15G -0.5(8) . . . . ?
C12G C11G C16G C17G 179.5(5) . . . . ?
C12G C13G C14G C15G -1.8(8) . . . . ?
C13G C14G C15G C16G 1.4(8) . . . . ?
C14G C15G C16G C11G -0.3(8) . . . . ?
C14G C15G C16G C17G 179.8(5) . . . . ?
C15G C16G C17G C18G -0.4(11) . . . . ?
C15G C16G C17G C22G -179.7(6) . . . . ?
C16G C11G C12G C13G 0.1(8) . . . . ?
C16G C17G C18G C19G 178.0(6) . . . . ?
C16G C17G C22G N1G 0.9(6) . . . . ?
C16G C17G C22G C21G -176.8(5) . . . . ?
C17G C18G C19G C20G 1.0(9) . . . . ?
C18G C17G C22G N1G -178.6(5) . . . . ?
C18G C17G C22G C21G 3.8(8) . . . . ?
C18G C19G C20G C21G 0.0(9) . . . . ?
C19G C20G C21G C22G 0.9(9) . . . . ?
C20G C21G C22G N1G -180.0(5) . . . . ?
C20G C21G C22G C17G -2.8(8) . . . . ?
C22G N1G C1G C2G -83.0(7) . . . . ?
C22G N1G C1G C6G 97.7(6) . . . . ?
C22G N1G C11G C12G -179.0(5) . . . . ?
C22G N1G C11G C16G 1.9(6) . . . . ?
C22G C17G C18G C19G -2.8(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-17
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zz19cult
_audit_block_doi                 10.5517/ccdc.csd.cc1yz9jr
_database_code_depnum_ccdc_archive 'CCDC 1816585'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201800834 2018
loop_
_audit_author_name
_audit_author_address
'Herman H Y Sung'
'The Hong Kong University of Science and Technology, Clear water bay, Kowloon, HongKong'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.	2022-06-14 downloaded from the CCDC.
;
_audit_creation_date             2016-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        m-MCBA
_chemical_formula_moiety         'C20 H15 N O2'
_chemical_formula_sum            'C20 H15 N O2'
_chemical_formula_weight         301.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5671(4)
_cell_length_b                   5.32140(14)
_cell_length_c                   19.3522(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.089(2)
_cell_angle_gamma                90
_cell_volume                     1494.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.8840
_cell_measurement_theta_min      5.2610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0178

_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4238

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.975
_diffrn_reflns_theta_min         4.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   77.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega   53.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega   54.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   94.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000 -120.0000 84
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1044106000
_diffrn_orient_matrix_UB_12      0.0069335000
_diffrn_orient_matrix_UB_13      -0.0072613000
_diffrn_orient_matrix_UB_21      -0.0177286000
_diffrn_orient_matrix_UB_22      0.1459246000
_diffrn_orient_matrix_UB_23      -0.0686302000
_diffrn_orient_matrix_UB_31      0.0072570000
_diffrn_orient_matrix_UB_32      0.2499252000
_diffrn_orient_matrix_UB_33      0.0403434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2386
_reflns_number_total             2624
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.004
_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/[σ²(Fo²)+(0.0523P)²+0.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.60498(6) 0.60042(17) 0.41804(5) 0.0299(2) Uani 1 1 d . . . . .
O2 O 0.53716(6) 0.23404(16) 0.44007(4) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.23409(6) 0.21307(17) 0.29887(5) 0.0175(2) Uani 1 1 d . . . . .
C1 C 0.45993(7) 0.4986(2) 0.35692(6) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.38535(8) 0.3340(2) 0.35181(6) 0.0189(2) Uani 1 1 d . . . . .
H2 H 0.3850 0.1926 0.3817 0.023 Uiso 1 1 calc R . . . .
C3 C 0.31130(7) 0.3773(2) 0.30266(6) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.31378(8) 0.5791(2) 0.25690(6) 0.0202(2) Uani 1 1 d . . . . .
H4 H 0.2643 0.6057 0.2223 0.024 Uiso 1 1 calc R . . . .
C5 C 0.38884(8) 0.7409(2) 0.26211(6) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.3904 0.8781 0.2308 0.027 Uiso 1 1 calc R . . . .
C6 C 0.46155(8) 0.7049(2) 0.31243(6) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.5119 0.8191 0.3166 0.026 Uiso 1 1 calc R . . . .
C7 C 0.54142(8) 0.4555(2) 0.40789(6) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.61767(9) 0.1663(3) 0.48535(6) 0.0296(3) Uani 1 1 d . . . . .
H8A H 0.6727 0.1794 0.4599 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.6113 -0.0068 0.5016 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.6236 0.2802 0.5253 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.19308(7) 0.1140(2) 0.35580(6) 0.0171(2) Uani 1 1 d . . . . .
C12 C 0.20578(8) 0.1795(2) 0.42604(6) 0.0208(2) Uani 1 1 d . . . . .
H12 H 0.2483 0.3067 0.4420 0.025 Uiso 1 1 calc R . . . .
C13 C 0.15408(8) 0.0520(2) 0.47144(6) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.1613 0.0932 0.5194 0.027 Uiso 1 1 calc R . . . .
C14 C 0.09120(8) -0.1366(2) 0.44851(6) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.0578 -0.2235 0.4811 0.027 Uiso 1 1 calc R . . . .
C15 C 0.07747(8) -0.1968(2) 0.37885(6) 0.0202(2) Uani 1 1 d . . . . .
H15 H 0.0343 -0.3225 0.3631 0.024 Uiso 1 1 calc R . . . .
C16 C 0.12828(7) -0.0694(2) 0.33216(5) 0.0170(2) Uani 1 1 d . . . . .
C17 C 0.12894(7) -0.0816(2) 0.25765(5) 0.0169(2) Uani 1 1 d . . . . .
C18 C 0.08252(7) -0.2340(2) 0.20739(6) 0.0200(2) Uani 1 1 d . . . . .
H18 H 0.0374 -0.3509 0.2197 0.024 Uiso 1 1 calc R . . . .
C19 C 0.10332(8) -0.2118(2) 0.13921(6) 0.0219(3) Uani 1 1 d . . . . .
H19 H 0.0720 -0.3135 0.1043 0.026 Uiso 1 1 calc R . . . .
C20 C 0.17024(8) -0.0405(2) 0.12131(6) 0.0218(3) Uani 1 1 d . . . . .
H20 H 0.1843 -0.0309 0.0744 0.026 Uiso 1 1 calc R . . . .
C21 C 0.21655(8) 0.1156(2) 0.17013(6) 0.0194(2) Uani 1 1 d . . . . .
H21 H 0.2613 0.2326 0.1574 0.023 Uiso 1 1 calc R . . . .
C22 C 0.19474(7) 0.0939(2) 0.23877(6) 0.0168(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.2076(14) . ?
O2 C7 1.3370(15) . ?
O2 C8 1.4460(14) . ?
N1 C3 1.4213(14) . ?
N1 C11 1.4020(14) . ?
N1 C22 1.4019(14) . ?
C1 C2 1.3924(16) . ?
C1 C6 1.3964(17) . ?
C1 C7 1.4922(16) . ?
C2 C3 1.3926(16) . ?
C3 C4 1.3942(16) . ?
C4 C5 1.3886(16) . ?
C5 C6 1.3871(17) . ?
C11 C12 1.3997(15) . ?
C11 C16 1.4058(15) . ?
C12 C13 1.3845(16) . ?
C13 C14 1.4040(17) . ?
C14 C15 1.3829(16) . ?
C15 C16 1.3936(16) . ?
C16 C17 1.4442(15) . ?
C17 C18 1.3943(16) . ?
C17 C22 1.4093(15) . ?
C18 C19 1.3848(16) . ?
C19 C20 1.4004(17) . ?
C20 C21 1.3873(17) . ?
C21 C22 1.3978(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 C8 115.69(9) . . ?
C11 N1 C3 125.53(9) . . ?
C11 N1 C22 108.08(9) . . ?
C22 N1 C3 125.78(9) . . ?
C2 C1 C6 120.43(11) . . ?
C2 C1 C7 121.34(10) . . ?
C6 C1 C7 118.20(10) . . ?
C1 C2 C3 119.77(10) . . ?
C2 C3 N1 119.66(10) . . ?
C2 C3 C4 119.95(10) . . ?
C4 C3 N1 120.38(10) . . ?
C5 C4 C3 119.75(11) . . ?
C6 C5 C4 120.82(11) . . ?
C5 C6 C1 119.22(11) . . ?
O1 C7 O2 123.62(11) . . ?
O1 C7 C1 124.25(11) . . ?
O2 C7 C1 112.11(10) . . ?
N1 C11 C16 109.03(9) . . ?
C12 C11 N1 129.84(10) . . ?
C12 C11 C16 121.07(10) . . ?
C13 C12 C11 117.50(10) . . ?
C12 C13 C14 121.74(10) . . ?
C15 C14 C13 120.50(10) . . ?
C14 C15 C16 118.70(11) . . ?
C11 C16 C17 107.00(9) . . ?
C15 C16 C11 120.44(10) . . ?
C15 C16 C17 132.56(10) . . ?
C18 C17 C16 132.60(10) . . ?
C18 C17 C22 120.21(10) . . ?
C22 C17 C16 107.10(9) . . ?
C19 C18 C17 118.79(11) . . ?
C18 C19 C20 120.47(11) . . ?
C21 C20 C19 121.90(10) . . ?
C20 C21 C22 117.38(10) . . ?
N1 C22 C17 108.80(9) . . ?
C21 C22 N1 129.81(10) . . ?
C21 C22 C17 121.23(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 178.72(10) . . . . ?
N1 C11 C12 C13 178.70(11) . . . . ?
N1 C11 C16 C15 -179.82(10) . . . . ?
N1 C11 C16 C17 -0.56(12) . . . . ?
C1 C2 C3 N1 -178.21(9) . . . . ?
C1 C2 C3 C4 2.68(16) . . . . ?
C2 C1 C6 C5 -1.31(16) . . . . ?
C2 C1 C7 O1 -174.59(11) . . . . ?
C2 C1 C7 O2 6.94(15) . . . . ?
C2 C3 C4 C5 -2.17(16) . . . . ?
C3 N1 C11 C12 11.82(18) . . . . ?
C3 N1 C11 C16 -170.98(10) . . . . ?
C3 N1 C22 C17 171.23(10) . . . . ?
C3 N1 C22 C21 -3.97(18) . . . . ?
C3 C4 C5 C6 -0.10(16) . . . . ?
C4 C5 C6 C1 1.84(17) . . . . ?
C6 C1 C2 C3 -0.93(16) . . . . ?
C6 C1 C7 O1 7.61(17) . . . . ?
C6 C1 C7 O2 -170.87(10) . . . . ?
C7 C1 C2 C3 -178.68(10) . . . . ?
C7 C1 C6 C5 176.51(10) . . . . ?
C8 O2 C7 O1 -4.33(16) . . . . ?
C8 O2 C7 C1 174.16(9) . . . . ?
C11 N1 C3 C2 41.66(15) . . . . ?
C11 N1 C3 C4 -139.23(11) . . . . ?
C11 N1 C22 C17 -0.20(12) . . . . ?
C11 N1 C22 C21 -175.40(11) . . . . ?
C11 C12 C13 C14 0.12(17) . . . . ?
C11 C16 C17 C18 176.94(11) . . . . ?
C11 C16 C17 C22 0.43(12) . . . . ?
C12 C11 C16 C15 -2.34(16) . . . . ?
C12 C11 C16 C17 176.93(10) . . . . ?
C12 C13 C14 C15 -1.53(18) . . . . ?
C13 C14 C15 C16 0.99(17) . . . . ?
C14 C15 C16 C11 0.89(16) . . . . ?
C14 C15 C16 C17 -178.15(11) . . . . ?
C15 C16 C17 C18 -3.9(2) . . . . ?
C15 C16 C17 C22 179.57(11) . . . . ?
C16 C11 C12 C13 1.79(16) . . . . ?
C16 C17 C18 C19 -175.22(11) . . . . ?
C16 C17 C22 N1 -0.14(12) . . . . ?
C16 C17 C22 C21 175.55(10) . . . . ?
C17 C18 C19 C20 0.43(17) . . . . ?
C18 C17 C22 N1 -177.17(10) . . . . ?
C18 C17 C22 C21 -1.48(16) . . . . ?
C18 C19 C20 C21 -1.30(17) . . . . ?
C19 C20 C21 C22 0.75(17) . . . . ?
C20 C21 C22 N1 175.31(10) . . . . ?
C20 C21 C22 C17 0.63(16) . . . . ?
C22 N1 C3 C2 -128.33(11) . . . . ?
C22 N1 C3 C4 50.78(15) . . . . ?
C22 N1 C11 C12 -176.72(11) . . . . ?
C22 N1 C11 C16 0.48(12) . . . . ?
C22 C17 C18 C19 0.92(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-29
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zz16molt
_audit_block_doi                 10.5517/ccdc.csd.cc1yz9lt
_database_code_depnum_ccdc_archive 'CCDC 1816587'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201800834 2018
loop_
_audit_author_name
_audit_author_address
'Herman H Y Sung'
'The Hong Kong University of Science and Technology, Clear water bay, Kowloon, HongKong'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.	2022-06-14 downloaded from the CCDC.
;
_audit_creation_date             2016-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        p-MCBA
_chemical_formula_moiety         'C20 H15 N O2'
_chemical_formula_sum            'C20 H15 N O2'
_chemical_formula_weight         301.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'ph3 N O2 Me'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1731(8)
_cell_length_b                   25.846(2)
_cell_length_c                   7.5022(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.436(10)
_cell_angle_gamma                90
_cell_volume                     1541.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    99.94(14)
_cell_measurement_theta_max      28.9830
_cell_measurement_theta_min      4.0580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8435
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   56.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3887   57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   60.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -99.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   94.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574   77.0000 -150.0000 107
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0554534000
_diffrn_orient_matrix_UB_12      0.0162399000
_diffrn_orient_matrix_UB_13      0.0345614000
_diffrn_orient_matrix_UB_21      0.0362051000
_diffrn_orient_matrix_UB_22      -0.0086901000
_diffrn_orient_matrix_UB_23      0.0902868000
_diffrn_orient_matrix_UB_31      0.0597198000
_diffrn_orient_matrix_UB_32      0.0203227000
_diffrn_orient_matrix_UB_33      0.0109516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1998
_reflns_number_total             2843
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.002
_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/[σ²(Fo²)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1614
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7363(2) 0.01438(6) 0.0004(2) 0.0333(5) Uani 1 1 d . . . . .
O2 O 0.8364(2) -0.03314(6) 0.2525(2) 0.0296(5) Uani 1 1 d . . . . .
N1 N 0.4236(2) 0.13058(6) 0.5987(3) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.5040(3) 0.09909(8) 0.4910(3) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.6147(3) 0.06013(8) 0.5738(3) 0.0221(6) Uani 1 1 d . . . . .
H2 H 0.6351 0.0545 0.7023 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6936(3) 0.03006(8) 0.4677(3) 0.0216(6) Uani 1 1 d . . . . .
H3 H 0.7692 0.0037 0.5240 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6645(3) 0.03756(8) 0.2794(3) 0.0207(6) Uani 1 1 d . . . . .
C5 C 0.5528(3) 0.07655(8) 0.1978(3) 0.0228(6) Uani 1 1 d . . . . .
H5 H 0.5305 0.0817 0.0690 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4757(3) 0.10725(8) 0.3028(3) 0.0230(6) Uani 1 1 d . . . . .
H6 H 0.4026 0.1342 0.2470 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7461(3) 0.00607(8) 0.1609(3) 0.0228(6) Uani 1 1 d . . . . .
C8 C 0.9227(3) -0.06540(9) 0.1467(4) 0.0315(6) Uani 1 1 d . . . . .
H8A H 0.8408 -0.0801 0.0423 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.9808 -0.0935 0.2240 0.047 Uiso 1 1 calc GR . . . .
H8C H 1.0049 -0.0446 0.1017 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.5010(3) 0.15783(8) 0.7561(3) 0.0205(5) Uani 1 1 d . . . . .
C12 C 0.6702(3) 0.15937(8) 0.8450(3) 0.0230(6) Uani 1 1 d . . . . .
H12 H 0.7513 0.1391 0.8042 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7154(3) 0.19162(8) 0.9952(3) 0.0271(6) Uani 1 1 d . . . . .
H13 H 0.8305 0.1938 1.0577 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5975(4) 0.22092(8) 1.0573(4) 0.0318(7) Uani 1 1 d . . . . .
H14 H 0.6327 0.2420 1.1629 0.038 Uiso 1 1 calc R . . . .
C15 C 0.4297(3) 0.21973(8) 0.9675(4) 0.0292(6) Uani 1 1 d . . . . .
H15 H 0.3492 0.2399 1.0098 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3811(3) 0.18816(8) 0.8127(3) 0.0241(6) Uani 1 1 d . . . . .
C17 C 0.2218(3) 0.17972(8) 0.6840(4) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.0585(3) 0.19883(9) 0.6681(4) 0.0315(7) Uani 1 1 d . . . . .
H18 H 0.0356 0.2236 0.7527 0.038 Uiso 1 1 calc R . . . .
C19 C -0.0689(3) 0.18071(9) 0.5258(4) 0.0353(7) Uani 1 1 d . . . . .
H19 H -0.1797 0.1939 0.5111 0.042 Uiso 1 1 calc R . . . .
C20 C -0.0369(3) 0.14383(9) 0.4055(4) 0.0326(7) Uani 1 1 d . . . . .
H20 H -0.1274 0.1312 0.3122 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1228(3) 0.12468(8) 0.4164(4) 0.0287(6) Uani 1 1 d . . . . .
H21 H 0.1435 0.0995 0.3322 0.034 Uiso 1 1 calc R . . . .
C22 C 0.2522(3) 0.14371(8) 0.5556(3) 0.0216(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.207(3) . ?
O2 C7 1.345(3) . ?
O2 C8 1.443(3) . ?
N1 C1 1.412(3) . ?
N1 C11 1.394(3) . ?
N1 C22 1.404(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.402(3) . ?
C4 C7 1.474(3) . ?
C5 C6 1.371(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.389(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.399(3) . ?
C16 C17 1.446(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.388(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 C8 115.72(19) . . ?
C11 N1 C1 126.57(19) . . ?
C11 N1 C22 107.80(18) . . ?
C22 N1 C1 125.39(18) . . ?
C2 C1 N1 120.0(2) . . ?
C6 C1 N1 120.22(18) . . ?
C6 C1 C2 119.8(2) . . ?
C3 C2 C1 119.4(2) . . ?
C2 C3 C4 121.11(19) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C7 122.78(19) . . ?
C5 C4 C7 118.3(2) . . ?
C6 C5 C4 120.3(2) . . ?
C5 C6 C1 120.34(19) . . ?
O1 C7 O2 123.1(2) . . ?
O1 C7 C4 124.7(2) . . ?
O2 C7 C4 112.3(2) . . ?
N1 C11 C16 109.2(2) . . ?
C12 C11 N1 128.8(2) . . ?
C12 C11 C16 121.9(2) . . ?
C13 C12 C11 117.2(2) . . ?
C12 C13 C14 121.8(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C16 118.4(2) . . ?
C11 C16 C15 119.7(2) . . ?
C11 C16 C17 107.4(2) . . ?
C15 C16 C17 132.9(2) . . ?
C18 C17 C16 134.1(2) . . ?
C18 C17 C22 119.5(2) . . ?
C22 C17 C16 106.4(2) . . ?
C19 C18 C17 118.4(3) . . ?
C20 C19 C18 120.9(2) . . ?
C19 C20 C21 122.0(2) . . ?
C20 C21 C22 117.5(3) . . ?
C17 C22 N1 109.18(18) . . ?
C21 C22 N1 129.1(2) . . ?
C21 C22 C17 121.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -179.3(2) . . . . ?
N1 C1 C6 C5 -179.6(2) . . . . ?
N1 C11 C12 C13 177.1(2) . . . . ?
N1 C11 C16 C15 -179.14(19) . . . . ?
N1 C11 C16 C17 -0.4(2) . . . . ?
C1 N1 C11 C12 -1.9(4) . . . . ?
C1 N1 C11 C16 174.38(19) . . . . ?
C1 N1 C22 C17 -173.90(19) . . . . ?
C1 N1 C22 C21 8.8(4) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C7 -179.8(2) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C7 O1 -172.9(2) . . . . ?
C3 C4 C7 O2 6.2(3) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C5 C4 C7 O1 7.3(4) . . . . ?
C5 C4 C7 O2 -173.69(19) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C7 C4 C5 C6 -179.1(2) . . . . ?
C8 O2 C7 O1 0.0(3) . . . . ?
C8 O2 C7 C4 -179.06(19) . . . . ?
C11 N1 C1 C2 51.9(3) . . . . ?
C11 N1 C1 C6 -127.0(2) . . . . ?
C11 N1 C22 C17 0.8(2) . . . . ?
C11 N1 C22 C21 -176.6(2) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C11 C16 C17 C18 -180.0(2) . . . . ?
C11 C16 C17 C22 0.9(2) . . . . ?
C12 C11 C16 C15 -2.5(3) . . . . ?
C12 C11 C16 C17 176.2(2) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C11 1.8(3) . . . . ?
C14 C15 C16 C17 -176.6(2) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C15 C16 C17 C22 179.4(2) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
C16 C17 C18 C19 -178.2(2) . . . . ?
C16 C17 C22 N1 -1.0(2) . . . . ?
C16 C17 C22 C21 176.6(2) . . . . ?
C17 C18 C19 C20 1.6(4) . . . . ?
C18 C17 C22 N1 179.7(2) . . . . ?
C18 C17 C22 C21 -2.8(3) . . . . ?
C18 C19 C20 C21 -2.3(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 N1 179.1(2) . . . . ?
C20 C21 C22 C17 2.1(3) . . . . ?
C22 N1 C1 C2 -134.5(2) . . . . ?
C22 N1 C1 C6 46.6(3) . . . . ?
C22 N1 C11 C12 -176.5(2) . . . . ?
C22 N1 C11 C16 -0.2(2) . . . . ?
C22 C17 C18 C19 0.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-06-03
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
