#------------------------------------------------------------------------------
#$Date: 2022-09-27 01:53:03 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711341
loop_
_publ_author_name
'Narro, Ana L.'
'Arman, Hadi D.'
'Tonzetich, Zachary J.'
_publ_section_title
;
 Insertion chemistry of iron(ii) boryl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02879D
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H14 B N O3'
_chemical_formula_sum            'C17 H14 B N O3'
_chemical_formula_weight         291.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4635(2)
_cell_length_b                   16.0928(3)
_cell_length_c                   7.7560(2)
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    100.01(14)
_cell_measurement_theta_max      75.0460
_cell_measurement_theta_min      4.7350
_cell_volume                     1430.83(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  28.00   0.50   22.00    --  -46.75  33.00 145.00  136
  2  ω    -51.00 -16.00   0.50   88.00    --  -88.50  45.00 120.00   70
  3  ω    -80.00 -15.00   0.50   88.00    --  -88.50  89.00 -45.00  130
  4  ω    -43.00  27.00   0.50   22.00    --  -46.75  37.00-150.00  140
  5  ω    -51.00 -16.00   0.50   88.00    --  -88.50  45.00-180.00   70
  6  ω   -119.00 -83.00   0.50   22.00    --  -46.75 -57.00   0.00   72
  7  ω   -119.00 -83.00   0.50   22.00    --  -46.75 -57.00  60.00   72
  8  ω   -121.00 -32.00   0.50   22.00    --  -46.75 -37.00  60.00  178
  9  ω   -119.00 -88.00   0.50   22.00    --  -46.75-125.00 150.00   62
 10  ω   -163.00 -74.00   0.50   88.00    --  -88.50 -33.00 -13.00  178
 11  ω   -121.00 -32.00   0.50   22.00    --  -46.75 -37.00-150.00  178
 12  ω   -119.00 -83.00   0.50   22.00    --  -46.75 -57.00-180.00   72
 13  ω   -160.00 -91.00   0.50   88.00    --  -88.50 -61.00-150.00  138
 14  ω   -161.00 -82.00   0.50   88.00    --  -88.50 -45.00  90.00  158
 15  ω     34.00 111.00   0.50   88.00    --  106.69-125.00 125.00  154
 16  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00  90.00   74
 17  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00   0.00   74
 18  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00 -90.00   74
 19  ω     34.00  71.00   0.50   88.00    --  106.69 -61.00-120.00   74
 20  ω     34.00 101.00   0.50   88.00    --  106.69 -77.00-180.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0273239000
_diffrn_orient_matrix_UB_12      -0.0337687000
_diffrn_orient_matrix_UB_13      -0.0923124000
_diffrn_orient_matrix_UB_21      -0.1191557000
_diffrn_orient_matrix_UB_22      -0.0769287000
_diffrn_orient_matrix_UB_23      0.0244414000
_diffrn_orient_matrix_UB_31      -0.0558843000
_diffrn_orient_matrix_UB_32      0.1799124000
_diffrn_orient_matrix_UB_33      -0.0069064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10603
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.113
_diffrn_reflns_theta_min         4.736
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear grayish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 772 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+0.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.561
_reflns_Friedel_fraction_full    0.717
_reflns_Friedel_fraction_max     0.627
_reflns_number_gt                2273
_reflns_number_total             2419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02879d2.cif
_cod_data_source_block           hpd501b
_cod_database_code               7711341
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Fe N P C H O B'
_chemical_oxdiff_usercomment     'Catalytic borane sample'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C3(H3), C16(H16), C2(H2), C5(H5), C8(H8), C10(H10),
 C4(H4), C9(H9), C17(H17), C11(H11), C14(H14), C15(H15)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.745
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
O2 O 0.63458(13) 0.52549(9) 0.4924(2) 0.0263(3) Uani 1 1 d . . . . .
O1 O 0.81258(12) 0.54026(9) 0.6398(2) 0.0256(3) Uani 1 1 d . . . . .
O3 O 0.62687(13) 0.56420(8) 0.7953(2) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.68241(15) 0.42426(11) 0.7268(2) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.8296(2) 0.54679(12) 0.4654(3) 0.0241(5) Uani 1 1 d . . . . .
C7 C 0.60077(18) 0.64738(12) 0.7854(3) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.72410(19) 0.53850(13) 0.3783(3) 0.0250(5) Uani 1 1 d . . . . .
C13 C 0.60468(19) 0.39658(14) 0.8426(3) 0.0291(5) Uani 1 1 d . . . . .
H13 H 0.552914 0.433766 0.893264 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4991(2) 0.67358(13) 0.8643(3) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.450554 0.635221 0.918017 0.038 Uiso 1 1 calc R U . . .
C3 C 0.9263(2) 0.56381(14) 0.1986(3) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.994439 0.571749 0.135603 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7562(2) 0.28685(14) 0.6911(3) 0.0332(6) Uani 1 1 d . . . . .
H16 H 0.808174 0.250595 0.637953 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9328(2) 0.55919(13) 0.3787(3) 0.0285(5) Uani 1 1 d . . . . .
H2 H 1.003409 0.564260 0.436755 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7174(2) 0.54374(14) 0.2009(3) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.646566 0.538716 0.143223 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6726(2) 0.70524(14) 0.7052(3) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.741335 0.688218 0.652296 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5400(2) 0.81503(13) 0.7828(3) 0.0326(5) Uani 1 1 d . . . . .
H10 H 0.519344 0.870920 0.781336 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8214(2) 0.55689(14) 0.1121(3) 0.0315(6) Uani 1 1 d . . . . .
H4 H 0.820235 0.561090 -0.007491 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6412(2) 0.78860(14) 0.7045(4) 0.0348(6) Uani 1 1 d . . . . .
H9 H 0.689280 0.827141 0.650412 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7561(2) 0.36985(13) 0.6514(3) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.808684 0.389378 0.569517 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4696(2) 0.75737(14) 0.8632(3) 0.0351(6) Uani 1 1 d . . . . .
H11 H 0.401510 0.774750 0.917492 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6005(2) 0.31330(15) 0.8876(3) 0.0352(6) Uani 1 1 d . . . . .
H14 H 0.546342 0.294629 0.968084 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6773(2) 0.25839(13) 0.8119(3) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.675926 0.202471 0.842115 0.042 Uiso 1 1 calc R U . . .
B1 B 0.6879(2) 0.52054(14) 0.6650(3) 0.0236(5) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 0 0.0042
0 0 -10 0.0019
0 0 10 0.0019
-7 1 0 0.0135
-3 -5 1 0.0398
7 0 0 0.0101
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
C6 O2 B1 106.52(17) . . ?
C18 O1 B1 106.53(17) . . ?
C7 O3 B1 123.45(18) . . ?
C13 N1 C17 119.38(19) . . ?
C13 N1 B1 122.71(18) . . ?
C17 N1 B1 117.83(18) . . ?
O1 C18 C6 110.4(2) . . ?
O1 C18 C2 128.0(2) . . ?
C2 C18 C6 121.6(2) . . ?
O3 C7 C12 117.13(19) . . ?
O3 C7 C8 123.3(2) . . ?
C12 C7 C8 119.55(19) . . ?
O2 C6 C18 110.59(19) . . ?
O2 C6 C5 127.6(2) . . ?
C5 C6 C18 121.8(2) . . ?
N1 C13 H13 119.6 . . ?
N1 C13 C14 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.8(2) . . ?
C17 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C15 C16 H16 120.8 . . ?
C18 C2 C3 116.7(2) . . ?
C18 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C6 C5 H5 121.5 . . ?
C6 C5 C4 117.0(2) . . ?
C4 C5 H5 121.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
N1 C17 C16 122.3(2) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
O2 B1 O1 105.62(18) . . ?
O2 B1 N1 107.71(17) . . ?
O1 B1 N1 106.34(16) . . ?
O3 B1 O2 114.65(18) . . ?
O3 B1 O1 117.75(18) . . ?
O3 B1 N1 104.11(18) . . ?
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
O2 C6 1.371(3) . ?
O2 B1 1.474(3) . ?
O1 C18 1.371(3) . ?
O1 B1 1.478(3) . ?
O3 C7 1.374(2) . ?
O3 B1 1.416(3) . ?
N1 C13 1.341(3) . ?
N1 C17 1.350(3) . ?
N1 B1 1.623(3) . ?
C18 C6 1.391(3) . ?
C18 C2 1.376(3) . ?
C7 C12 1.382(3) . ?
C7 C8 1.389(3) . ?
C6 C5 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.401(4) . ?
C3 C4 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(3) . ?
C16 C15 1.381(4) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.394(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(3) . ?
C10 C11 1.379(3) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
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
O2 C6 C5 C4 -179.64(19) . . . . ?
O1 C18 C6 O2 -0.6(2) . . . . ?
O1 C18 C6 C5 179.2(2) . . . . ?
O1 C18 C2 C3 -179.86(19) . . . . ?
O3 C7 C12 C11 178.1(2) . . . . ?
O3 C7 C8 C9 -178.4(2) . . . . ?
N1 C13 C14 C15 -0.1(4) . . . . ?
C18 O1 B1 O2 -5.9(2) . . . . ?
C18 O1 B1 O3 -135.41(19) . . . . ?
C18 O1 B1 N1 108.39(18) . . . . ?
C18 C6 C5 C4 0.7(3) . . . . ?
C7 O3 B1 O2 -56.0(3) . . . . ?
C7 O3 B1 O1 69.2(3) . . . . ?
C7 O3 B1 N1 -173.44(17) . . . . ?
C7 C12 C11 C10 0.6(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C6 O2 B1 O1 5.6(2) . . . . ?
C6 O2 B1 O3 136.88(18) . . . . ?
C6 O2 B1 N1 -107.77(18) . . . . ?
C6 C18 C2 C3 0.6(3) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C13 N1 C17 C16 -1.3(3) . . . . ?
C13 N1 B1 O2 -103.4(2) . . . . ?
C13 N1 B1 O1 143.7(2) . . . . ?
C13 N1 B1 O3 18.7(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C2 C18 C6 O2 179.09(19) . . . . ?
C2 C18 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C4 C3 C2 C18 0.5(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C17 N1 C13 C14 1.1(3) . . . . ?
C17 N1 B1 O2 73.3(2) . . . . ?
C17 N1 B1 O1 -39.5(3) . . . . ?
C17 N1 B1 O3 -164.53(18) . . . . ?
C17 C16 C15 C14 0.6(4) . . . . ?
C11 C10 C9 C8 0.3(4) . . . . ?
C15 C16 C17 N1 0.4(4) . . . . ?
B1 O2 C6 C18 -3.3(2) . . . . ?
B1 O2 C6 C5 177.0(2) . . . . ?
B1 O1 C18 C6 4.1(2) . . . . ?
B1 O1 C18 C2 -175.5(2) . . . . ?
B1 O3 C7 C12 148.4(2) . . . . ?
B1 O3 C7 C8 -33.5(3) . . . . ?
B1 N1 C13 C14 177.8(2) . . . . ?
B1 N1 C17 C16 -178.2(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.4369 -0.1259 0.1326 -0.2112 -0.8732 -0.4392
0.0986 -0.4190 -10.4078 0.9722 -0.2339 -0.0090
-0.0986 0.4190 10.4078 -0.9722 0.2339 0.0090
-7.3360 0.8374 -0.2169 0.1922 0.8044 0.5621
-3.1065 -4.5625 0.6506 0.1789 0.7370 -0.6517
7.4332 0.2009 0.0614 -0.2155 -0.8997 -0.3797
