#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:05:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060566.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_7060566
loop_
_publ_author_name
'Geier, Stephen J.'
'Binder, Justin F.'
'Vogels, Christopher M.'
'Watanabe, Lara K.'
'Macdonald, Charles L. B.'
'Westcott, Stephen A.'
_publ_section_title
;
 The hydroboration of α-diimines
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14908
_journal_page_last               14912
_journal_paper_doi               10.1039/D1NJ01025E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C38 H46 B2 N2 O4'
_chemical_formula_sum            'C38 H46 B2 N2 O4'
_chemical_formula_weight         616.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1959(14)
_cell_length_b                   11.5570(6)
_cell_length_c                   22.0519(11)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.084
_cell_measurement_theta_min      3.119
_cell_volume                     7039.0(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.210
_diffrn_reflns_theta_min         2.950
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0693 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.9371. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0491
_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)+(0.0359P)²+5.3308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5796
_reflns_number_total             7826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01025e2.cif
_cod_data_source_block           mo_SJG930_0m
_cod_depositor_comments
'Adding full bibliography for 7060564--7060566.cif.'
_cod_database_code               7060566
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13),
 C17(H17), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C22(H12D,H12E,H12F), C26(H16D,H16E,H16F), C25(H16A,H16B,H16C), C23(H12A,H12B,
 H12C), C34(H22A,H22B,H22C), C35(H22D,H22E,H22F), C37(H26D,H26E,H26F), C38(H26A,
 H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
'-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 0.32044(3) 0.79905(8) 0.51644(4) 0.0250(2) Uani 1 1 d . . . . .
C12 C 0.60054(6) 0.96418(14) 0.36803(8) 0.0389(4) Uani 1 1 d . . . . .
H12 H 0.628390 0.980093 0.351331 0.047 Uiso 1 1 calc R . . . .
O3 O 0.47818(3) 0.88606(8) 0.43310(4) 0.0268(2) Uani 1 1 d . . . . .
C21 C 0.34737(6) 0.41361(14) 0.50588(7) 0.0325(3) Uani 1 1 d . . . . .
H21 H 0.331329 0.485957 0.487085 0.039 Uiso 1 1 calc R . . . .
O4 O 0.47240(3) 0.87512(9) 0.32711(4) 0.0270(2) Uani 1 1 d . . . . .
C22 C 0.31616(7) 0.36461(18) 0.54886(9) 0.0516(5) Uani 1 1 d . . . . .
H12D H 0.331175 0.293994 0.568593 0.077 Uiso 1 1 calc GR . . . .
H12E H 0.283849 0.346461 0.524848 0.077 Uiso 1 1 calc GR . . . .
H12F H 0.313423 0.421892 0.580741 0.077 Uiso 1 1 calc GR . . . .
O1 O 0.33770(4) 0.66280(9) 0.59441(5) 0.0309(2) Uani 1 1 d . . . . .
C11 C 0.60348(6) 0.97387(14) 0.43108(8) 0.0368(4) Uani 1 1 d . . . . .
H11 H 0.633200 0.997085 0.456688 0.044 Uiso 1 1 calc R . . . .
N1 N 0.38402(4) 0.65174(10) 0.51220(5) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.40121(4) 0.81930(10) 0.37070(5) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.51885(5) 0.90988(12) 0.35541(7) 0.0261(3) Uani 1 1 d . . . . .
C2 C 0.38171(5) 0.79743(12) 0.42690(6) 0.0247(3) Uani 1 1 d . . . . .
H2A H 0.346002 0.804848 0.417088 0.030 Uiso 1 1 calc R . . . .
H2B H 0.394706 0.855556 0.458924 0.030 Uiso 1 1 calc R . . . .
C3 C 0.30237(5) 0.73699(12) 0.60631(7) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.27905(6) 0.73561(14) 0.65518(7) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.285832 0.678534 0.686742 0.040 Uiso 1 1 calc R . . . .
C5 C 0.24489(5) 0.82227(14) 0.65614(7) 0.0342(4) Uani 1 1 d . . . . .
H5 H 0.227635 0.824237 0.688957 0.041 Uiso 1 1 calc R . . . .
C6 C 0.23564(5) 0.90527(14) 0.61038(7) 0.0341(4) Uani 1 1 d . . . . .
H6 H 0.212485 0.963923 0.612776 0.041 Uiso 1 1 calc R . . . .
C7 C 0.25930(5) 0.90544(13) 0.56080(7) 0.0310(3) Uani 1 1 d . . . . .
H7 H 0.252869 0.962417 0.529157 0.037 Uiso 1 1 calc R . . . .
C8 C 0.29239(5) 0.81893(12) 0.56011(6) 0.0240(3) Uani 1 1 d . . . . .
C9 C 0.52202(5) 0.91771(12) 0.41854(7) 0.0251(3) Uani 1 1 d . . . . .
C10 C 0.56379(5) 0.95032(13) 0.45806(7) 0.0321(3) Uani 1 1 d . . . . .
H10 H 0.565641 0.956569 0.501429 0.038 Uiso 1 1 calc R . . . .
C15 C 0.41377(5) 0.56077(12) 0.54538(6) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.39725(5) 0.44674(12) 0.54146(6) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.39560(5) 0.67699(12) 0.45148(6) 0.0266(3) Uani 1 1 d . . . . .
H1A H 0.378851 0.619732 0.421198 0.032 Uiso 1 1 calc R . . . .
H1B H 0.430861 0.666672 0.454518 0.032 Uiso 1 1 calc R . . . .
C24 C 0.47565(6) 0.71568(14) 0.59025(8) 0.0392(4) Uani 1 1 d . . . . .
H24 H 0.452372 0.764881 0.560985 0.047 Uiso 1 1 calc R . . . .
C26 C 0.47336(9) 0.75269(18) 0.65582(11) 0.0678(6) Uani 1 1 d . . . . .
H16D H 0.440360 0.741940 0.662645 0.102 Uiso 1 1 calc GR . . . .
H16E H 0.482420 0.834420 0.661529 0.102 Uiso 1 1 calc GR . . . .
H16F H 0.495840 0.705533 0.685509 0.102 Uiso 1 1 calc GR . . . .
C25 C 0.52585(7) 0.73656(19) 0.57750(10) 0.0595(6) Uani 1 1 d . . . . .
H16A H 0.549629 0.692059 0.606938 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.533627 0.819148 0.582119 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.526729 0.711978 0.535208 0.089 Uiso 1 1 calc GR . . . .
B2 B 0.44853(6) 0.85911(14) 0.37622(7) 0.0234(3) Uani 1 1 d . . . . .
B1 B 0.34874(6) 0.70276(14) 0.53891(7) 0.0239(3) Uani 1 1 d . . . . .
C23 C 0.34983(7) 0.33024(17) 0.45311(9) 0.0515(5) Uani 1 1 d . . . . .
H12A H 0.369602 0.364257 0.425880 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.317079 0.315652 0.429406 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.364409 0.257162 0.470087 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.55767(6) 0.93162(14) 0.32823(8) 0.0344(4) Uani 1 1 d . . . . .
H13 H 0.555470 0.924869 0.284813 0.041 Uiso 1 1 calc R . . . .
C17 C 0.42778(6) 0.36189(13) 0.57273(7) 0.0325(4) Uani 1 1 d . . . . .
H17 H 0.417199 0.283709 0.571194 0.039 Uiso 1 1 calc R . . . .
C18 C 0.47309(6) 0.38984(13) 0.60581(7) 0.0336(4) Uani 1 1 d . . . . .
H18 H 0.493762 0.330699 0.626123 0.040 Uiso 1 1 calc R . . . .
C19 C 0.48856(6) 0.50259(13) 0.60963(7) 0.0323(3) Uani 1 1 d . . . . .
H19 H 0.519876 0.520559 0.632802 0.039 Uiso 1 1 calc R . . . .
C20 C 0.45930(5) 0.59107(13) 0.58024(7) 0.0279(3) Uani 1 1 d . . . . .
C27 C 0.36716(5) 0.81671(13) 0.31224(6) 0.0252(3) Uani 1 1 d . . . . .
C28 C 0.36430(5) 0.72020(13) 0.27327(6) 0.0271(3) Uani 1 1 d . . . . .
C29 C 0.32997(6) 0.72205(15) 0.21813(7) 0.0349(4) Uani 1 1 d . . . . .
H29 H 0.327505 0.657649 0.190908 0.042 Uiso 1 1 calc R . . . .
C30 C 0.29958(6) 0.81516(16) 0.20226(8) 0.0407(4) Uani 1 1 d . . . . .
H30 H 0.276291 0.814334 0.164569 0.049 Uiso 1 1 calc R . . . .
C31 C 0.30291(6) 0.90948(15) 0.24100(8) 0.0402(4) Uani 1 1 d . . . . .
H31 H 0.281815 0.973417 0.229689 0.048 Uiso 1 1 calc R . . . .
C32 C 0.33675(5) 0.91269(13) 0.29657(7) 0.0318(3) Uani 1 1 d . . . . .
C33 C 0.39680(5) 0.61531(13) 0.28790(7) 0.0305(3) Uani 1 1 d . . . . .
H33 H 0.417182 0.626231 0.330175 0.037 Uiso 1 1 calc R . . . .
C34 C 0.43070(6) 0.60554(17) 0.24205(8) 0.0465(4) Uani 1 1 d . . . . .
H22A H 0.411552 0.594183 0.200194 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.452497 0.539500 0.253331 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.449796 0.676659 0.243254 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.36800(7) 0.50341(15) 0.28836(9) 0.0464(4) Uani 1 1 d . . . . .
H22D H 0.346390 0.510744 0.317835 0.070 Uiso 1 1 calc GR . . . .
H22E H 0.390380 0.438812 0.300691 0.070 Uiso 1 1 calc GR . . . .
H22F H 0.348773 0.488915 0.246846 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.34057(6) 1.02056(14) 0.33676(8) 0.0409(4) Uani 1 1 d . . . . .
H36 H 0.364726 1.004163 0.375639 0.049 Uiso 1 1 calc R . . . .
C37 C 0.29292(8) 1.0494(2) 0.35509(14) 0.0825(8) Uani 1 1 d . . . . .
H26D H 0.268857 1.069981 0.318072 0.124 Uiso 1 1 calc GR . . . .
H26E H 0.297556 1.114897 0.383937 0.124 Uiso 1 1 calc GR . . . .
H26F H 0.281546 0.982116 0.375127 0.124 Uiso 1 1 calc GR . . . .
C38 C 0.35969(10) 1.12200(18) 0.30470(11) 0.0754(7) Uani 1 1 d . . . . .
H26A H 0.391227 1.101711 0.295445 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.363258 1.189796 0.331936 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.336890 1.139788 0.266087 0.113 Uiso 1 1 calc GR . . . .
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'
B B 0.0013 0.0007 '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'
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
C8 O2 B1 104.51(11) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.64(15) . . ?
C13 C12 H12 119.2 . . ?
C9 O3 B2 104.57(11) . . ?
C22 C21 H21 107.4 . . ?
C16 C21 H21 107.4 . . ?
C16 C21 C22 111.30(13) . . ?
C16 C21 C23 112.03(13) . . ?
C23 C21 H21 107.4 . . ?
C23 C21 C22 111.13(15) . . ?
C14 O4 B2 104.31(11) . . ?
C21 C22 H12D 109.5 . . ?
C21 C22 H12E 109.5 . . ?
C21 C22 H12F 109.5 . . ?
H12D C22 H12E 109.5 . . ?
H12D C22 H12F 109.5 . . ?
H12E C22 H12F 109.5 . . ?
C3 O1 B1 104.91(11) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.49(15) . . ?
C10 C11 H11 119.3 . . ?
C15 N1 C1 113.09(10) . . ?
B1 N1 C15 119.11(12) . . ?
B1 N1 C1 127.80(12) . . ?
B2 N2 C2 119.69(12) . . ?
B2 N2 C27 122.54(12) . . ?
C27 N2 C2 116.94(11) . . ?
C9 C14 O4 109.59(12) . . ?
C13 C14 O4 128.17(13) . . ?
C13 C14 C9 122.21(14) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
N2 C2 C1 110.14(11) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C4 C3 O1 128.42(13) . . ?
C4 C3 C8 122.02(13) . . ?
C8 C3 O1 109.55(12) . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.50(15) . . ?
C5 C4 H4 121.8 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.25(14) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.77(14) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.8 . . ?
C8 C7 C6 116.31(14) . . ?
C8 C7 H7 121.8 . . ?
C3 C8 O2 109.89(12) . . ?
C7 C8 O2 127.97(13) . . ?
C7 C8 C3 122.13(13) . . ?
C14 C9 O3 109.65(12) . . ?
C10 C9 O3 128.14(13) . . ?
C10 C9 C14 122.20(13) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 C11 116.30(14) . . ?
C9 C10 H10 121.8 . . ?
C16 C15 N1 120.16(13) . . ?
C16 C15 C20 121.85(13) . . ?
C20 C15 N1 117.98(12) . . ?
C15 C16 C21 122.30(13) . . ?
C17 C16 C21 119.70(14) . . ?
C17 C16 C15 117.99(14) . . ?
N1 C1 C2 114.77(11) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 110.53(17) . . ?
C20 C24 H24 107.8 . . ?
C20 C24 C26 109.63(14) . . ?
C20 C24 C25 113.10(15) . . ?
C24 C26 H16D 109.5 . . ?
C24 C26 H16E 109.5 . . ?
C24 C26 H16F 109.5 . . ?
H16D C26 H16E 109.5 . . ?
H16D C26 H16F 109.5 . . ?
H16E C26 H16F 109.5 . . ?
C24 C25 H16A 109.5 . . ?
C24 C25 H16B 109.5 . . ?
C24 C25 H16C 109.5 . . ?
H16A C25 H16B 109.5 . . ?
H16A C25 H16C 109.5 . . ?
H16B C25 H16C 109.5 . . ?
O3 B2 O4 111.84(12) . . ?
N2 B2 O3 122.85(13) . . ?
N2 B2 O4 125.30(13) . . ?
O1 B1 O2 111.12(12) . . ?
N1 B1 O2 126.46(13) . . ?
N1 B1 O1 122.41(13) . . ?
C21 C23 H12A 109.5 . . ?
C21 C23 H12B 109.5 . . ?
C21 C23 H12C 109.5 . . ?
H12A C23 H12B 109.5 . . ?
H12A C23 H12C 109.5 . . ?
H12B C23 H12C 109.5 . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.14(15) . . ?
C14 C13 H13 121.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.85(15) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.36(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.26(15) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C24 122.40(13) . . ?
C19 C20 C15 117.67(14) . . ?
C19 C20 C24 119.79(14) . . ?
C28 C27 N2 120.66(12) . . ?
C28 C27 C32 121.48(13) . . ?
C32 C27 N2 117.85(13) . . ?
C27 C28 C33 123.31(13) . . ?
C29 C28 C27 117.85(14) . . ?
C29 C28 C33 118.83(14) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.44(15) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.00(15) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.06(15) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C36 122.48(13) . . ?
C31 C32 C27 118.17(15) . . ?
C31 C32 C36 119.32(14) . . ?
C28 C33 H33 107.9 . . ?
C28 C33 C34 110.51(13) . . ?
C28 C33 C35 112.29(13) . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C35 C33 C34 110.22(14) . . ?
C33 C34 H22A 109.5 . . ?
C33 C34 H22B 109.5 . . ?
C33 C34 H22C 109.5 . . ?
H22A C34 H22B 109.5 . . ?
H22A C34 H22C 109.5 . . ?
H22B C34 H22C 109.5 . . ?
C33 C35 H22D 109.5 . . ?
C33 C35 H22E 109.5 . . ?
C33 C35 H22F 109.5 . . ?
H22D C35 H22E 109.5 . . ?
H22D C35 H22F 109.5 . . ?
H22E C35 H22F 109.5 . . ?
C32 C36 H36 107.5 . . ?
C32 C36 C38 110.54(16) . . ?
C37 C36 C32 111.91(15) . . ?
C37 C36 H36 107.5 . . ?
C37 C36 C38 111.71(19) . . ?
C38 C36 H36 107.5 . . ?
C36 C37 H26D 109.5 . . ?
C36 C37 H26E 109.5 . . ?
C36 C37 H26F 109.5 . . ?
H26D C37 H26E 109.5 . . ?
H26D C37 H26F 109.5 . . ?
H26E C37 H26F 109.5 . . ?
C36 C38 H26A 109.5 . . ?
C36 C38 H26B 109.5 . . ?
C36 C38 H26C 109.5 . . ?
H26A C38 H26B 109.5 . . ?
H26A C38 H26C 109.5 . . ?
H26B C38 H26C 109.5 . . ?
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 C8 1.3827(16) . ?
O2 B1 1.4005(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(2) . ?
C12 C13 1.395(2) . ?
O3 C9 1.3872(16) . ?
O3 B2 1.3955(19) . ?
C21 H21 1.0000 . ?
C21 C22 1.526(2) . ?
C21 C16 1.515(2) . ?
C21 C23 1.523(2) . ?
O4 C14 1.3919(17) . ?
O4 B2 1.3976(18) . ?
C22 H12D 0.9800 . ?
C22 H12E 0.9800 . ?
C22 H12F 0.9800 . ?
O1 C3 1.3788(16) . ?
O1 B1 1.4003(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.396(2) . ?
N1 C15 1.4482(17) . ?
N1 C1 1.4698(17) . ?
N1 B1 1.3858(19) . ?
N2 C2 1.4753(17) . ?
N2 B2 1.393(2) . ?
N2 C27 1.4445(18) . ?
C14 C9 1.380(2) . ?
C14 C13 1.373(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(2) . ?
C3 C4 1.371(2) . ?
C3 C8 1.378(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(2) . ?
C9 C10 1.369(2) . ?
C10 H10 0.9500 . ?
C15 C16 1.395(2) . ?
C15 C20 1.402(2) . ?
C16 C17 1.393(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 H24 1.0000 . ?
C24 C26 1.522(3) . ?
C24 C25 1.517(2) . ?
C24 C20 1.515(2) . ?
C26 H16D 0.9800 . ?
C26 H16E 0.9800 . ?
C26 H16F 0.9800 . ?
C25 H16A 0.9800 . ?
C25 H16B 0.9800 . ?
C25 H16C 0.9800 . ?
C23 H12A 0.9800 . ?
C23 H12B 0.9800 . ?
C23 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C27 C28 1.400(2) . ?
C27 C32 1.402(2) . ?
C28 C29 1.394(2) . ?
C28 C33 1.515(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(2) . ?
C32 C36 1.521(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.529(2) . ?
C33 C35 1.528(2) . ?
C34 H22A 0.9800 . ?
C34 H22B 0.9800 . ?
C34 H22C 0.9800 . ?
C35 H22D 0.9800 . ?
C35 H22E 0.9800 . ?
C35 H22F 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.516(3) . ?
C36 C38 1.522(3) . ?
C37 H26D 0.9800 . ?
C37 H26E 0.9800 . ?
C37 H26F 0.9800 . ?
C38 H26A 0.9800 . ?
C38 H26B 0.9800 . ?
C38 H26C 0.9800 . ?
