# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2124951'
loop_
_audit_author_name
_audit_author_address
yangyue 'jilin university'
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 B2 N4 O4'
_chemical_formula_sum            'C58 H48 B2 N4 O4'
_chemical_formula_weight         886.62
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1907(3)
_cell_length_b                   13.7025(5)
_cell_length_c                   33.1501(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4629.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.582
_cell_measurement_theta_min      2.666
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            108255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.251
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                8624
_reflns_number_total             10010
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 3413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.077
_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)+(0.0439P)²+2.4878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.0539(2) 0.59093(15) 0.56418(7) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.8149(2) 0.58725(15) 0.57569(6) 0.0266(4) Uani 1 1 d . . . . .
O3 O 0.6728(2) 0.13676(15) 0.63452(7) 0.0287(5) Uani 1 1 d . . . . .
O4 O 0.61430(19) 0.30199(16) 0.65768(6) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.9645(2) 0.47041(19) 0.61054(8) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.9160(2) 0.45870(18) 0.53710(8) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.7319(2) 0.27516(18) 0.59304(8) 0.0271(5) Uani 1 1 d . . . . .
N4 N 0.8421(2) 0.25049(19) 0.65961(8) 0.0276(5) Uani 1 1 d . . . . .
C1 C 1.0565(3) 0.5011(2) 0.63683(10) 0.0286(6) Uani 1 1 d . . . . .
H1 H 1.1028 0.5600 0.6318 0.034 Uiso 1 1 calc R . . . .
C2 C 1.0837(3) 0.4472(2) 0.67114(10) 0.0301(7) Uani 1 1 d . . . . .
H2 H 1.1511 0.4680 0.6890 0.036 Uiso 1 1 calc R . . . .
C3 C 1.0143(3) 0.3642(2) 0.67955(9) 0.0284(6) Uani 1 1 d . . . . .
H3 H 1.0338 0.3279 0.7032 0.034 Uiso 1 1 calc R . . . .
C4 C 0.9140(3) 0.3318(2) 0.65340(9) 0.0263(6) Uani 1 1 d . . . . .
C5 C 0.8936(3) 0.3876(2) 0.61749(9) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.8125(3) 0.3517(2) 0.58472(9) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.8303(3) 0.3842(2) 0.54424(9) 0.0265(6) Uani 1 1 d . . . . .
C8 C 0.7607(3) 0.3346(2) 0.51384(10) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.7707 0.3534 0.4864 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6780(3) 0.2589(2) 0.52388(10) 0.0342(7) Uani 1 1 d . . . . .
H9 H 0.6303 0.2261 0.5033 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6640(3) 0.2303(2) 0.56332(10) 0.0311(7) Uani 1 1 d . . . . .
H10 H 0.6059 0.1784 0.5698 0.037 Uiso 1 1 calc R . . . .
C11 C 1.0476(3) 0.6832(2) 0.54849(9) 0.0275(6) Uani 1 1 d . . . . .
C12 C 1.1278(3) 0.7037(3) 0.51480(10) 0.0328(7) Uani 1 1 d . . . . .
H12 H 1.1863 0.6553 0.5050 0.039 Uiso 1 1 calc R . . . .
C13 C 1.1221(3) 0.7922(3) 0.49623(10) 0.0353(7) Uani 1 1 d . . . . .
H13 H 1.1775 0.8053 0.4738 0.042 Uiso 1 1 calc R . . . .
C14 C 1.0340(3) 0.8650(2) 0.51013(10) 0.0325(7) Uani 1 1 d . . . . .
C15 C 1.0199(4) 0.9554(3) 0.48969(11) 0.0397(8) Uani 1 1 d . . . . .
H15 H 1.0729 0.9687 0.4668 0.048 Uiso 1 1 calc R . . . .
C16 C 0.9316(4) 1.0235(3) 0.50242(11) 0.0410(8) Uani 1 1 d . . . . .
H16 H 0.9227 1.0834 0.4882 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8534(3) 1.0051(2) 0.53672(11) 0.0365(8) Uani 1 1 d . . . . .
H17 H 0.7916 1.0526 0.5454 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8657(3) 0.9196(2) 0.55768(10) 0.0313(7) Uani 1 1 d . . . . .
H18 H 0.8127 0.9086 0.5808 0.038 Uiso 1 1 calc R . . . .
C19 C 0.9572(3) 0.8467(2) 0.54526(9) 0.0282(6) Uani 1 1 d . . . . .
C20 C 0.9703(3) 0.7550(2) 0.56588(9) 0.0263(6) Uani 1 1 d . . . . .
C21 C 0.8980(3) 0.7348(2) 0.60409(9) 0.0256(6) Uani 1 1 d . . . . .
C22 C 0.9136(3) 0.7944(2) 0.63947(9) 0.0261(6) Uani 1 1 d . . . . .
C23 C 1.0106(3) 0.8685(2) 0.64191(10) 0.0309(7) Uani 1 1 d . . . . .
H23 H 1.0640 0.8820 0.6191 0.037 Uiso 1 1 calc R . . . .
C24 C 1.0285(3) 0.9212(2) 0.67672(10) 0.0340(7) Uani 1 1 d . . . . .
H24 H 1.0937 0.9706 0.6778 0.041 Uiso 1 1 calc R . . . .
C25 C 0.9498(3) 0.9018(2) 0.71104(10) 0.0331(7) Uani 1 1 d . . . . .
H25 H 0.9626 0.9382 0.7351 0.040 Uiso 1 1 calc R . . . .
C26 C 0.8561(3) 0.8312(2) 0.70964(10) 0.0308(7) Uani 1 1 d . . . . .
H26 H 0.8039 0.8189 0.7329 0.037 Uiso 1 1 calc R . . . .
C27 C 0.8347(3) 0.7754(2) 0.67396(10) 0.0294(7) Uani 1 1 d . . . . .
C28 C 0.7402(3) 0.6997(2) 0.67261(10) 0.0310(7) Uani 1 1 d . . . . .
H28 H 0.6811 0.6911 0.6945 0.037 Uiso 1 1 calc R . . . .
C29 C 0.7335(3) 0.6389(2) 0.63991(10) 0.0300(6) Uani 1 1 d . . . . .
H29 H 0.6730 0.5861 0.6397 0.036 Uiso 1 1 calc R . . . .
C30 C 0.8169(3) 0.6548(2) 0.60645(9) 0.0263(6) Uani 1 1 d . . . . .
C31 C 0.5883(3) 0.0938(2) 0.66136(10) 0.0287(6) Uani 1 1 d . . . . .
C32 C 0.6312(3) 0.0066(2) 0.67977(11) 0.0324(7) Uani 1 1 d . . . . .
H32 H 0.7132 -0.0212 0.6723 0.039 Uiso 1 1 calc R . . . .
C33 C 0.5552(3) -0.0380(2) 0.70820(11) 0.0361(7) Uani 1 1 d . . . . .
H33 H 0.5839 -0.0975 0.7200 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4344(3) 0.0034(2) 0.72035(10) 0.0332(7) Uani 1 1 d . . . . .
C35 C 0.3598(3) -0.0376(3) 0.75231(11) 0.0383(8) Uani 1 1 d . . . . .
H35 H 0.3912 -0.0940 0.7659 0.046 Uiso 1 1 calc R . . . .
C36 C 0.2436(3) 0.0031(3) 0.76373(11) 0.0373(8) Uani 1 1 d . . . . .
H36 H 0.1944 -0.0252 0.7851 0.045 Uiso 1 1 calc R . . . .
C37 C 0.1961(3) 0.0871(3) 0.74394(10) 0.0338(7) Uani 1 1 d . . . . .
H37 H 0.1149 0.1149 0.7520 0.041 Uiso 1 1 calc R . . . .
C38 C 0.2659(3) 0.1292(2) 0.71316(10) 0.0309(7) Uani 1 1 d . . . . .
H38 H 0.2327 0.1861 0.7004 0.037 Uiso 1 1 calc R . . . .
C39 C 0.3876(3) 0.0888(2) 0.70004(10) 0.0288(6) Uani 1 1 d . . . . .
C40 C 0.4647(3) 0.1316(2) 0.66855(9) 0.0276(6) Uani 1 1 d . . . . .
C41 C 0.4166(3) 0.2150(2) 0.64394(9) 0.0269(6) Uani 1 1 d . . . . .
C42 C 0.2969(3) 0.2088(2) 0.62103(9) 0.0273(6) Uani 1 1 d . . . . .
C43 C 0.2226(3) 0.1212(2) 0.61811(10) 0.0304(7) Uani 1 1 d . . . . .
H43 H 0.2512 0.0645 0.6321 0.036 Uiso 1 1 calc R . . . .
C44 C 0.1101(3) 0.1175(2) 0.59541(10) 0.0317(7) Uani 1 1 d . . . . .
H44 H 0.0616 0.0584 0.5939 0.038 Uiso 1 1 calc R . . . .
C45 C 0.0662(3) 0.2004(3) 0.57436(10) 0.0329(7) Uani 1 1 d . . . . .
H45 H -0.0125 0.1978 0.5590 0.039 Uiso 1 1 calc R . . . .
C46 C 0.1373(3) 0.2848(2) 0.57612(10) 0.0307(7) Uani 1 1 d . . . . .
H46 H 0.1071 0.3405 0.5618 0.037 Uiso 1 1 calc R . . . .
C47 C 0.2539(3) 0.2915(2) 0.59850(9) 0.0292(6) Uani 1 1 d . . . . .
C48 C 0.3309(3) 0.3781(2) 0.59901(10) 0.0307(7) Uani 1 1 d . . . . .
H48 H 0.3002 0.4346 0.5854 0.037 Uiso 1 1 calc R . . . .
C49 C 0.4479(3) 0.3812(2) 0.61874(10) 0.0304(7) Uani 1 1 d . . . . .
H49 H 0.5000 0.4387 0.6179 0.036 Uiso 1 1 calc R . . . .
C50 C 0.4919(3) 0.2982(2) 0.64053(9) 0.0283(6) Uani 1 1 d . . . . .
C51 C 0.9652(3) 0.4752(2) 0.49599(9) 0.0290(6) Uani 1 1 d . . . . .
H51A H 0.9664 0.4118 0.4817 0.035 Uiso 1 1 calc R . . . .
H51B H 1.0571 0.4982 0.4979 0.035 Uiso 1 1 calc R . . . .
C52 C 0.8887(3) 0.5477(2) 0.47047(10) 0.0316(7) Uani 1 1 d . . . . .
H52A H 0.8824 0.6106 0.4850 0.038 Uiso 1 1 calc R . . . .
H52B H 0.7986 0.5229 0.4661 0.038 Uiso 1 1 calc R . . . .
C53 C 0.9550(4) 0.5637(3) 0.42979(11) 0.0413(8) Uani 1 1 d . . . . .
H53A H 1.0472 0.5836 0.4344 0.050 Uiso 1 1 calc R . . . .
H53B H 0.9561 0.5012 0.4148 0.050 Uiso 1 1 calc R . . . .
C54 C 0.8874(5) 0.6406(4) 0.40423(14) 0.0602(12) Uani 1 1 d . . . . .
H54A H 0.9303 0.6444 0.3778 0.090 Uiso 1 1 calc GR . . . .
H54B H 0.8934 0.7041 0.4177 0.090 Uiso 1 1 calc GR . . . .
H54C H 0.7950 0.6230 0.4006 0.090 Uiso 1 1 calc GR . . . .
C55 C 0.8681(3) 0.1882(2) 0.69502(9) 0.0291(6) Uani 1 1 d . . . . .
H55A H 0.9634 0.1888 0.7009 0.035 Uiso 1 1 calc R . . . .
H55B H 0.8426 0.1202 0.6887 0.035 Uiso 1 1 calc R . . . .
C56 C 0.7933(3) 0.2222(2) 0.73241(10) 0.0335(7) Uani 1 1 d . . . . .
H56A H 0.8257 0.2877 0.7402 0.040 Uiso 1 1 calc R . . . .
H56B H 0.6992 0.2287 0.7255 0.040 Uiso 1 1 calc R . . . .
C57 C 0.8065(4) 0.1541(3) 0.76824(11) 0.0412(8) Uani 1 1 d . . . . .
H57A H 0.8989 0.1539 0.7775 0.049 Uiso 1 1 calc R . . . .
H57B H 0.7839 0.0869 0.7597 0.049 Uiso 1 1 calc R . . . .
C58 C 0.7181(4) 0.1840(4) 0.80310(12) 0.0562(11) Uani 1 1 d . . . . .
H58A H 0.6265 0.1844 0.7941 0.084 Uiso 1 1 calc GR . . . .
H58B H 0.7425 0.2495 0.8123 0.084 Uiso 1 1 calc GR . . . .
H58C H 0.7282 0.1375 0.8253 0.084 Uiso 1 1 calc GR . . . .
B1 B 0.9372(3) 0.5330(3) 0.57008(11) 0.0262(7) Uani 1 1 d . . . . .
B2 B 0.7112(3) 0.2383(3) 0.63842(11) 0.0282(7) 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 C11 1.369(4) . ?
O1 B1 1.444(4) . ?
O2 C30 1.378(4) . ?
O2 B1 1.462(4) . ?
O3 C31 1.371(4) . ?
O3 B2 1.451(4) . ?
O4 C50 1.371(4) . ?
O4 B2 1.464(4) . ?
N1 C1 1.347(4) . ?
N1 C5 1.365(4) . ?
N1 B1 1.616(4) . ?
N2 C7 1.364(4) . ?
N2 C51 1.470(4) . ?
N2 B1 1.509(4) . ?
N3 C6 1.360(4) . ?
N3 C10 1.352(4) . ?
N3 B2 1.601(4) . ?
N4 C4 1.350(4) . ?
N4 C55 1.475(4) . ?
N4 B2 1.517(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(4) . ?
C4 C5 1.429(4) . ?
C5 C6 1.451(4) . ?
C6 C7 1.425(4) . ?
C7 C8 1.407(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(4) . ?
C11 C20 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(5) . ?
C14 C15 1.420(5) . ?
C14 C19 1.426(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.412(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.427(5) . ?
C19 C20 1.436(4) . ?
C20 C21 1.492(4) . ?
C21 C22 1.438(4) . ?
C21 C30 1.374(4) . ?
C22 C23 1.420(4) . ?
C22 C27 1.422(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.417(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.425(4) . ?
C27 C28 1.416(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.414(4) . ?
C31 C32 1.412(4) . ?
C31 C40 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.414(5) . ?
C34 C35 1.420(5) . ?
C34 C39 1.433(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.425(4) . ?
C39 C40 1.432(4) . ?
C40 C41 1.488(4) . ?
C41 C42 1.440(4) . ?
C41 C50 1.379(4) . ?
C42 C43 1.422(4) . ?
C42 C47 1.426(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.407(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(4) . ?
C47 C48 1.423(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.420(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.519(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.517(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.528(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.517(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
C11 O1 B1 121.4(2) . . ?
C30 O2 B1 115.1(2) . . ?
C31 O3 B2 121.5(2) . . ?
C50 O4 B2 114.2(2) . . ?
C1 N1 C5 121.2(3) . . ?
C1 N1 B1 119.4(3) . . ?
C5 N1 B1 119.3(2) . . ?
C7 N2 C51 119.6(3) . . ?
C7 N2 B1 118.1(3) . . ?
C51 N2 B1 121.3(3) . . ?
C6 N3 B2 120.9(2) . . ?
C10 N3 C6 120.8(3) . . ?
C10 N3 B2 118.3(3) . . ?
C4 N4 C55 120.1(3) . . ?
C4 N4 B2 119.8(3) . . ?
C55 N4 B2 117.6(3) . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.3(3) . . ?
C2 C1 H1 119.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
N4 C4 C3 124.0(3) . . ?
N4 C4 C5 119.3(3) . . ?
C3 C4 C5 116.7(3) . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C6 117.2(3) . . ?
C4 C5 C6 121.7(3) . . ?
N3 C6 C5 117.0(3) . . ?
N3 C6 C7 120.6(3) . . ?
C7 C6 C5 121.8(3) . . ?
N2 C7 C6 118.6(3) . . ?
N2 C7 C8 124.0(3) . . ?
C8 C7 C6 117.3(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
N3 C10 C9 120.8(3) . . ?
N3 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O1 C11 C12 117.2(3) . . ?
O1 C11 C20 121.6(3) . . ?
C20 C11 C12 121.1(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 C19 119.3(3) . . ?
C15 C14 C19 119.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 118.1(3) . . ?
C14 C19 C20 119.5(3) . . ?
C18 C19 C20 122.4(3) . . ?
C11 C20 C19 118.4(3) . . ?
C11 C20 C21 120.1(3) . . ?
C19 C20 C21 121.4(3) . . ?
C22 C21 C20 122.2(3) . . ?
C30 C21 C20 119.6(3) . . ?
C30 C21 C22 118.2(3) . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 C27 118.6(3) . . ?
C27 C22 C21 119.3(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 118.9(3) . . ?
C28 C27 C22 119.5(3) . . ?
C28 C27 C26 121.5(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
O2 C30 C29 117.9(3) . . ?
C21 C30 O2 120.2(3) . . ?
C21 C30 C29 122.0(3) . . ?
O3 C31 C32 116.7(3) . . ?
O3 C31 C40 121.6(3) . . ?
C40 C31 C32 121.6(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 121.4(3) . . ?
C33 C34 C39 118.9(3) . . ?
C35 C34 C39 119.7(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C34 117.6(3) . . ?
C38 C39 C40 122.8(3) . . ?
C40 C39 C34 119.6(3) . . ?
C31 C40 C39 118.2(3) . . ?
C31 C40 C41 119.6(3) . . ?
C39 C40 C41 122.2(3) . . ?
C42 C41 C40 121.5(3) . . ?
C50 C41 C40 119.8(3) . . ?
C50 C41 C42 118.5(3) . . ?
C43 C42 C41 122.5(3) . . ?
C43 C42 C47 118.1(3) . . ?
C47 C42 C41 119.3(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C42 119.0(3) . . ?
C46 C47 C48 121.8(3) . . ?
C48 C47 C42 119.2(3) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
O4 C50 C41 120.2(3) . . ?
O4 C50 C49 117.9(3) . . ?
C41 C50 C49 121.9(3) . . ?
N2 C51 H51A 108.2 . . ?
N2 C51 H51B 108.2 . . ?
N2 C51 C52 116.2(3) . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C51 C52 C53 111.1(3) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 113.1(3) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N4 C55 H55A 109.1 . . ?
N4 C55 H55B 109.1 . . ?
N4 C55 C56 112.3(3) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 113.8(3) . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
C56 C57 C58 112.1(3) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 B1 O2 116.1(3) . . ?
O1 B1 N1 105.2(2) . . ?
O1 B1 N2 113.0(3) . . ?
O2 B1 N1 108.1(2) . . ?
O2 B1 N2 108.3(2) . . ?
N2 B1 N1 105.5(2) . . ?
O3 B2 O4 115.4(3) . . ?
O3 B2 N3 104.7(3) . . ?
O3 B2 N4 112.6(3) . . ?
O4 B2 N3 108.1(2) . . ?
O4 B2 N4 109.0(3) . . ?
N4 B2 N3 106.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2124961'
loop_
_audit_author_name
_audit_author_address
'yue yang'
;Jilin University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 B2 N4 O4'
_chemical_formula_sum            'C58 H48 B2 N4 O4'
_chemical_formula_weight         886.62
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1845(4)
_cell_length_b                   13.6915(5)
_cell_length_c                   33.1377(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4620.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      79.954
_cell_measurement_theta_min      4.189
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            133951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.065
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                9806
_reflns_number_total             10035
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 4257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.052
_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)+(0.0329P)²+0.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.81457(11) 0.41267(8) 0.57568(3) 0.0187(2) Uani 1 1 d . . . . .
O2 O 1.05371(11) 0.40900(8) 0.56418(3) 0.0203(2) Uani 1 1 d . . . . .
O3 O 0.67275(11) 0.86338(8) 0.63452(3) 0.0210(2) Uani 1 1 d . . . . .
O4 O 0.61418(11) 0.69815(8) 0.65772(3) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.96420(13) 0.52945(9) 0.61061(4) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.73172(13) 0.72486(9) 0.59294(4) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.91566(13) 0.54136(9) 0.53704(4) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.84187(13) 0.74962(10) 0.65959(4) 0.0195(3) Uani 1 1 d . . . . .
C1 C 1.05627(16) 0.49908(12) 0.63679(5) 0.0210(3) Uani 1 1 d . . . . .
H1 H 1.099(2) 0.4402(15) 0.6298(6) 0.027(5) Uiso 1 1 d . . . . .
C2 C 1.08394(16) 0.55275(12) 0.67118(5) 0.0229(3) Uani 1 1 d . . . . .
H2 H 1.151(2) 0.5299(16) 0.6899(7) 0.030(5) Uiso 1 1 d . . . . .
C3 C 1.01429(15) 0.63611(12) 0.67947(4) 0.0205(3) Uani 1 1 d . . . . .
H3 H 1.0325(19) 0.6716(14) 0.7039(6) 0.021(5) Uiso 1 1 d . . . . .
C4 C 0.91398(15) 0.66823(11) 0.65327(4) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.89377(14) 0.61241(11) 0.61737(4) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.81260(15) 0.64850(11) 0.58478(4) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.83009(15) 0.61541(11) 0.54421(5) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.76037(17) 0.66522(12) 0.51376(5) 0.0227(3) Uani 1 1 d . . . . .
H8 H 0.772(2) 0.6452(15) 0.4850(6) 0.023(5) Uiso 1 1 d . . . . .
C9 C 0.67744(18) 0.74098(12) 0.52382(5) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.627(2) 0.7729(15) 0.5036(6) 0.025(5) Uiso 1 1 d . . . . .
C10 C 0.66364(17) 0.76965(12) 0.56344(5) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.607(2) 0.8215(15) 0.5720(6) 0.024(5) Uiso 1 1 d . . . . .
C11 C 0.81650(15) 0.34573(11) 0.60640(4) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.73334(16) 0.36113(12) 0.63993(5) 0.0223(3) Uani 1 1 d . . . . .
H12 H 0.673(2) 0.4188(16) 0.6392(6) 0.029(5) Uiso 1 1 d . . . . .
C13 C 0.73967(16) 0.30041(12) 0.67253(5) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.681(2) 0.3118(15) 0.6967(6) 0.030(5) Uiso 1 1 d . . . . .
C14 C 0.83470(16) 0.22437(11) 0.67404(5) 0.0211(3) Uani 1 1 d . . . . .
C15 C 0.85578(17) 0.16875(12) 0.70969(5) 0.0239(3) Uani 1 1 d . . . . .
H15 H 0.802(2) 0.1846(16) 0.7332(7) 0.032(5) Uiso 1 1 d . . . . .
C16 C 0.95002(18) 0.09807(12) 0.71111(5) 0.0257(3) Uani 1 1 d . . . . .
H16 H 0.962(2) 0.0619(15) 0.7355(6) 0.029(5) Uiso 1 1 d . . . . .
C17 C 1.02857(18) 0.07904(13) 0.67680(5) 0.0262(3) Uani 1 1 d . . . . .
H17 H 1.095(2) 0.0303(16) 0.6780(6) 0.031(5) Uiso 1 1 d . . . . .
C18 C 1.01040(16) 0.13126(12) 0.64197(5) 0.0232(3) Uani 1 1 d . . . . .
H18 H 1.064(2) 0.1208(16) 0.6183(7) 0.033(6) Uiso 1 1 d . . . . .
C19 C 0.91346(15) 0.20564(11) 0.63938(5) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.89768(15) 0.26510(11) 0.60405(5) 0.0180(3) Uani 1 1 d . . . . .
C21 C 0.96986(15) 0.24514(11) 0.56581(4) 0.0192(3) Uani 1 1 d . . . . .
C22 C 0.95686(16) 0.15318(11) 0.54531(4) 0.0206(3) Uani 1 1 d . . . . .
C23 C 0.86547(17) 0.08053(12) 0.55770(5) 0.0235(3) Uani 1 1 d . . . . .
H23 H 0.810(2) 0.0923(15) 0.5815(6) 0.026(5) Uiso 1 1 d . . . . .
C24 C 0.85309(18) -0.00540(13) 0.53664(5) 0.0285(4) Uani 1 1 d . . . . .
H24 H 0.789(2) -0.0544(16) 0.5458(7) 0.032(6) Uiso 1 1 d . . . . .
C25 C 0.9313(2) -0.02413(13) 0.50244(6) 0.0332(4) Uani 1 1 d . . . . .
H25 H 0.922(2) -0.0873(16) 0.4872(7) 0.033(6) Uiso 1 1 d . . . . .
C26 C 1.0195(2) 0.04428(14) 0.48957(5) 0.0311(4) Uani 1 1 d . . . . .
H26 H 1.075(2) 0.0354(18) 0.4656(7) 0.041(6) Uiso 1 1 d . . . . .
C27 C 1.03383(17) 0.13486(13) 0.51009(5) 0.0254(3) Uani 1 1 d . . . . .
C28 C 1.12180(18) 0.20763(13) 0.49616(5) 0.0276(4) Uani 1 1 d . . . . .
H28 H 1.175(2) 0.1918(16) 0.4717(7) 0.033(5) Uiso 1 1 d . . . . .
C29 C 1.12765(17) 0.29646(13) 0.51462(5) 0.0249(3) Uani 1 1 d . . . . .
H29 H 1.185(2) 0.3473(16) 0.5049(6) 0.029(5) Uiso 1 1 d . . . . .
C30 C 1.04700(16) 0.31656(11) 0.54859(5) 0.0198(3) Uani 1 1 d . . . . .
C31 C 0.96535(16) 0.52492(12) 0.49604(5) 0.0207(3) Uani 1 1 d . . . . .
H31A H 1.0545(19) 0.5010(13) 0.4985(5) 0.015(4) Uiso 1 1 d . . . . .
H31B H 0.967(2) 0.5897(16) 0.4825(6) 0.027(5) Uiso 1 1 d . . . . .
C32 C 0.88842(17) 0.45206(12) 0.47061(5) 0.0232(3) Uani 1 1 d . . . . .
H32A H 0.884(2) 0.3899(15) 0.4853(6) 0.022(5) Uiso 1 1 d . . . . .
H32B H 0.800(2) 0.4757(16) 0.4670(6) 0.031(5) Uiso 1 1 d . . . . .
C33 C 0.9551(2) 0.43616(16) 0.42986(5) 0.0334(4) Uani 1 1 d . . . . .
H33A H 1.050(3) 0.4178(18) 0.4341(7) 0.045(7) Uiso 1 1 d . . . . .
H33B H 0.956(3) 0.5014(19) 0.4153(8) 0.046(7) Uiso 1 1 d . . . . .
C34 C 0.8870(3) 0.3591(2) 0.40433(7) 0.0534(6) Uani 1 1 d . . . . .
H34A H 0.892637 0.295656 0.417907 0.080 Uiso 1 1 calc R U . . .
H34B H 0.929967 0.355011 0.377917 0.080 Uiso 1 1 calc R U . . .
H34C H 0.794610 0.376970 0.400706 0.080 Uiso 1 1 calc R U . . .
C35 C 0.58850(16) 0.90622(11) 0.66127(5) 0.0206(3) Uani 1 1 d . . . . .
C36 C 0.63119(17) 0.99399(12) 0.67961(5) 0.0258(3) Uani 1 1 d . . . . .
H36 H 0.719(2) 1.0220(17) 0.6708(7) 0.036(6) Uiso 1 1 d . . . . .
C37 C 0.55545(18) 1.03821(13) 0.70814(6) 0.0283(4) Uani 1 1 d . . . . .
H37 H 0.586(2) 1.0994(17) 0.7207(7) 0.036(6) Uiso 1 1 d . . . . .
C38 C 0.43407(17) 0.99690(12) 0.72026(5) 0.0251(3) Uani 1 1 d . . . . .
C39 C 0.35976(18) 1.03770(14) 0.75227(6) 0.0291(4) Uani 1 1 d . . . . .
H39 H 0.396(2) 1.0975(17) 0.7664(7) 0.037(6) Uiso 1 1 d . . . . .
C40 C 0.24355(18) 0.99701(14) 0.76388(5) 0.0289(4) Uani 1 1 d . . . . .
H40 H 0.196(2) 1.0254(18) 0.7876(7) 0.043(6) Uiso 1 1 d . . . . .
C41 C 0.19619(17) 0.91294(13) 0.74394(5) 0.0265(3) Uani 1 1 d . . . . .
H41 H 0.112(2) 0.8821(16) 0.7532(7) 0.033(6) Uiso 1 1 d . . . . .
C42 C 0.26570(16) 0.87115(12) 0.71301(5) 0.0236(3) Uani 1 1 d . . . . .
H42 H 0.234(2) 0.8111(15) 0.6994(6) 0.023(5) Uiso 1 1 d . . . . .
C43 C 0.38750(16) 0.91154(12) 0.70002(5) 0.0216(3) Uani 1 1 d . . . . .
C44 C 0.46461(15) 0.86868(11) 0.66854(5) 0.0203(3) Uani 1 1 d . . . . .
C45 C 0.41628(15) 0.78504(11) 0.64387(5) 0.0195(3) Uani 1 1 d . . . . .
C46 C 0.29665(15) 0.79132(12) 0.62101(5) 0.0201(3) Uani 1 1 d . . . . .
C47 C 0.22240(16) 0.87894(12) 0.61814(5) 0.0229(3) Uani 1 1 d . . . . .
H47 H 0.254(2) 0.9374(14) 0.6319(6) 0.023(5) Uiso 1 1 d . . . . .
C48 C 0.11019(16) 0.88314(12) 0.59538(5) 0.0239(3) Uani 1 1 d . . . . .
H48 H 0.061(2) 0.9430(16) 0.5938(7) 0.033(6) Uiso 1 1 d . . . . .
C49 C 0.06587(16) 0.79982(13) 0.57437(5) 0.0242(3) Uani 1 1 d . . . . .
H49 H -0.015(2) 0.8052(18) 0.5577(7) 0.038(6) Uiso 1 1 d . . . . .
C50 C 0.13664(16) 0.71505(12) 0.57608(5) 0.0226(3) Uani 1 1 d . . . . .
H50 H 0.108(2) 0.6549(15) 0.5608(6) 0.023(5) Uiso 1 1 d . . . . .
C51 C 0.25383(16) 0.70832(11) 0.59857(5) 0.0211(3) Uani 1 1 d . . . . .
C52 C 0.33043(16) 0.62180(12) 0.59891(5) 0.0228(3) Uani 1 1 d . . . . .
H52 H 0.300(2) 0.5644(15) 0.5841(6) 0.026(5) Uiso 1 1 d . . . . .
C53 C 0.44802(16) 0.61891(12) 0.61886(5) 0.0223(3) Uani 1 1 d . . . . .
H53 H 0.503(2) 0.5607(16) 0.6192(6) 0.028(5) Uiso 1 1 d . . . . .
C54 C 0.49170(15) 0.70184(12) 0.64055(5) 0.0200(3) Uani 1 1 d . . . . .
C55 C 0.86849(16) 0.81165(12) 0.69500(5) 0.0219(3) Uani 1 1 d . . . . .
H55A H 0.965(2) 0.8142(14) 0.7004(6) 0.021(5) Uiso 1 1 d . . . . .
H55B H 0.840(2) 0.8798(16) 0.6876(6) 0.029(5) Uiso 1 1 d . . . . .
C56 C 0.79332(18) 0.77757(13) 0.73237(5) 0.0254(3) Uani 1 1 d . . . . .
H56A H 0.824(2) 0.7114(16) 0.7398(6) 0.027(5) Uiso 1 1 d . . . . .
H56B H 0.698(2) 0.7769(16) 0.7241(7) 0.036(6) Uiso 1 1 d . . . . .
C57 C 0.8070(2) 0.84635(16) 0.76834(5) 0.0333(4) Uani 1 1 d . . . . .
H57A H 0.903(3) 0.846(2) 0.7772(8) 0.060(8) Uiso 1 1 d . . . . .
H57B H 0.780(3) 0.915(2) 0.7581(8) 0.050(7) Uiso 1 1 d . . . . .
C58 C 0.7186(3) 0.8160(2) 0.80319(7) 0.0477(6) Uani 1 1 d . . . . .
H58A H 0.721(3) 0.860(2) 0.8270(9) 0.065(8) Uiso 1 1 d . . . . .
H58B H 0.627(3) 0.814(2) 0.7948(9) 0.060(8) Uiso 1 1 d . . . . .
H58C H 0.734(3) 0.746(3) 0.8121(10) 0.078(10) Uiso 1 1 d . . . . .
B1 B 0.93684(17) 0.46666(13) 0.57007(5) 0.0190(3) Uani 1 1 d . . . . .
B2 B 0.71117(17) 0.76185(13) 0.63854(5) 0.0195(3) 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 C11 1.3699(18) . ?
O1 B1 1.460(2) . ?
O2 C30 1.3688(18) . ?
O2 B1 1.442(2) . ?
O3 C35 1.3662(19) . ?
O3 B2 1.450(2) . ?
O4 C54 1.3720(19) . ?
O4 B2 1.463(2) . ?
N1 C1 1.344(2) . ?
N1 C5 1.362(2) . ?
N1 B1 1.619(2) . ?
N2 C6 1.358(2) . ?
N2 C10 1.346(2) . ?
N2 B2 1.608(2) . ?
N3 C7 1.358(2) . ?
N3 C31 1.4673(19) . ?
N3 B1 1.513(2) . ?
N4 C4 1.351(2) . ?
N4 C55 1.4737(19) . ?
N4 B2 1.512(2) . ?
C1 H1 0.95(2) . ?
C1 C2 1.385(2) . ?
C2 H2 0.98(2) . ?
C2 C3 1.372(2) . ?
C3 H3 0.96(2) . ?
C3 C4 1.411(2) . ?
C4 C5 1.429(2) . ?
C5 C6 1.447(2) . ?
C6 C7 1.430(2) . ?
C7 C8 1.410(2) . ?
C8 H8 1.00(2) . ?
C8 C9 1.379(2) . ?
C9 H9 0.95(2) . ?
C9 C10 1.378(2) . ?
C10 H10 0.96(2) . ?
C11 C12 1.413(2) . ?
C11 C20 1.381(2) . ?
C12 H12 1.00(2) . ?
C12 C13 1.365(2) . ?
C13 H13 1.01(2) . ?
C13 C14 1.422(2) . ?
C14 C15 1.422(2) . ?
C14 C19 1.424(2) . ?
C15 H15 0.98(2) . ?
C15 C16 1.364(2) . ?
C16 H16 0.95(2) . ?
C16 C17 1.414(2) . ?
C17 H17 0.95(2) . ?
C17 C18 1.370(2) . ?
C18 H18 0.96(2) . ?
C18 C19 1.421(2) . ?
C19 C20 1.435(2) . ?
C20 C21 1.490(2) . ?
C21 C22 1.437(2) . ?
C21 C30 1.378(2) . ?
C22 C23 1.423(2) . ?
C22 C27 1.428(2) . ?
C23 H23 0.99(2) . ?
C23 C24 1.374(2) . ?
C24 H24 0.99(2) . ?
C24 C25 1.409(3) . ?
C25 H25 1.01(2) . ?
C25 C26 1.366(3) . ?
C26 H26 0.98(2) . ?
C26 C27 1.422(2) . ?
C27 C28 1.417(3) . ?
C28 H28 1.00(2) . ?
C28 C29 1.363(2) . ?
C29 H29 0.96(2) . ?
C29 C30 1.420(2) . ?
C31 H31A 0.969(19) . ?
C31 H31B 0.99(2) . ?
C31 C32 1.523(2) . ?
C32 H32A 0.98(2) . ?
C32 H32B 0.96(2) . ?
C32 C33 1.527(2) . ?
C33 H33A 1.01(3) . ?
C33 H33B 1.02(3) . ?
C33 C34 1.520(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.415(2) . ?
C35 C44 1.383(2) . ?
C36 H36 1.01(2) . ?
C36 C37 1.362(2) . ?
C37 H37 0.99(2) . ?
C37 C38 1.417(3) . ?
C38 C39 1.418(2) . ?
C38 C43 1.428(2) . ?
C39 H39 1.01(2) . ?
C39 C40 1.364(3) . ?
C40 H40 1.00(2) . ?
C40 C41 1.412(3) . ?
C41 H41 1.00(2) . ?
C41 C42 1.371(2) . ?
C42 H42 0.99(2) . ?
C42 C43 1.425(2) . ?
C43 C44 1.432(2) . ?
C44 C45 1.491(2) . ?
C45 C46 1.437(2) . ?
C45 C54 1.378(2) . ?
C46 C47 1.421(2) . ?
C46 C51 1.426(2) . ?
C47 H47 0.98(2) . ?
C47 C48 1.371(2) . ?
C48 H48 0.97(2) . ?
C48 C49 1.411(2) . ?
C49 H49 0.99(2) . ?
C49 C50 1.367(3) . ?
C50 H50 1.01(2) . ?
C50 C51 1.410(2) . ?
C51 C52 1.419(2) . ?
C52 H52 0.98(2) . ?
C52 C53 1.369(2) . ?
C53 H53 0.97(2) . ?
C53 C54 1.416(2) . ?
C55 H55A 1.00(2) . ?
C55 H55B 1.01(2) . ?
C55 C56 1.529(2) . ?
C56 H56A 0.99(2) . ?
C56 H56B 1.01(2) . ?
C56 C57 1.525(2) . ?
C57 H57A 1.02(3) . ?
C57 H57B 1.04(3) . ?
C57 C58 1.522(3) . ?
C58 H58A 1.00(3) . ?
C58 H58B 0.98(3) . ?
C58 H58C 1.01(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
C11 O1 B1 114.91(12) . . ?
C30 O2 B1 121.08(13) . . ?
C35 O3 B2 121.42(13) . . ?
C54 O4 B2 114.31(12) . . ?
C1 N1 C5 121.29(13) . . ?
C1 N1 B1 119.45(13) . . ?
C5 N1 B1 119.26(12) . . ?
C6 N2 B2 120.57(12) . . ?
C10 N2 C6 121.24(13) . . ?
C10 N2 B2 118.16(13) . . ?
C7 N3 C31 119.86(13) . . ?
C7 N3 B1 118.00(13) . . ?
C31 N3 B1 121.12(13) . . ?
C4 N4 C55 119.92(13) . . ?
C4 N4 B2 119.90(13) . . ?
C55 N4 B2 117.74(13) . . ?
N1 C1 H1 115.3(13) . . ?
N1 C1 C2 120.61(15) . . ?
C2 C1 H1 124.1(13) . . ?
C1 C2 H2 119.7(13) . . ?
C3 C2 C1 120.07(15) . . ?
C3 C2 H2 120.2(13) . . ?
C2 C3 H3 119.3(12) . . ?
C2 C3 C4 120.70(14) . . ?
C4 C3 H3 120.0(12) . . ?
N4 C4 C3 123.73(14) . . ?
N4 C4 C5 119.47(14) . . ?
C3 C4 C5 116.74(14) . . ?
N1 C5 C4 120.48(13) . . ?
N1 C5 C6 117.57(13) . . ?
C4 C5 C6 121.40(14) . . ?
N2 C6 C5 117.44(13) . . ?
N2 C6 C7 120.44(14) . . ?
C7 C6 C5 121.49(14) . . ?
N3 C7 C6 118.76(14) . . ?
N3 C7 C8 124.00(14) . . ?
C8 C7 C6 117.19(14) . . ?
C7 C8 H8 119.5(12) . . ?
C9 C8 C7 119.98(15) . . ?
C9 C8 H8 120.6(12) . . ?
C8 C9 H9 120.3(12) . . ?
C10 C9 C8 120.48(15) . . ?
C10 C9 H9 119.2(12) . . ?
N2 C10 C9 120.64(15) . . ?
N2 C10 H10 115.7(12) . . ?
C9 C10 H10 123.6(12) . . ?
O1 C11 C12 118.42(13) . . ?
O1 C11 C20 120.09(13) . . ?
C20 C11 C12 121.49(14) . . ?
C11 C12 H12 117.8(12) . . ?
C13 C12 C11 120.22(15) . . ?
C13 C12 H12 122.0(12) . . ?
C12 C13 H13 120.4(12) . . ?
C12 C13 C14 120.39(15) . . ?
C14 C13 H13 119.1(12) . . ?
C13 C14 C19 119.13(14) . . ?
C15 C14 C13 121.59(15) . . ?
C15 C14 C19 119.25(15) . . ?
C14 C15 H15 117.2(13) . . ?
C16 C15 C14 120.98(15) . . ?
C16 C15 H15 121.8(13) . . ?
C15 C16 H16 119.1(13) . . ?
C15 C16 C17 120.08(15) . . ?
C17 C16 H16 120.8(13) . . ?
C16 C17 H17 119.9(13) . . ?
C18 C17 C16 120.30(16) . . ?
C18 C17 H17 119.7(13) . . ?
C17 C18 H18 122.2(13) . . ?
C17 C18 C19 121.25(15) . . ?
C19 C18 H18 116.6(13) . . ?
C14 C19 C20 119.51(14) . . ?
C18 C19 C14 118.14(14) . . ?
C18 C19 C20 122.26(14) . . ?
C11 C20 C19 118.32(14) . . ?
C11 C20 C21 119.32(13) . . ?
C19 C20 C21 122.31(13) . . ?
C22 C21 C20 121.15(14) . . ?
C30 C21 C20 120.22(14) . . ?
C30 C21 C22 118.59(14) . . ?
C23 C22 C21 122.45(14) . . ?
C23 C22 C27 118.17(15) . . ?
C27 C22 C21 119.32(15) . . ?
C22 C23 H23 119.7(12) . . ?
C24 C23 C22 120.81(16) . . ?
C24 C23 H23 119.5(12) . . ?
C23 C24 H24 119.1(13) . . ?
C23 C24 C25 120.85(18) . . ?
C25 C24 H24 120.0(13) . . ?
C24 C25 H25 120.3(13) . . ?
C26 C25 C24 119.88(16) . . ?
C26 C25 H25 119.8(13) . . ?
C25 C26 H26 123.1(15) . . ?
C25 C26 C27 121.07(17) . . ?
C27 C26 H26 115.8(15) . . ?
C26 C27 C22 119.20(17) . . ?
C28 C27 C22 119.32(15) . . ?
C28 C27 C26 121.48(16) . . ?
C27 C28 H28 117.0(13) . . ?
C29 C28 C27 120.59(15) . . ?
C29 C28 H28 122.3(13) . . ?
C28 C29 H29 121.3(13) . . ?
C28 C29 C30 120.22(16) . . ?
C30 C29 H29 118.4(13) . . ?
O2 C30 C21 121.89(14) . . ?
O2 C30 C29 116.70(14) . . ?
C21 C30 C29 121.36(15) . . ?
N3 C31 H31A 107.2(11) . . ?
N3 C31 H31B 106.7(12) . . ?
N3 C31 C32 115.82(13) . . ?
H31A C31 H31B 109.0(17) . . ?
C32 C31 H31A 107.9(11) . . ?
C32 C31 H31B 110.0(12) . . ?
C31 C32 H32A 108.4(12) . . ?
C31 C32 H32B 109.2(13) . . ?
C31 C32 C33 110.72(14) . . ?
H32A C32 H32B 108.3(18) . . ?
C33 C32 H32A 109.5(12) . . ?
C33 C32 H32B 110.6(13) . . ?
C32 C33 H33A 109.8(14) . . ?
C32 C33 H33B 107.3(14) . . ?
H33A C33 H33B 106(2) . . ?
C34 C33 C32 112.84(18) . . ?
C34 C33 H33A 110.0(14) . . ?
C34 C33 H33B 110.6(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 116.76(14) . . ?
O3 C35 C44 121.75(14) . . ?
C44 C35 C36 121.40(15) . . ?
C35 C36 H36 117.9(13) . . ?
C37 C36 C35 120.10(16) . . ?
C37 C36 H36 122.0(13) . . ?
C36 C37 H37 119.3(14) . . ?
C36 C37 C38 120.87(16) . . ?
C38 C37 H37 119.8(14) . . ?
C37 C38 C39 121.35(16) . . ?
C37 C38 C43 118.88(15) . . ?
C39 C38 C43 119.76(16) . . ?
C38 C39 H39 118.3(14) . . ?
C40 C39 C38 120.90(17) . . ?
C40 C39 H39 120.8(14) . . ?
C39 C40 H40 119.0(14) . . ?
C39 C40 C41 119.84(16) . . ?
C41 C40 H40 121.0(14) . . ?
C40 C41 H41 119.4(13) . . ?
C42 C41 C40 120.90(17) . . ?
C42 C41 H41 119.6(13) . . ?
C41 C42 H42 121.4(12) . . ?
C41 C42 C43 120.91(16) . . ?
C43 C42 H42 117.6(12) . . ?
C38 C43 C44 119.69(15) . . ?
C42 C43 C38 117.69(15) . . ?
C42 C43 C44 122.60(15) . . ?
C35 C44 C43 118.35(14) . . ?
C35 C44 C45 119.42(14) . . ?
C43 C44 C45 122.23(14) . . ?
C46 C45 C44 121.53(14) . . ?
C54 C45 C44 119.65(14) . . ?
C54 C45 C46 118.68(14) . . ?
C47 C46 C45 122.47(14) . . ?
C47 C46 C51 118.35(14) . . ?
C51 C46 C45 119.10(14) . . ?
C46 C47 H47 119.0(12) . . ?
C48 C47 C46 121.06(15) . . ?
C48 C47 H47 119.9(12) . . ?
C47 C48 H48 120.2(13) . . ?
C47 C48 C49 120.30(16) . . ?
C49 C48 H48 119.5(13) . . ?
C48 C49 H49 118.7(14) . . ?
C50 C49 C48 119.82(15) . . ?
C50 C49 H49 121.5(14) . . ?
C49 C50 H50 121.4(12) . . ?
C49 C50 C51 121.56(15) . . ?
C51 C50 H50 117.0(11) . . ?
C50 C51 C46 118.84(15) . . ?
C50 C51 C52 121.62(15) . . ?
C52 C51 C46 119.54(15) . . ?
C51 C52 H52 119.4(12) . . ?
C53 C52 C51 120.61(15) . . ?
C53 C52 H52 120.0(12) . . ?
C52 C53 H53 122.2(13) . . ?
C52 C53 C54 119.82(15) . . ?
C54 C53 H53 117.9(13) . . ?
O4 C54 C45 120.27(14) . . ?
O4 C54 C53 117.83(14) . . ?
C45 C54 C53 121.89(14) . . ?
N4 C55 H55A 110.1(11) . . ?
N4 C55 H55B 106.7(12) . . ?
N4 C55 C56 112.15(13) . . ?
H55A C55 H55B 106.8(17) . . ?
C56 C55 H55A 111.0(11) . . ?
C56 C55 H55B 109.8(12) . . ?
C55 C56 H56A 108.9(12) . . ?
C55 C56 H56B 105.4(13) . . ?
H56A C56 H56B 111.3(18) . . ?
C57 C56 C55 113.51(14) . . ?
C57 C56 H56A 110.0(12) . . ?
C57 C56 H56B 107.7(13) . . ?
C56 C57 H57A 107.9(16) . . ?
C56 C57 H57B 106.3(14) . . ?
H57A C57 H57B 111(2) . . ?
C58 C57 C56 111.74(17) . . ?
C58 C57 H57A 110.2(16) . . ?
C58 C57 H57B 109.7(15) . . ?
C57 C58 H58A 114.6(18) . . ?
C57 C58 H58B 111.1(17) . . ?
C57 C58 H58C 112.6(19) . . ?
H58A C58 H58B 106(2) . . ?
H58A C58 H58C 110(2) . . ?
H58B C58 H58C 102(3) . . ?
O1 B1 N1 108.06(12) . . ?
O1 B1 N3 108.22(13) . . ?
O2 B1 O1 116.37(13) . . ?
O2 B1 N1 105.13(12) . . ?
O2 B1 N3 112.94(13) . . ?
N3 B1 N1 105.41(12) . . ?
O3 B2 O4 115.42(13) . . ?
O3 B2 N2 104.52(12) . . ?
O3 B2 N4 112.71(13) . . ?
O4 B2 N2 107.97(12) . . ?
O4 B2 N4 109.14(13) . . ?
N4 B2 N2 106.51(12) . . ?

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
O1 C11 C12 C13 -174.89(14) . . . . ?
O1 C11 C20 C19 169.77(13) . . . . ?
O1 C11 C20 C21 -7.7(2) . . . . ?
O3 C35 C36 C37 -176.61(16) . . . . ?
O3 C35 C44 C43 173.54(14) . . . . ?
O3 C35 C44 C45 -5.9(2) . . . . ?
N1 C1 C2 C3 2.1(2) . . . . ?
N1 C5 C6 N2 173.02(13) . . . . ?
N1 C5 C6 C7 -16.1(2) . . . . ?
N2 C6 C7 N3 177.45(13) . . . . ?
N2 C6 C7 C8 0.0(2) . . . . ?
N3 C7 C8 C9 -178.66(16) . . . . ?
N3 C31 C32 C33 -176.07(14) . . . . ?
N4 C4 C5 N1 -179.19(13) . . . . ?
N4 C4 C5 C6 9.5(2) . . . . ?
N4 C55 C56 C57 -173.79(15) . . . . ?
C1 N1 C5 C4 -1.6(2) . . . . ?
C1 N1 C5 C6 170.02(14) . . . . ?
C1 N1 B1 O1 104.26(15) . . . . ?
C1 N1 B1 O2 -20.65(18) . . . . ?
C1 N1 B1 N3 -140.21(14) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 N4 -179.89(15) . . . . ?
C2 C3 C4 C5 -2.8(2) . . . . ?
C3 C4 C5 N1 3.5(2) . . . . ?
C3 C4 C5 C6 -167.74(14) . . . . ?
C4 N4 C55 C56 -87.00(18) . . . . ?
C4 N4 B2 O3 -156.01(13) . . . . ?
C4 N4 B2 O4 74.36(17) . . . . ?
C4 N4 B2 N2 -41.96(18) . . . . ?
C4 C5 C6 N2 -15.5(2) . . . . ?
C4 C5 C6 C7 155.48(14) . . . . ?
C5 N1 C1 C2 -1.3(2) . . . . ?
C5 N1 B1 O1 -76.09(16) . . . . ?
C5 N1 B1 O2 159.01(12) . . . . ?
C5 N1 B1 N3 39.45(17) . . . . ?
C5 C6 C7 N3 6.8(2) . . . . ?
C5 C6 C7 C8 -170.66(14) . . . . ?
C6 N2 C10 C9 -2.0(2) . . . . ?
C6 N2 B2 O3 155.04(13) . . . . ?
C6 N2 B2 O4 -81.58(16) . . . . ?
C6 N2 B2 N4 35.52(18) . . . . ?
C6 C7 C8 C9 -1.4(2) . . . . ?
C7 N3 C31 C32 -92.86(18) . . . . ?
C7 N3 B1 O1 66.20(17) . . . . ?
C7 N3 B1 O2 -163.47(13) . . . . ?
C7 N3 B1 N1 -49.22(17) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C9 C10 N2 0.6(3) . . . . ?
C10 N2 C6 C5 172.73(14) . . . . ?
C10 N2 C6 C7 1.7(2) . . . . ?
C10 N2 B2 O3 -26.96(18) . . . . ?
C10 N2 B2 O4 96.42(16) . . . . ?
C10 N2 B2 N4 -146.48(14) . . . . ?
C11 O1 B1 O2 55.12(18) . . . . ?
C11 O1 B1 N1 -62.79(15) . . . . ?
C11 O1 B1 N3 -176.47(12) . . . . ?
C11 C12 C13 C14 3.4(2) . . . . ?
C11 C20 C21 C22 -124.12(16) . . . . ?
C11 C20 C21 C30 53.4(2) . . . . ?
C12 C11 C20 C19 -10.7(2) . . . . ?
C12 C11 C20 C21 171.83(14) . . . . ?
C12 C13 C14 C15 171.20(16) . . . . ?
C12 C13 C14 C19 -6.8(2) . . . . ?
C13 C14 C15 C16 -177.96(16) . . . . ?
C13 C14 C19 C18 178.17(14) . . . . ?
C13 C14 C19 C20 1.5(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C19 C20 C11 7.1(2) . . . . ?
C14 C19 C20 C21 -175.54(14) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
C15 C14 C19 C20 -176.56(14) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C14 -0.3(2) . . . . ?
C17 C18 C19 C20 176.32(16) . . . . ?
C18 C19 C20 C11 -169.48(14) . . . . ?
C18 C19 C20 C21 7.9(2) . . . . ?
C19 C14 C15 C16 0.0(2) . . . . ?
C19 C20 C21 C22 58.5(2) . . . . ?
C19 C20 C21 C30 -123.92(16) . . . . ?
C20 C11 C12 C13 5.6(2) . . . . ?
C20 C21 C22 C23 6.6(2) . . . . ?
C20 C21 C22 C27 -176.23(14) . . . . ?
C20 C21 C30 O2 -4.2(2) . . . . ?
C20 C21 C30 C29 173.23(14) . . . . ?
C21 C22 C23 C24 178.07(15) . . . . ?
C21 C22 C27 C26 -179.20(15) . . . . ?
C21 C22 C27 C28 0.2(2) . . . . ?
C22 C21 C30 O2 173.40(13) . . . . ?
C22 C21 C30 C29 -9.2(2) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C22 C27 C28 C29 -3.9(2) . . . . ?
C23 C22 C27 C26 -1.9(2) . . . . ?
C23 C22 C27 C28 177.49(15) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C22 1.6(3) . . . . ?
C25 C26 C27 C28 -177.79(17) . . . . ?
C26 C27 C28 C29 175.52(16) . . . . ?
C27 C22 C23 C24 0.9(2) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 O2 -176.80(15) . . . . ?
C28 C29 C30 C21 5.6(2) . . . . ?
C30 O2 B1 O1 25.6(2) . . . . ?
C30 O2 B1 N1 145.10(12) . . . . ?
C30 O2 B1 N3 -100.49(16) . . . . ?
C30 C21 C22 C23 -170.96(14) . . . . ?
C30 C21 C22 C27 6.2(2) . . . . ?
C31 N3 C7 C6 -161.92(14) . . . . ?
C31 N3 C7 C8 15.3(2) . . . . ?
C31 N3 B1 O1 -102.27(16) . . . . ?
C31 N3 B1 O2 28.1(2) . . . . ?
C31 N3 B1 N1 142.31(13) . . . . ?
C31 C32 C33 C34 176.32(18) . . . . ?
C35 O3 B2 O4 29.0(2) . . . . ?
C35 O3 B2 N2 147.46(13) . . . . ?
C35 O3 B2 N4 -97.29(16) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C35 C44 C45 C46 -122.82(17) . . . . ?
C35 C44 C45 C54 52.8(2) . . . . ?
C36 C35 C44 C43 -10.0(2) . . . . ?
C36 C35 C44 C45 170.57(15) . . . . ?
C36 C37 C38 C39 174.63(17) . . . . ?
C36 C37 C38 C43 -4.4(3) . . . . ?
C37 C38 C39 C40 -179.54(17) . . . . ?
C37 C38 C43 C42 179.54(16) . . . . ?
C37 C38 C43 C44 1.0(2) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C38 C43 C44 C35 6.1(2) . . . . ?
C38 C43 C44 C45 -174.51(14) . . . . ?
C39 C38 C43 C42 0.5(2) . . . . ?
C39 C38 C43 C44 -178.08(15) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C43 -0.2(3) . . . . ?
C41 C42 C43 C38 -0.1(2) . . . . ?
C41 C42 C43 C44 178.38(16) . . . . ?
C42 C43 C44 C35 -172.42(15) . . . . ?
C42 C43 C44 C45 7.0(2) . . . . ?
C43 C38 C39 C40 -0.5(3) . . . . ?
C43 C44 C45 C46 57.8(2) . . . . ?
C43 C44 C45 C54 -126.65(16) . . . . ?
C44 C35 C36 C37 6.7(3) . . . . ?
C44 C45 C46 C47 4.6(2) . . . . ?
C44 C45 C46 C51 -178.79(14) . . . . ?
C44 C45 C54 O4 -4.1(2) . . . . ?
C44 C45 C54 C53 177.40(14) . . . . ?
C45 C46 C47 C48 178.56(15) . . . . ?
C45 C46 C51 C50 -179.75(14) . . . . ?
C45 C46 C51 C52 -0.6(2) . . . . ?
C46 C45 C54 O4 171.64(13) . . . . ?
C46 C45 C54 C53 -6.9(2) . . . . ?
C46 C47 C48 C49 0.2(2) . . . . ?
C46 C51 C52 C53 -3.3(2) . . . . ?
C47 C46 C51 C50 -3.0(2) . . . . ?
C47 C46 C51 C52 176.15(14) . . . . ?
C47 C48 C49 C50 -1.3(2) . . . . ?
C48 C49 C50 C51 0.2(2) . . . . ?
C49 C50 C51 C46 2.0(2) . . . . ?
C49 C50 C51 C52 -177.12(15) . . . . ?
C50 C51 C52 C53 175.82(15) . . . . ?
C51 C46 C47 C48 1.9(2) . . . . ?
C51 C52 C53 C54 2.2(2) . . . . ?
C52 C53 C54 O4 -175.51(14) . . . . ?
C52 C53 C54 C45 3.0(2) . . . . ?
C54 O4 B2 O3 52.99(18) . . . . ?
C54 O4 B2 N2 -63.49(16) . . . . ?
C54 O4 B2 N4 -178.88(12) . . . . ?
C54 C45 C46 C47 -171.04(15) . . . . ?
C54 C45 C46 C51 5.6(2) . . . . ?
C55 N4 C4 C3 1.5(2) . . . . ?
C55 N4 C4 C5 -175.55(14) . . . . ?
C55 N4 B2 O3 41.74(19) . . . . ?
C55 N4 B2 O4 -87.89(16) . . . . ?
C55 N4 B2 N2 155.79(13) . . . . ?
C55 C56 C57 C58 173.49(19) . . . . ?
B1 O1 C11 C12 114.87(15) . . . . ?
B1 O1 C11 C20 -65.61(18) . . . . ?
B1 O2 C30 C21 -55.6(2) . . . . ?
B1 O2 C30 C29 126.86(16) . . . . ?
B1 N1 C1 C2 178.36(14) . . . . ?
B1 N1 C5 C4 178.75(13) . . . . ?
B1 N1 C5 C6 -9.6(2) . . . . ?
B1 N3 C7 C6 29.5(2) . . . . ?
B1 N3 C7 C8 -153.27(15) . . . . ?
B1 N3 C31 C32 75.40(19) . . . . ?
B2 O3 C35 C36 126.85(16) . . . . ?
B2 O3 C35 C44 -56.5(2) . . . . ?
B2 O4 C54 C45 -68.43(18) . . . . ?
B2 O4 C54 C53 110.15(16) . . . . ?
B2 N2 C6 C5 -9.3(2) . . . . ?
B2 N2 C6 C7 179.64(13) . . . . ?
B2 N2 C10 C9 179.98(15) . . . . ?
B2 N4 C4 C3 -160.35(15) . . . . ?
B2 N4 C4 C5 22.6(2) . . . . ?
B2 N4 C55 C56 75.24(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
