# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_20181221a
_audit_block_doi                 10.5517/ccdc.csd.cc2299wl
_database_code_depnum_ccdc_archive 'CCDC 1915579'
loop_
_audit_author_name
_audit_author_address
A-a
;Anhui Normal University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2018-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.05(C72 H60 B3 Cl3 N6 O3)'
_chemical_formula_sum            'C H B Cl N O0.02'
_chemical_formula_weight         73.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2187(5)
_cell_length_b                   13.6971(5)
_cell_length_c                   20.7232(8)
_cell_angle_alpha                102.574(2)
_cell_angle_beta                 90.075(2)
_cell_angle_gamma                90.745(2)
_cell_volume                     3384.8(2)
_cell_formula_units_Z            44
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.932
_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            ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            140792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9541
_reflns_number_total             15543
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.991
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         15543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1224
_refine_ls_restrained_S_all      1.715
_refine_ls_shift/su_max          1.230
_refine_ls_shift/su_mean         0.169
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1059P)²+2.5699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3463
_refine_ls_wR_factor_ref         0.3693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H55)=Sof(Cl0A)=1-FVAR(1)
 Sof(H57)=Sof(Cl3)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14),
 C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C37(H37), C38(H38), C42(H42), C44(H44), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62),
  C66(H66), C68(H68)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C)
;
_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
Cl1 Cl -0.03995(13) 0.08916(15) 0.76483(8) 0.0819(5) Uani 1 1 d . . . . .
Cl2 Cl 0.54937(15) 0.12541(11) 0.58076(8) 0.0755(5) Uani 1 1 d . . . . .
O1 O 0.1591(3) 0.2398(2) 0.75045(15) 0.0456(7) Uani 1 1 d . . . . .
O2 O 0.3683(3) 0.2541(2) 0.68178(15) 0.0452(7) Uani 1 1 d . . . . .
O3 O 0.3564(3) 0.3610(2) 0.82966(15) 0.0466(8) Uani 1 1 d . . . . .
N1 N 0.0249(3) 0.1625(3) 0.66105(19) 0.0473(9) Uani 1 1 d . . . . .
N2 N 0.2002(3) 0.2348(3) 0.63282(18) 0.0417(8) Uani 1 1 d . . . . .
N3 N 0.5458(3) 0.3179(3) 0.64392(18) 0.0431(9) Uani 1 1 d . . . . .
N4 N 0.4575(3) 0.4079(3) 0.74749(18) 0.0413(8) Uani 1 1 d . . . . .
N5 N 0.2538(3) 0.4670(3) 0.92648(18) 0.0426(9) Uani 1 1 d . . . . .
N6 N 0.1594(3) 0.3926(3) 0.82163(17) 0.0423(8) Uani 1 1 d . . . . .
C1 C 0.2093(4) 0.0733(4) 0.6794(3) 0.0499(11) Uani 1 1 d . . . . .
C2 C 0.2275(5) 0.0359(4) 0.7361(3) 0.0642(14) Uani 1 1 d . . . . .
H2 H 0.200506 0.070247 0.776499 0.077 Uiso 1 1 calc R . . . .
C3 C 0.2854(6) -0.0519(5) 0.7332(4) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.295125 -0.076232 0.771317 0.099 Uiso 1 1 calc R . . . .
C4 C 0.3284(7) -0.1029(5) 0.6743(5) 0.101(3) Uani 1 1 d . . . . .
H4 H 0.367451 -0.161267 0.672441 0.122 Uiso 1 1 calc R . . . .
C5 C 0.3129(7) -0.0665(6) 0.6184(5) 0.102(3) Uani 1 1 d . . . . .
H5 H 0.342930 -0.099904 0.578639 0.122 Uiso 1 1 calc R . . . .
C6 C 0.2530(6) 0.0196(4) 0.6205(3) 0.0730(17) Uani 1 1 d . . . . .
H6 H 0.241854 0.041780 0.581646 0.088 Uiso 1 1 calc R . . . .
C7 C -0.0596(4) 0.1286(4) 0.6933(3) 0.0561(13) Uani 1 1 d . . . . .
C8 C -0.1570(5) 0.1307(5) 0.6609(3) 0.0640(15) Uani 1 1 d . . . . .
H8 H -0.225418 0.111457 0.673700 0.077 Uiso 1 1 calc R . . . .
C9 C -0.1336(4) 0.1668(4) 0.6057(3) 0.0592(13) Uani 1 1 d . . . . .
H9 H -0.183681 0.175829 0.573744 0.071 Uiso 1 1 calc R . . . .
C10 C -0.0220(4) 0.1877(4) 0.6059(2) 0.0497(11) Uani 1 1 d . . . . .
C11 C 0.0414(4) 0.2354(4) 0.5638(2) 0.0492(11) Uani 1 1 d . . . . .
C12 C 0.1488(4) 0.2583(4) 0.5778(2) 0.0459(10) Uani 1 1 d . . . . .
C13 C 0.2275(4) 0.3097(4) 0.5463(3) 0.0549(12) Uani 1 1 d . . . . .
H13 H 0.215997 0.333690 0.508221 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3212(4) 0.3177(4) 0.5814(3) 0.0532(12) Uani 1 1 d . . . . .
H14 H 0.385705 0.348792 0.572148 0.064 Uiso 1 1 calc R . . . .
C15 C 0.3037(4) 0.2697(3) 0.6355(2) 0.0431(10) Uani 1 1 d . . . . .
C16 C -0.0131(4) 0.2638(4) 0.5055(3) 0.0540(12) Uani 1 1 d . . . . .
C17 C -0.0137(5) 0.1940(5) 0.4446(3) 0.0703(16) Uani 1 1 d . . . . .
C18 C -0.0577(6) 0.2252(7) 0.3903(3) 0.091(2) Uani 1 1 d . . . . .
H18 H -0.057226 0.180829 0.349329 0.110 Uiso 1 1 calc R . . . .
C19 C -0.1018(6) 0.3184(7) 0.3945(3) 0.083(2) Uani 1 1 d . . . . .
C20 C -0.1039(5) 0.3812(6) 0.4556(4) 0.0773(18) Uani 1 1 d . . . . .
H20 H -0.136031 0.443472 0.459914 0.093 Uiso 1 1 calc R . . . .
C21 C -0.0600(5) 0.3556(4) 0.5117(3) 0.0603(14) Uani 1 1 d . . . . .
C22 C 0.0271(8) 0.0907(6) 0.4381(4) 0.099(2) Uani 1 1 d . . . . .
H22A H 0.091611 0.092146 0.464771 0.148 Uiso 1 1 calc GR . . . .
H22B H 0.044456 0.063100 0.392638 0.148 Uiso 1 1 calc GR . . . .
H22C H -0.028346 0.050120 0.452518 0.148 Uiso 1 1 calc GR . . . .
C23 C -0.1436(9) 0.3492(9) 0.3339(5) 0.135(4) Uani 1 1 d . . . . .
H23A H -0.084403 0.350027 0.303632 0.203 Uiso 1 1 calc GR . . . .
H23B H -0.174282 0.414749 0.346204 0.203 Uiso 1 1 calc GR . . . .
H23C H -0.199004 0.302400 0.313105 0.203 Uiso 1 1 calc GR . . . .
C24 C -0.0657(6) 0.4284(5) 0.5781(3) 0.0743(17) Uani 1 1 d . . . . .
H24A H -0.113659 0.401834 0.606843 0.111 Uiso 1 1 calc GR . . . .
H24B H -0.093176 0.491225 0.572073 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.006163 0.438416 0.597371 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.5394(4) 0.2330(4) 0.7456(2) 0.0481(11) Uani 1 1 d . . . . .
C26 C 0.6338(5) 0.2706(5) 0.7806(3) 0.0666(15) Uani 1 1 d . . . . .
H26 H 0.658858 0.334419 0.779025 0.080 Uiso 1 1 calc R . . . .
C27 C 0.6911(6) 0.2156(7) 0.8174(4) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.753008 0.243089 0.841001 0.105 Uiso 1 1 calc R . . . .
C28 C 0.6575(8) 0.1218(7) 0.8192(4) 0.102(3) Uani 1 1 d . . . . .
H28 H 0.696351 0.084681 0.843924 0.122 Uiso 1 1 calc R . . . .
C29 C 0.5637(7) 0.0804(6) 0.7837(5) 0.098(2) Uani 1 1 d . . . . .
H29 H 0.540022 0.015923 0.784691 0.118 Uiso 1 1 calc R . . . .
C30 C 0.5073(6) 0.1369(5) 0.7474(4) 0.0742(17) Uani 1 1 d . . . . .
H30 H 0.445786 0.109186 0.723438 0.089 Uiso 1 1 calc R . . . .
C31 C 0.5814(4) 0.2493(4) 0.5906(2) 0.0502(11) Uani 1 1 d . . . . .
C32 C 0.6384(5) 0.2930(4) 0.5479(3) 0.0585(13) Uani 1 1 d . . . . .
H32 H 0.669395 0.261094 0.508018 0.070 Uiso 1 1 calc R . . . .
C33 C 0.6411(4) 0.3942(4) 0.5755(3) 0.0561(13) Uani 1 1 d . . . . .
H33 H 0.675414 0.443240 0.557651 0.067 Uiso 1 1 calc R . . . .
C34 C 0.5841(4) 0.4100(4) 0.6341(2) 0.0454(10) Uani 1 1 d . . . . .
C35 C 0.5593(4) 0.4999(4) 0.6799(2) 0.0457(10) Uani 1 1 d . . . . .
C36 C 0.4988(4) 0.4971(3) 0.7347(2) 0.0456(10) Uani 1 1 d . . . . .
C37 C 0.4691(4) 0.5762(4) 0.7884(3) 0.0580(13) Uani 1 1 d . . . . .
H37 H 0.486455 0.643664 0.792715 0.070 Uiso 1 1 calc R . . . .
C38 C 0.4116(5) 0.5360(4) 0.8317(3) 0.0597(14) Uani 1 1 d . . . . .
H38 H 0.382556 0.570567 0.871549 0.072 Uiso 1 1 calc R . . . .
C39 C 0.4031(4) 0.4308(3) 0.8055(2) 0.0446(10) Uani 1 1 d . . . . .
C40 C 0.5970(5) 0.5979(4) 0.6659(3) 0.0600(14) Uani 1 1 d . . . . .
C41 C 0.5307(6) 0.6417(5) 0.6242(4) 0.0772(18) Uani 1 1 d . . . . .
C42 C 0.5614(9) 0.7323(6) 0.6120(5) 0.109(3) Uani 1 1 d . . . . .
H42 H 0.516208 0.761577 0.585621 0.131 Uiso 1 1 calc R . . . .
C43 C 0.6523(11) 0.7803(7) 0.6358(7) 0.127(4) Uani 1 1 d . . . . .
C44 C 0.7207(8) 0.7382(7) 0.6769(6) 0.126(4) Uani 1 1 d . . . . .
H44 H 0.784025 0.772128 0.694661 0.151 Uiso 1 1 calc R . . . .
C45 C 0.6931(5) 0.6422(5) 0.6917(4) 0.086(2) Uani 1 1 d . . . . .
C46 C 0.4253(7) 0.5905(7) 0.5947(5) 0.111(3) Uani 1 1 d . . . . .
H46A H 0.442555 0.530724 0.562701 0.167 Uiso 1 1 calc GR . . . .
H46B H 0.385521 0.634861 0.573493 0.167 Uiso 1 1 calc GR . . . .
H46C H 0.381458 0.573515 0.629109 0.167 Uiso 1 1 calc GR . . . .
C47 C 0.6909(15) 0.8828(8) 0.6277(10) 0.251(11) Uani 1 1 d . . . . .
H47A H 0.736498 0.875376 0.589256 0.376 Uiso 1 1 calc GR . . . .
H47B H 0.731991 0.915142 0.666077 0.376 Uiso 1 1 calc GR . . . .
H47C H 0.628700 0.922504 0.622524 0.376 Uiso 1 1 calc GR . . . .
C48 C 0.7633(7) 0.5966(7) 0.7341(6) 0.135(4) Uani 1 1 d . . . . .
H48A H 0.721281 0.583773 0.770599 0.203 Uiso 1 1 calc GR . . . .
H48B H 0.822987 0.641377 0.750571 0.203 Uiso 1 1 calc GR . . . .
H48C H 0.791426 0.534817 0.709028 0.203 Uiso 1 1 calc GR . . . .
C49 C 0.2286(5) 0.2706(4) 0.8921(2) 0.0514(12) Uani 1 1 d . . . . .
C50 C 0.1259(6) 0.2513(5) 0.9149(3) 0.0738(17) Uani 1 1 d . . . . .
H50 H 0.071710 0.299091 0.917516 0.089 Uiso 1 1 calc R . . . .
C51 C 0.1017(9) 0.1621(7) 0.9339(4) 0.104(3) Uani 1 1 d . . . . .
H51 H 0.031481 0.151230 0.948321 0.125 Uiso 1 1 calc R . . . .
C52 C 0.1762(12) 0.0924(7) 0.9320(4) 0.120(4) Uani 1 1 d . . . . .
H52 H 0.158722 0.033557 0.945343 0.145 Uiso 1 1 calc R . . . .
C53 C 0.2819(10) 0.1083(5) 0.9095(4) 0.103(3) Uani 1 1 d . . . . .
H53 H 0.334882 0.059659 0.907723 0.123 Uiso 1 1 calc R . . . .
C54 C 0.3074(6) 0.1975(5) 0.8897(3) 0.0730(17) Uani 1 1 d . . . . .
H54 H 0.377555 0.207830 0.874970 0.088 Uiso 1 1 calc R . . . .
C55 C 0.3185(4) 0.4849(4) 0.9809(2) 0.0497(11) Uani 1 1 d . . . . .
H55 H 0.367798 0.439417 0.991226 0.060 Uiso 0.092(4) 1 calc R . P A 2
C56 C 0.3019(5) 0.5795(4) 1.0190(3) 0.0580(13) Uani 1 1 d . . . . .
H56 H 0.336942 0.608316 1.058556 0.070 Uiso 1 1 calc R . . . .
C57 C 0.2238(5) 0.6227(4) 0.9871(2) 0.0554(13) Uani 1 1 d . . . . .
H57 H 0.195875 0.686613 1.001237 0.067 Uiso 0.908(4) 1 calc R . P A 1
C58 C 0.1936(4) 0.5538(3) 0.9298(2) 0.0443(10) Uani 1 1 d . . . . .
C59 C 0.1194(4) 0.5624(3) 0.8790(2) 0.0461(11) Uani 1 1 d . . . . .
C60 C 0.1044(4) 0.4841(4) 0.8265(2) 0.0466(11) Uani 1 1 d . . . . .
C61 C 0.0323(5) 0.4726(4) 0.7718(2) 0.0575(13) Uani 1 1 d . . . . .
H61 H -0.013508 0.521547 0.762552 0.069 Uiso 1 1 calc R . . . .
C62 C 0.0411(5) 0.3781(4) 0.7353(3) 0.0583(13) Uani 1 1 d . . . . .
H62 H 0.002094 0.350022 0.697010 0.070 Uiso 1 1 calc R . . . .
C63 C 0.1220(4) 0.3298(3) 0.7669(2) 0.0450(10) Uani 1 1 d . . . . .
C64 C 0.0549(4) 0.6554(4) 0.8814(2) 0.0503(11) Uani 1 1 d . . . . .
C65 C -0.0539(5) 0.6585(4) 0.9011(3) 0.0604(14) Uani 1 1 d . . . . .
C66 C -0.1148(6) 0.7433(5) 0.8997(3) 0.0770(18) Uani 1 1 d . . . . .
H66 H -0.187979 0.745213 0.912090 0.092 Uiso 1 1 calc R . . . .
C67 C -0.0683(7) 0.8244(5) 0.8801(4) 0.082(2) Uani 1 1 d . . . . .
C68 C 0.0397(7) 0.8210(4) 0.8616(3) 0.0774(19) Uani 1 1 d . . . . .
H68 H 0.070750 0.875860 0.848484 0.093 Uiso 1 1 calc R . . . .
C69 C 0.1037(5) 0.7385(4) 0.8620(3) 0.0613(14) Uani 1 1 d . . . . .
C70 C -0.1080(6) 0.5703(5) 0.9234(4) 0.082(2) Uani 1 1 d . . . . .
H70A H -0.132180 0.521454 0.885368 0.123 Uiso 1 1 calc GR . . . .
H70B H -0.169700 0.593488 0.950893 0.123 Uiso 1 1 calc GR . . . .
H70C H -0.056202 0.540671 0.948002 0.123 Uiso 1 1 calc GR . . . .
C71 C -0.1411(10) 0.9146(7) 0.8781(6) 0.144(4) Uani 1 1 d . . . . .
H71A H -0.174637 0.905726 0.835231 0.216 Uiso 1 1 calc GR . . . .
H71B H -0.097074 0.974687 0.886536 0.216 Uiso 1 1 calc GR . . . .
H71C H -0.196863 0.919783 0.911165 0.216 Uiso 1 1 calc GR . . . .
C72 C 0.2208(6) 0.7382(6) 0.8424(4) 0.0833(19) Uani 1 1 d . . . . .
H72A H 0.266293 0.738874 0.880275 0.125 Uiso 1 1 calc GR . . . .
H72B H 0.236687 0.796438 0.825122 0.125 Uiso 1 1 calc GR . . . .
H72C H 0.234971 0.679169 0.809070 0.125 Uiso 1 1 calc GR . . . .
B1 B 0.1485(4) 0.1763(4) 0.6820(3) 0.0439(11) Uani 1 1 d . . . . .
B2 B 0.4769(4) 0.3005(4) 0.7038(3) 0.0409(11) Uani 1 1 d . . . . .
B3 B 0.2512(5) 0.3716(4) 0.8684(3) 0.0455(12) Uani 1 1 d . . . . .
Cl3 Cl 0.40678(12) 0.39849(12) 0.99767(8) 0.0625(5) Uani 0.908(4) 1 d . . P A 1
Cl0A Cl 0.1714(11) 0.7401(9) 1.0185(5) 0.047(4) Uani 0.092(4) 1 d . . P A 2


_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
Cl1 C7 1.701(6) . ?
Cl2 C31 1.705(5) . ?
O1 C63 1.294(6) . ?
O1 B1 1.498(6) . ?
O2 C15 1.297(5) . ?
O2 B2 1.491(6) . ?
O3 C39 1.298(6) . ?
O3 B3 1.509(6) . ?
N1 C7 1.362(6) . ?
N1 C10 1.389(6) . ?
N1 B1 1.568(7) . ?
N2 C12 1.400(6) . ?
N2 C15 1.343(6) . ?
N2 B1 1.557(6) . ?
N3 C31 1.360(6) . ?
N3 C34 1.397(6) . ?
N3 B2 1.560(6) . ?
N4 C36 1.394(6) . ?
N4 C39 1.352(6) . ?
N4 B2 1.572(6) . ?
N5 C55 1.352(6) . ?
N5 C58 1.395(6) . ?
N5 B3 1.573(6) . ?
N6 C60 1.414(6) . ?
N6 C63 1.341(6) . ?
N6 B3 1.551(7) . ?
C1 C2 1.400(8) . ?
C1 C6 1.393(8) . ?
C1 B1 1.593(8) . ?
C2 C3 1.393(9) . ?
C3 C4 1.375(12) . ?
C4 C5 1.370(12) . ?
C5 C6 1.389(10) . ?
C7 C8 1.371(8) . ?
C8 C9 1.369(8) . ?
C9 C10 1.389(7) . ?
C10 C11 1.423(7) . ?
C11 C12 1.361(7) . ?
C11 C16 1.505(7) . ?
C12 C13 1.425(7) . ?
C13 C14 1.346(7) . ?
C14 C15 1.433(7) . ?
C16 C17 1.406(8) . ?
C16 C21 1.370(8) . ?
C17 C18 1.397(9) . ?
C17 C22 1.485(10) . ?
C18 C19 1.377(11) . ?
C19 C20 1.368(10) . ?
C19 C23 1.500(10) . ?
C20 C21 1.394(8) . ?
C21 C24 1.515(9) . ?
C25 C26 1.394(8) . ?
C25 C30 1.376(8) . ?
C25 B2 1.597(7) . ?
C26 C27 1.379(9) . ?
C27 C28 1.353(12) . ?
C28 C29 1.405(13) . ?
C29 C30 1.381(10) . ?
C31 C32 1.360(7) . ?
C32 C33 1.379(8) . ?
C33 C34 1.377(7) . ?
C34 C35 1.418(7) . ?
C35 C36 1.363(7) . ?
C35 C40 1.501(7) . ?
C36 C37 1.425(7) . ?
C37 C38 1.346(8) . ?
C38 C39 1.429(7) . ?
C40 C41 1.415(9) . ?
C40 C45 1.368(9) . ?
C41 C42 1.367(10) . ?
C41 C46 1.520(11) . ?
C42 C43 1.322(15) . ?
C43 C44 1.408(16) . ?
C43 C47 1.519(12) . ?
C44 C45 1.449(12) . ?
C45 C48 1.466(13) . ?
C49 C50 1.384(8) . ?
C49 C54 1.392(8) . ?
C49 B3 1.586(7) . ?
C50 C51 1.392(10) . ?
C51 C52 1.321(14) . ?
C52 C53 1.404(15) . ?
C53 C54 1.402(10) . ?
C55 C56 1.380(7) . ?
C55 Cl3 1.702(5) . ?
C56 C57 1.372(8) . ?
C57 C58 1.392(7) . ?
C57 Cl0A 1.730(12) . ?
C58 C59 1.414(7) . ?
C59 C60 1.361(7) . ?
C59 C64 1.498(7) . ?
C60 C61 1.415(7) . ?
C61 C62 1.356(7) . ?
C62 C63 1.431(7) . ?
C64 C65 1.390(8) . ?
C64 C69 1.413(7) . ?
C65 C66 1.394(8) . ?
C65 C70 1.527(8) . ?
C66 C67 1.379(10) . ?
C67 C68 1.373(10) . ?
C67 C71 1.539(10) . ?
C68 C69 1.384(8) . ?
C69 C72 1.488(9) . ?

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
C63 O1 B1 123.0(4) . . ?
C15 O2 B2 129.6(4) . . ?
C39 O3 B3 125.4(4) . . ?
C7 N1 C10 105.3(4) . . ?
C7 N1 B1 128.5(4) . . ?
C10 N1 B1 126.1(4) . . ?
C12 N2 B1 126.5(4) . . ?
C15 N2 C12 108.2(4) . . ?
C15 N2 B1 125.3(4) . . ?
C31 N3 C34 105.1(4) . . ?
C31 N3 B2 128.8(4) . . ?
C34 N3 B2 126.2(4) . . ?
C36 N4 B2 125.6(4) . . ?
C39 N4 C36 107.5(4) . . ?
C39 N4 B2 126.8(4) . . ?
C55 N5 C58 105.9(4) . . ?
C55 N5 B3 127.8(4) . . ?
C58 N5 B3 126.2(4) . . ?
C60 N6 B3 126.2(4) . . ?
C63 N6 C60 107.1(4) . . ?
C63 N6 B3 126.6(4) . . ?
C2 C1 C6 116.9(5) . . ?
C2 C1 B1 122.2(5) . . ?
C6 C1 B1 120.8(5) . . ?
C3 C2 C1 121.3(6) . . ?
C4 C3 C2 120.5(7) . . ?
C5 C4 C3 119.1(7) . . ?
C4 C5 C6 120.9(7) . . ?
C5 C6 C1 121.4(7) . . ?
N1 C7 Cl1 121.8(4) . . ?
N1 C7 C8 111.5(5) . . ?
C8 C7 Cl1 126.7(4) . . ?
C7 C8 C9 106.4(5) . . ?
C8 C9 C10 108.1(5) . . ?
N1 C10 C9 108.7(4) . . ?
N1 C10 C11 120.7(4) . . ?
C9 C10 C11 130.4(5) . . ?
C10 C11 C16 119.1(4) . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 C16 120.7(4) . . ?
N2 C12 C13 107.2(4) . . ?
C11 C12 N2 121.6(4) . . ?
C11 C12 C13 131.2(5) . . ?
C14 C13 C12 108.2(4) . . ?
C13 C14 C15 107.6(4) . . ?
O2 C15 N2 119.2(4) . . ?
O2 C15 C14 131.9(4) . . ?
N2 C15 C14 108.9(4) . . ?
C17 C16 C11 118.3(5) . . ?
C21 C16 C11 120.5(5) . . ?
C21 C16 C17 121.1(5) . . ?
C16 C17 C22 122.1(6) . . ?
C18 C17 C16 117.0(7) . . ?
C18 C17 C22 120.9(6) . . ?
C19 C18 C17 123.1(7) . . ?
C18 C19 C23 120.7(8) . . ?
C20 C19 C18 117.2(6) . . ?
C20 C19 C23 122.0(9) . . ?
C19 C20 C21 122.7(7) . . ?
C16 C21 C24 121.3(5) . . ?
C20 C21 C16 118.7(6) . . ?
C20 C21 C24 120.0(6) . . ?
C26 C25 B2 119.2(5) . . ?
C30 C25 C26 117.2(5) . . ?
C30 C25 B2 123.5(5) . . ?
C27 C26 C25 121.7(7) . . ?
C28 C27 C26 120.1(7) . . ?
C29 C28 C27 119.9(7) . . ?
C28 C29 C30 119.0(8) . . ?
C25 C30 C29 122.0(7) . . ?
N3 C31 Cl2 121.3(4) . . ?
N3 C31 C32 111.9(5) . . ?
C32 C31 Cl2 126.8(4) . . ?
C31 C32 C33 106.3(5) . . ?
C34 C33 C32 108.2(5) . . ?
N3 C34 C35 120.6(4) . . ?
C33 C34 N3 108.6(4) . . ?
C33 C34 C35 130.8(5) . . ?
C34 C35 C40 119.1(4) . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 C40 120.6(4) . . ?
N4 C36 C37 107.9(4) . . ?
C35 C36 N4 122.3(4) . . ?
C35 C36 C37 129.8(5) . . ?
C38 C37 C36 107.9(5) . . ?
C37 C38 C39 107.6(4) . . ?
O3 C39 N4 120.6(4) . . ?
O3 C39 C38 130.2(4) . . ?
N4 C39 C38 109.1(4) . . ?
C41 C40 C35 117.6(5) . . ?
C45 C40 C35 121.0(6) . . ?
C45 C40 C41 121.3(6) . . ?
C40 C41 C46 120.7(6) . . ?
C42 C41 C40 118.9(8) . . ?
C42 C41 C46 120.3(8) . . ?
C43 C42 C41 123.2(10) . . ?
C42 C43 C44 119.2(8) . . ?
C42 C43 C47 127.2(14) . . ?
C44 C43 C47 113.5(14) . . ?
C43 C44 C45 120.4(8) . . ?
C40 C45 C44 116.8(8) . . ?
C40 C45 C48 121.7(7) . . ?
C44 C45 C48 121.4(8) . . ?
C50 C49 C54 117.2(6) . . ?
C50 C49 B3 119.8(5) . . ?
C54 C49 B3 123.0(5) . . ?
C49 C50 C51 121.6(8) . . ?
C52 C51 C50 121.6(9) . . ?
C51 C52 C53 119.2(7) . . ?
C52 C53 C54 119.9(8) . . ?
C49 C54 C53 120.5(8) . . ?
N5 C55 C56 111.2(5) . . ?
N5 C55 Cl3 122.4(4) . . ?
C56 C55 Cl3 126.4(4) . . ?
C55 C56 C57 106.6(5) . . ?
C56 C57 Cl0A 123.4(5) . . ?
C58 C57 C56 107.8(5) . . ?
C58 C57 Cl0A 128.7(6) . . ?
N5 C58 C59 121.1(4) . . ?
C57 C58 N5 108.5(4) . . ?
C57 C58 C59 130.4(5) . . ?
C58 C59 C64 121.8(4) . . ?
C60 C59 C58 119.7(4) . . ?
C60 C59 C64 118.5(4) . . ?
N6 C60 C61 107.6(4) . . ?
C59 C60 N6 121.9(4) . . ?
C59 C60 C61 130.3(5) . . ?
C62 C61 C60 108.4(5) . . ?
C61 C62 C63 106.8(4) . . ?
O1 C63 N6 120.1(4) . . ?
O1 C63 C62 129.8(4) . . ?
N6 C63 C62 110.0(4) . . ?
C65 C64 C59 119.7(4) . . ?
C65 C64 C69 120.2(5) . . ?
C69 C64 C59 120.1(5) . . ?
C64 C65 C70 121.2(5) . . ?
C66 C65 C64 119.2(5) . . ?
C66 C65 C70 119.6(6) . . ?
C67 C66 C65 121.1(6) . . ?
C66 C67 C68 119.2(6) . . ?
C66 C67 C71 118.4(8) . . ?
C68 C67 C71 122.4(7) . . ?
C67 C68 C69 122.1(6) . . ?
C64 C69 C72 121.3(5) . . ?
C68 C69 C64 118.3(6) . . ?
C68 C69 C72 120.4(6) . . ?
O1 B1 N1 110.3(4) . . ?
O1 B1 N2 108.3(4) . . ?
O1 B1 C1 108.8(4) . . ?
N1 B1 C1 113.4(4) . . ?
N2 B1 N1 104.6(4) . . ?
N2 B1 C1 111.4(4) . . ?
O2 B2 N3 111.1(4) . . ?
O2 B2 N4 108.4(4) . . ?
O2 B2 C25 109.6(4) . . ?
N3 B2 C25 112.1(4) . . ?
N4 B2 N3 105.1(4) . . ?
N4 B2 C25 110.4(4) . . ?
O3 B3 N5 111.6(4) . . ?
O3 B3 N6 107.3(4) . . ?
O3 B3 C49 108.3(4) . . ?
N5 B3 C49 113.5(4) . . ?
N6 B3 N5 104.4(4) . . ?
N6 B3 C49 111.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20190411a_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1915583'
loop_
_audit_author_name
_audit_author_address
'Zhu zhaoyang'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2019-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 B3 Cl3 N6 O6'
_chemical_formula_sum            'C75 H66 B3 Cl3 N6 O6'
_chemical_formula_weight         1286.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.79(3)
_cell_length_b                   18.68(3)
_cell_length_c                   25.84(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.04(16)
_cell_angle_gamma                90
_cell_volume                     7612(24)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6030
_diffrn_reflns_av_R_equivalents  0.2293
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            307537
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.760
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8641
_reflns_number_total             17602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         17602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1956
_refine_ls_R_factor_gt           0.1040
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+11.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C012(H012),
 C014(H014), C015(H015), C016(H016), C019(H019), C01A(H01A), C01C(H01C),
 C01E(H01E), C01G(H01G), C01J(H01J), C01L(H01L), C01N(H01N), C01Q(H01Q),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C020(H020),
 C022(H022), C023(H023), C024(H024), C029(H029), C02A(H02j), C02F(H02q)
2.b Idealised Me refined as rotating group:
 C01Y(H01b,H01d,H01f), C025(H02a,H02b,H02c), C027(H02d,H02e,H02f), C028(H02g,
 H02h,H02i), C02D(H02k,H02l,H02m), C02E(H02n,H02o,H02p), C02G(H02r,H02s,H02t),
 C02H(H02u,H02v,H02w), C02I(H02x,H02y,H), C02J(H02z,Ha,Hb), C02K(H02,Hc,Hd),
 C02L(H0aa,He,Hf)
;
_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
Cl01 Cl 0.70515(8) 0.64291(7) 0.29920(5) 0.0726(4) Uani 1 1 d . . . . .
Cl02 Cl 0.32371(10) 0.90857(6) 0.37274(5) 0.0811(4) Uani 1 1 d . . . . .
Cl03 Cl 0.39690(9) 0.84610(8) 0.07060(5) 0.0789(4) Uani 1 1 d . . . . .
O004 O 0.40605(16) 0.75471(12) 0.18100(9) 0.0410(6) Uani 1 1 d . . . . .
O005 O 0.37379(17) 0.78669(13) 0.29269(9) 0.0416(6) Uani 1 1 d . . . . .
O006 O 0.51218(16) 0.68806(12) 0.26556(9) 0.0405(6) Uani 1 1 d . . . . .
N007 N 0.43648(19) 0.68039(15) 0.33716(11) 0.0375(7) Uani 1 1 d . . . . .
N008 N 0.47257(18) 0.64735(15) 0.17695(11) 0.0352(7) Uani 1 1 d . . . . .
N009 N 0.60189(19) 0.59709(16) 0.22053(12) 0.0401(7) Uani 1 1 d . . . . .
N00A N 0.2750(2) 0.77585(15) 0.22569(12) 0.0409(8) Uani 1 1 d . . . . .
N00B N 0.3612(2) 0.77021(16) 0.38863(12) 0.0439(8) Uani 1 1 d . . . . .
N00C N 0.2759(2) 0.80185(16) 0.13208(12) 0.0437(8) Uani 1 1 d . . . . .
C31 C 0.4164(2) 0.62851(19) 0.37385(14) 0.0393(9) Uani 1 1 d . . . . .
C00E C 0.4079(2) 0.69114(19) 0.16183(14) 0.0382(9) Uani 1 1 d . . . . .
C00F C 0.4815(2) 0.64856(19) 0.30104(14) 0.0388(9) Uani 1 1 d . . . . .
C30 C 0.5999(2) 0.73442(19) 0.19533(15) 0.0401(9) Uani 1 1 d . . . . .
C00H C 0.4648(2) 0.58467(19) 0.14732(14) 0.0401(9) Uani 1 1 d . . . . .
C00I C 0.2983(3) 0.76669(18) 0.27598(15) 0.0407(9) Uani 1 1 d . . . . .
O00J O 0.2982(3) 1.06063(19) 0.23798(18) 0.1030(13) Uani 1 1 d . . . . .
C00K C 0.3448(3) 0.7162(2) 0.42383(15) 0.0458(10) Uani 1 1 d . . . . .
C00L C 0.3579(3) 0.5902(2) 0.45671(14) 0.0426(9) Uani 1 1 d . . . . .
O7 O 0.6488(3) 0.8108(2) 0.07146(14) 0.1042(14) Uani 1 1 d . . . . .
C00N C 0.5913(3) 0.5364(2) 0.18972(15) 0.0449(10) Uani 1 1 d . . . . .
C00O C 0.4886(3) 0.57366(19) 0.31228(15) 0.0456(10) Uani 1 1 d . . . . .
H00O H 0.5149 0.5393 0.2926 0.055 Uiso 1 1 calc R . . . .
C00P C 0.3692(3) 0.8831(2) 0.19652(14) 0.0454(10) Uani 1 1 d . . . . .
C00Q C 0.1935(3) 0.7765(2) 0.12697(16) 0.0497(10) Uani 1 1 d . . . . .
C00R C 0.3741(2) 0.6453(2) 0.41633(14) 0.0417(9) Uani 1 1 d . . . . .
C00S C 0.1914(3) 0.75152(19) 0.21837(16) 0.0439(10) Uani 1 1 d . . . . .
C00T C 0.5051(3) 0.8064(2) 0.34984(15) 0.0466(10) Uani 1 1 d . . . . .
C00U C 0.4499(3) 0.5625(2) 0.35672(16) 0.0473(10) Uani 1 1 d . . . . .
H00U H 0.4458 0.5187 0.3735 0.057 Uiso 1 1 calc R . . . .
C00V C 0.2300(3) 0.7355(2) 0.30223(16) 0.0486(10) Uani 1 1 d . . . . .
H00V H 0.2302 0.7235 0.3372 0.058 Uiso 1 1 calc R . . . .
C00W C 0.3543(3) 0.6555(2) 0.12347(15) 0.0475(10) Uani 1 1 d . . . . .
H00W H 0.3043 0.6732 0.1076 0.057 Uiso 1 1 calc R . . . .
C00X C 0.3901(3) 0.5912(2) 0.11477(15) 0.0472(10) Uani 1 1 d . . . . .
H00X H 0.3692 0.5569 0.0913 0.057 Uiso 1 1 calc R . . . .
C00Y C 0.1505(3) 0.7522(2) 0.17045(17) 0.0479(10) Uani 1 1 d . . . . .
C00Z C 0.5228(2) 0.53104(19) 0.15233(15) 0.0430(9) Uani 1 1 d . . . . .
C010 C 0.2904(3) 0.5424(2) 0.45016(15) 0.0486(10) Uani 1 1 d . . . . .
C011 C 0.6703(3) 0.5836(2) 0.25306(16) 0.0514(11) Uani 1 1 d . . . . .
C012 C 0.1652(3) 0.7266(2) 0.26677(16) 0.0503(10) Uani 1 1 d . . . . .
H012 H 0.1124 0.7075 0.2730 0.060 Uiso 1 1 calc R . . . .
C013 C 0.5147(3) 0.4676(2) 0.11682(17) 0.0524(11) Uani 1 1 d . . . . .
C014 C 0.6062(3) 0.7461(2) 0.14309(16) 0.0517(11) Uani 1 1 d . . . . .
H014 H 0.5809 0.7138 0.1196 0.062 Uiso 1 1 calc R . . . .
C015 C 0.3144(3) 0.9360(2) 0.21271(16) 0.0528(11) Uani 1 1 d . . . . .
H015 H 0.2572 0.9258 0.2158 0.063 Uiso 1 1 calc R . . . .
C016 C 0.2781(3) 0.4923(2) 0.48864(17) 0.0576(12) Uani 1 1 d . . . . .
H016 H 0.2330 0.4604 0.4845 0.069 Uiso 1 1 calc R . . . .
C017 C 0.2985(3) 0.8165(2) 0.08327(17) 0.0577(12) Uani 1 1 d . . . . .
C018 C 0.4117(3) 0.5869(2) 0.50129(17) 0.0579(12) Uani 1 1 d . . . . .
C019 C 0.6530(3) 0.4869(2) 0.20456(19) 0.0642(13) Uani 1 1 d . . . . .
H019 H 0.6596 0.4416 0.1903 0.077 Uiso 1 1 calc R . . . .
C01A C 0.1672(3) 0.7763(3) 0.07504(18) 0.0663(13) Uani 1 1 d . . . . .
H01A H 0.1144 0.7619 0.0611 0.080 Uiso 1 1 calc R . . . .
C01B C 0.3221(3) 0.8291(2) 0.40560(17) 0.0577(12) Uani 1 1 d . . . . .
C01C C 0.6387(3) 0.7839(2) 0.22926(18) 0.0566(11) Uani 1 1 d . . . . .
H01C H 0.6345 0.7782 0.2648 0.068 Uiso 1 1 calc R . . . .
C01D C 0.5588(3) 0.4676(3) 0.07176(18) 0.0616(12) Uani 1 1 d . . . . .
C01E C 0.5191(3) 0.8723(2) 0.32626(17) 0.0597(12) Uani 1 1 d . . . . .
H01E H 0.4768 0.8923 0.3043 0.072 Uiso 1 1 calc R . . . .
C01F C 0.6495(3) 0.8050(2) 0.12438(19) 0.0636(13) Uani 1 1 d . . . . .
C01G C 0.2810(3) 0.8160(3) 0.4497(2) 0.0734(15) Uani 1 1 d . . . . .
H01G H 0.2496 0.8484 0.4681 0.088 Uiso 1 1 calc R . . . .
C01H C 0.0615(3) 0.7257(2) 0.16265(17) 0.0554(11) Uani 1 1 d . . . . .
C01I C 0.0464(3) 0.6532(2) 0.15180(18) 0.0585(12) Uani 1 1 d . . . . .
C01J C 0.7033(3) 0.5168(3) 0.2444(2) 0.0705(14) Uani 1 1 d . . . . .
H01J H 0.7501 0.4959 0.2618 0.085 Uiso 1 1 calc R . . . .
C01K C 0.3303(3) 0.4884(2) 0.53269(18) 0.0627(13) Uani 1 1 d . . . . .
C01L C 0.2954(3) 0.7447(2) 0.46176(18) 0.0661(13) Uani 1 1 d . . . . .
H01L H 0.2757 0.7203 0.4901 0.079 Uiso 1 1 calc R . . . .
C01M C 0.3458(4) 1.0047(2) 0.22428(18) 0.0658(14) Uani 1 1 d . . . . .
C01N C 0.2337(4) 0.8012(3) 0.04773(19) 0.0710(14) Uani 1 1 d . . . . .
H01N H 0.2344 0.8067 0.0120 0.085 Uiso 1 1 calc R . . . .
B35 B 0.3328(3) 0.8050(2) 0.18316(17) 0.0420(11) Uani 1 1 d . . . . .
B34 B 0.4192(3) 0.7627(2) 0.34133(16) 0.0399(10) Uani 1 1 d . . . . .
C01Q C 0.4537(3) 0.9005(2) 0.19300(19) 0.0643(13) Uani 1 1 d . . . . .
H01Q H 0.4910 0.8656 0.1823 0.077 Uiso 1 1 calc R . . . .
B01R B 0.5479(3) 0.6671(2) 0.21517(17) 0.0391(10) Uani 1 1 d . . . . .
C01S C 0.6885(3) 0.8522(3) 0.1588(2) 0.0741(15) Uani 1 1 d . . . . .
H01S H 0.7182 0.8914 0.1468 0.089 Uiso 1 1 calc R . . . .
C01T C 0.3959(3) 0.5358(3) 0.53814(19) 0.0712(14) Uani 1 1 d . . . . .
H01T H 0.4315 0.5337 0.5680 0.085 Uiso 1 1 calc R . . . .
C01U C 0.5956(4) 0.9083(3) 0.3353(2) 0.0757(15) Uani 1 1 d . . . . .
H01U H 0.6041 0.9521 0.3192 0.091 Uiso 1 1 calc R . . . .
C01V C 0.5704(3) 0.7789(3) 0.38158(18) 0.0678(14) Uani 1 1 d . . . . .
H01V H 0.5628 0.7350 0.3977 0.081 Uiso 1 1 calc R . . . .
C01W C 0.6830(3) 0.8409(2) 0.2110(2) 0.0700(14) Uani 1 1 d . . . . .
H01W H 0.7098 0.8725 0.2344 0.084 Uiso 1 1 calc R . . . .
C01X C 0.4600(3) 0.4119(2) 0.1280(2) 0.0686(14) Uani 1 1 d . . . . .
C01Y C 0.1180(3) 0.6006(2) 0.1468(2) 0.0776(15) Uani 1 1 d . . . . .
H01B H 0.1419 0.6065 0.1136 0.116 Uiso 1 1 calc GR . . . .
H01D H 0.0968 0.5527 0.1497 0.116 Uiso 1 1 calc GR . . . .
H01F H 0.1610 0.6091 0.1738 0.116 Uiso 1 1 calc GR . . . .
C01Z C -0.0064(3) 0.7734(3) 0.1644(2) 0.0729(14) Uani 1 1 d . . . . .
C020 C 0.4307(4) 1.0195(3) 0.2206(2) 0.0805(16) Uani 1 1 d . . . . .
H020 H 0.4510 1.0650 0.2290 0.097 Uiso 1 1 calc R . . . .
O8 O 0.7060(3) 0.7794(3) 0.4217(2) 0.161(3) Uani 1 1 d . . . . .
C022 C 0.5448(4) 0.4111(3) 0.0375(2) 0.0825(17) Uani 1 1 d . . . . .
H022 H 0.5741 0.4104 0.0072 0.099 Uiso 1 1 calc R . . . .
C023 C 0.4848(4) 0.9689(3) 0.2050(2) 0.0845(17) Uani 1 1 d . . . . .
H023 H 0.5420 0.9795 0.2023 0.101 Uiso 1 1 calc R . . . .
C024 C -0.0367(3) 0.6301(3) 0.1449(2) 0.0814(16) Uani 1 1 d . . . . .
H024 H -0.0472 0.5818 0.1385 0.098 Uiso 1 1 calc R . . . .
C025 C 0.2307(4) 0.5450(3) 0.40313(19) 0.0866(18) Uani 1 1 d . . . . .
H02A H 0.2175 0.5940 0.3948 0.130 Uiso 1 1 calc GR . . . .
H02B H 0.1795 0.5199 0.4100 0.130 Uiso 1 1 calc GR . . . .
H02C H 0.2568 0.5229 0.3745 0.130 Uiso 1 1 calc GR . . . .
C026 C 0.4900(4) 0.3566(3) 0.0462(3) 0.089(2) Uani 1 1 d . . . . .
C027 C 0.6203(4) 0.5259(3) 0.0597(2) 0.0856(17) Uani 1 1 d . . . . .
H02D H 0.5922 0.5714 0.0603 0.128 Uiso 1 1 calc GR . . . .
H02E H 0.6412 0.5180 0.0260 0.128 Uiso 1 1 calc GR . . . .
H02F H 0.6669 0.5256 0.0851 0.128 Uiso 1 1 calc GR . . . .
C028 C 0.4859(4) 0.6375(3) 0.5095(2) 0.093(2) Uani 1 1 d . . . . .
H02G H 0.5147 0.6419 0.4779 0.139 Uiso 1 1 calc GR . . . .
H02H H 0.5244 0.6190 0.5363 0.139 Uiso 1 1 calc GR . . . .
H02I H 0.4657 0.6836 0.5197 0.139 Uiso 1 1 calc GR . . . .
C029 C 0.4492(4) 0.3570(3) 0.0918(3) 0.0889(18) Uani 1 1 d . . . . .
H029 H 0.4131 0.3192 0.0987 0.107 Uiso 1 1 calc R . . . .
C02A C 0.6587(4) 0.8800(3) 0.3676(2) 0.0907(19) Uani 1 1 d . . . . .
H02J H 0.7091 0.9049 0.3741 0.109 Uiso 1 1 calc R . . . .
C02B C -0.1044(4) 0.6761(4) 0.1470(3) 0.0972(19) Uani 1 1 d . . . . .
C02C C 0.6464(4) 0.8144(4) 0.3901(2) 0.094(2) Uani 1 1 d . . . . .
C02D C 0.4137(4) 0.4103(3) 0.1778(3) 0.105(2) Uani 1 1 d . . . . .
H02K H 0.4501 0.4284 0.2057 0.157 Uiso 1 1 calc GR . . . .
H02L H 0.3977 0.3620 0.1853 0.157 Uiso 1 1 calc GR . . . .
H02M H 0.3637 0.4396 0.1740 0.157 Uiso 1 1 calc GR . . . .
C02E C 0.3139(4) 0.4337(3) 0.5749(2) 0.107(2) Uani 1 1 d . . . . .
H02N H 0.2542 0.4244 0.5753 0.161 Uiso 1 1 calc GR . . . .
H02O H 0.3339 0.4524 0.6079 0.161 Uiso 1 1 calc GR . . . .
H02P H 0.3433 0.3901 0.5680 0.161 Uiso 1 1 calc GR . . . .
C02F C -0.0881(4) 0.7469(4) 0.1570(3) 0.102(2) Uani 1 1 d . . . . .
H02Q H -0.1335 0.7784 0.1588 0.123 Uiso 1 1 calc R . . . .
C02G C 0.2138(4) 1.0482(4) 0.2497(3) 0.110(2) Uani 1 1 d . . . . .
H02R H 0.1827 1.0304 0.2195 0.165 Uiso 1 1 calc GR . . . .
H02S H 0.1887 1.0922 0.2605 0.165 Uiso 1 1 calc GR . . . .
H02T H 0.2122 1.0136 0.2771 0.165 Uiso 1 1 calc GR . . . .
C02H C 0.0088(4) 0.8521(3) 0.1749(3) 0.112(2) Uani 1 1 d . . . . .
H02U H 0.0351 0.8580 0.2090 0.167 Uiso 1 1 calc GR . . . .
H02V H -0.0443 0.8772 0.1726 0.167 Uiso 1 1 calc GR . . . .
H02W H 0.0454 0.8710 0.1497 0.167 Uiso 1 1 calc GR . . . .
C02I C 0.6718(6) 0.8757(3) 0.0502(3) 0.138(3) Uani 1 1 d . . . . .
H02X H 0.6635 0.8735 0.0131 0.208 Uiso 1 1 calc GR . . . .
H02Y H 0.7304 0.8853 0.0594 0.208 Uiso 1 1 calc GR . . . .
H H 0.6373 0.9133 0.0632 0.208 Uiso 1 1 calc GR . . . .
C02J C 0.4749(5) 0.2961(4) 0.0072(3) 0.150(4) Uani 1 1 d . . . . .
H02Z H 0.4173 0.2977 -0.0066 0.225 Uiso 1 1 calc GR . . . .
HA H 0.4854 0.2509 0.0241 0.225 Uiso 1 1 calc GR . . . .
HB H 0.5125 0.3015 -0.0205 0.225 Uiso 1 1 calc GR . . . .
C02K C -0.1942(4) 0.6483(5) 0.1376(4) 0.166(4) Uani 1 1 d . . . . .
H02 H -0.1934 0.5969 0.1360 0.248 Uiso 1 1 calc GR . . . .
HC H -0.2180 0.6671 0.1055 0.248 Uiso 1 1 calc GR . . . .
HD H -0.2281 0.6633 0.1655 0.248 Uiso 1 1 calc GR . . . .
C02L C 0.7814(6) 0.8178(7) 0.4357(5) 0.267(8) Uani 1 1 d . . . . .
H0AA H 0.8143 0.8237 0.4058 0.401 Uiso 1 1 calc GR . . . .
HE H 0.8140 0.7918 0.4619 0.401 Uiso 1 1 calc GR . . . .
HF H 0.7670 0.8640 0.4490 0.401 Uiso 1 1 calc GR . . . .


_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
Cl01 C011 1.697(5) . ?
Cl02 C01B 1.710(5) . ?
Cl03 C017 1.698(6) . ?
O004 C00E 1.288(4) . ?
O004 B35 1.493(5) . ?
O005 C00I 1.301(5) . ?
O005 B34 1.483(6) . ?
O006 C00F 1.291(5) . ?
O006 B01R 1.499(6) . ?
N007 C31 1.404(5) . ?
N007 C00F 1.342(5) . ?
N007 B34 1.565(5) . ?
N008 C00E 1.349(5) . ?
N008 C00H 1.401(5) . ?
N008 B01R 1.550(6) . ?
N009 C00N 1.391(5) . ?
N009 C011 1.357(6) . ?
N009 B01R 1.562(5) . ?
N00A C00I 1.343(5) . ?
N00A C00S 1.399(5) . ?
N00A B35 1.563(6) . ?
N00B C00K 1.391(5) . ?
N00B C01B 1.347(5) . ?
N00B B34 1.572(6) . ?
N00C C00Q 1.384(6) . ?
N00C C017 1.357(6) . ?
N00C B35 1.558(6) . ?
C31 C00R 1.353(6) . ?
C31 C00U 1.421(6) . ?
C00E C00W 1.434(6) . ?
C00F C00O 1.432(5) . ?
C30 C014 1.376(6) . ?
C30 C01C 1.394(6) . ?
C30 B01R 1.601(6) . ?
C00H C00X 1.417(6) . ?
C00H C00Z 1.360(5) . ?
C00I C00V 1.430(6) . ?
O00J C01M 1.345(6) . ?
O00J C02G 1.403(7) . ?
C00K C00R 1.419(6) . ?
C00K C01L 1.390(6) . ?
C00L C00R 1.498(5) . ?
C00L C010 1.393(6) . ?
C00L C018 1.396(6) . ?
O7 C01F 1.371(6) . ?
O7 C02I 1.388(7) . ?
C00N C00Z 1.415(6) . ?
C00N C019 1.382(6) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.345(6) . ?
C00P C015 1.393(6) . ?
C00P B35 1.598(6) . ?
C00P C01Q 1.381(7) . ?
C00Q C00Y 1.418(6) . ?
C00Q C01A 1.383(6) . ?
C00S C00Y 1.366(6) . ?
C00S C012 1.416(6) . ?
C00T C01E 1.397(6) . ?
C00T B34 1.588(6) . ?
C00T C01V 1.382(6) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C012 1.346(6) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.351(6) . ?
C00X H00X 0.9300 . ?
C00Y C01H 1.495(6) . ?
C00Z C013 1.499(6) . ?
C010 C016 1.387(6) . ?
C010 C025 1.499(7) . ?
C011 C01J 1.375(6) . ?
C012 H012 0.9300 . ?
C013 C01D 1.388(7) . ?
C013 C01X 1.394(7) . ?
C014 H014 0.9300 . ?
C014 C01F 1.395(6) . ?
C015 H015 0.9300 . ?
C015 C01M 1.403(6) . ?
C016 H016 0.9300 . ?
C016 C01K 1.372(7) . ?
C017 C01N 1.369(7) . ?
C018 C01T 1.379(6) . ?
C018 C028 1.512(7) . ?
C019 H019 0.9300 . ?
C019 C01J 1.383(7) . ?
C01A H01A 0.9300 . ?
C01A C01N 1.377(7) . ?
C01B C01G 1.364(7) . ?
C01C H01C 0.9300 . ?
C01C C01W 1.371(6) . ?
C01D C022 1.387(7) . ?
C01D C027 1.504(7) . ?
C01E H01E 0.9300 . ?
C01E C01U 1.393(7) . ?
C01F C01S 1.374(7) . ?
C01G H01G 0.9300 . ?
C01G C01L 1.383(7) . ?
C01H C01I 1.400(6) . ?
C01H C01Z 1.396(6) . ?
C01I C01Y 1.509(7) . ?
C01I C024 1.385(7) . ?
C01J H01J 0.9300 . ?
C01K C01T 1.365(7) . ?
C01K C02E 1.526(6) . ?
C01L H01L 0.9300 . ?
C01M C020 1.376(8) . ?
C01N H01N 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C023 1.399(7) . ?
C01S H01S 0.9300 . ?
C01S C01W 1.373(7) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C02A 1.370(8) . ?
C01V H01V 0.9300 . ?
C01V C02C 1.379(7) . ?
C01W H01W 0.9300 . ?
C01X C029 1.393(7) . ?
C01X C02D 1.514(8) . ?
C01Y H01B 0.9600 . ?
C01Y H01D 0.9600 . ?
C01Y H01F 0.9600 . ?
C01Z C02F 1.386(8) . ?
C01Z C02H 1.511(8) . ?
C020 H020 0.9300 . ?
C020 C023 1.350(7) . ?
O8 C02C 1.377(7) . ?
O8 C02L 1.421(8) . ?
C022 H022 0.9300 . ?
C022 C026 1.364(9) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C02B 1.374(8) . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?
C026 C029 1.371(9) . ?
C026 C02J 1.525(7) . ?
C027 H02D 0.9600 . ?
C027 H02E 0.9600 . ?
C027 H02F 0.9600 . ?
C028 H02G 0.9600 . ?
C028 H02H 0.9600 . ?
C028 H02I 0.9600 . ?
C029 H029 0.9300 . ?
C02A H02J 0.9300 . ?
C02A C02C 1.376(8) . ?
C02B C02F 1.369(9) . ?
C02B C02K 1.519(8) . ?
C02D H02K 0.9600 . ?
C02D H02L 0.9600 . ?
C02D H02M 0.9600 . ?
C02E H02N 0.9600 . ?
C02E H02O 0.9600 . ?
C02E H02P 0.9600 . ?
C02F H02Q 0.9300 . ?
C02G H02R 0.9600 . ?
C02G H02S 0.9600 . ?
C02G H02T 0.9600 . ?
C02H H02U 0.9600 . ?
C02H H02V 0.9600 . ?
C02H H02W 0.9600 . ?
C02I H02X 0.9600 . ?
C02I H02Y 0.9600 . ?
C02I H 0.9600 . ?
C02J H02Z 0.9600 . ?
C02J HA 0.9600 . ?
C02J HB 0.9600 . ?
C02K H02 0.9600 . ?
C02K HC 0.9600 . ?
C02K HD 0.9600 . ?
C02L H0AA 0.9600 . ?
C02L HE 0.9600 . ?
C02L HF 0.9600 . ?

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
C00E O004 B35 128.9(3) . . ?
C00I O005 B34 126.0(3) . . ?
C00F O006 B01R 129.8(3) . . ?
C31 N007 B34 125.8(3) . . ?
C00F N007 C31 108.1(3) . . ?
C00F N007 B34 125.7(3) . . ?
C00E N008 C00H 107.8(3) . . ?
C00E N008 B01R 125.7(3) . . ?
C00H N008 B01R 126.1(3) . . ?
C00N N009 B01R 125.7(3) . . ?
C011 N009 C00N 105.7(3) . . ?
C011 N009 B01R 128.5(3) . . ?
C00I N00A C00S 107.3(4) . . ?
C00I N00A B35 125.8(4) . . ?
C00S N00A B35 126.9(3) . . ?
C00K N00B B34 125.4(3) . . ?
C01B N00B C00K 105.9(4) . . ?
C01B N00B B34 128.5(3) . . ?
C00Q N00C B35 126.2(4) . . ?
C017 N00C C00Q 105.8(4) . . ?
C017 N00C B35 127.7(4) . . ?
N007 C31 C00U 106.7(3) . . ?
C00R C31 N007 121.8(4) . . ?
C00R C31 C00U 131.5(4) . . ?
O004 C00E N008 118.7(3) . . ?
O004 C00E C00W 132.0(4) . . ?
N008 C00E C00W 109.2(3) . . ?
O006 C00F N007 118.3(3) . . ?
O006 C00F C00O 132.4(4) . . ?
N007 C00F C00O 109.3(3) . . ?
C014 C30 C01C 117.4(4) . . ?
C014 C30 B01R 120.2(3) . . ?
C01C C30 B01R 122.4(4) . . ?
N008 C00H C00X 107.4(3) . . ?
C00Z C00H N008 121.6(4) . . ?
C00Z C00H C00X 131.0(4) . . ?
O005 C00I N00A 118.9(4) . . ?
O005 C00I C00V 131.4(4) . . ?
N00A C00I C00V 109.6(4) . . ?
C01M O00J C02G 118.7(5) . . ?
N00B C00K C00R 120.9(4) . . ?
C01L C00K N00B 108.4(4) . . ?
C01L C00K C00R 130.7(4) . . ?
C010 C00L C00R 120.9(4) . . ?
C010 C00L C018 120.0(4) . . ?
C018 C00L C00R 119.1(4) . . ?
C01F O7 C02I 118.5(5) . . ?
N009 C00N C00Z 120.8(3) . . ?
C019 C00N N009 108.9(4) . . ?
C019 C00N C00Z 130.2(4) . . ?
C00F C00O H00O 126.6 . . ?
C00U C00O C00F 106.9(3) . . ?
C00U C00O H00O 126.6 . . ?
C015 C00P B35 119.4(4) . . ?
C01Q C00P C015 118.1(4) . . ?
C01Q C00P B35 122.6(4) . . ?
N00C C00Q C00Y 121.4(4) . . ?
C01A C00Q N00C 109.0(4) . . ?
C01A C00Q C00Y 129.5(5) . . ?
C31 C00R C00K 120.4(3) . . ?
C31 C00R C00L 121.0(4) . . ?
C00K C00R C00L 118.5(4) . . ?
N00A C00S C012 107.7(4) . . ?
C00Y C00S N00A 121.1(4) . . ?
C00Y C00S C012 131.1(4) . . ?
C01E C00T B34 123.1(4) . . ?
C01V C00T C01E 117.1(4) . . ?
C01V C00T B34 119.7(4) . . ?
C31 C00U H00U 125.5 . . ?
C00O C00U C31 108.9(3) . . ?
C00O C00U H00U 125.5 . . ?
C00I C00V H00V 126.5 . . ?
C012 C00V C00I 107.0(4) . . ?
C012 C00V H00V 126.5 . . ?
C00E C00W H00W 126.6 . . ?
C00X C00W C00E 106.9(4) . . ?
C00X C00W H00W 126.6 . . ?
C00H C00X H00X 125.7 . . ?
C00W C00X C00H 108.7(3) . . ?
C00W C00X H00X 125.7 . . ?
C00Q C00Y C01H 119.0(4) . . ?
C00S C00Y C00Q 119.9(4) . . ?
C00S C00Y C01H 121.0(4) . . ?
C00H C00Z C00N 120.0(4) . . ?
C00H C00Z C013 119.2(4) . . ?
C00N C00Z C013 120.7(3) . . ?
C00L C010 C025 121.5(4) . . ?
C016 C010 C00L 118.7(4) . . ?
C016 C010 C025 119.8(4) . . ?
N009 C011 Cl01 122.2(3) . . ?
N009 C011 C01J 111.3(4) . . ?
C01J C011 Cl01 126.5(4) . . ?
C00S C012 H012 125.8 . . ?
C00V C012 C00S 108.3(4) . . ?
C00V C012 H012 125.8 . . ?
C01D C013 C00Z 118.9(4) . . ?
C01D C013 C01X 121.2(4) . . ?
C01X C013 C00Z 119.8(4) . . ?
C30 C014 H014 119.1 . . ?
C30 C014 C01F 121.8(4) . . ?
C01F C014 H014 119.1 . . ?
C00P C015 H015 120.2 . . ?
C00P C015 C01M 119.7(5) . . ?
C01M C015 H015 120.2 . . ?
C010 C016 H016 119.0 . . ?
C01K C016 C010 122.0(4) . . ?
C01K C016 H016 119.0 . . ?
N00C C017 Cl03 122.3(4) . . ?
N00C C017 C01N 110.9(5) . . ?
C01N C017 Cl03 126.7(4) . . ?
C00L C018 C028 121.5(4) . . ?
C01T C018 C00L 118.4(4) . . ?
C01T C018 C028 120.1(4) . . ?
C00N C019 H019 126.1 . . ?
C00N C019 C01J 107.8(4) . . ?
C01J C019 H019 126.1 . . ?
C00Q C01A H01A 126.3 . . ?
C01N C01A C00Q 107.4(5) . . ?
C01N C01A H01A 126.3 . . ?
N00B C01B Cl02 121.9(4) . . ?
N00B C01B C01G 111.8(4) . . ?
C01G C01B Cl02 126.3(4) . . ?
C30 C01C H01C 119.6 . . ?
C01W C01C C30 120.9(4) . . ?
C01W C01C H01C 119.6 . . ?
C013 C01D C027 122.1(4) . . ?
C022 C01D C013 117.8(5) . . ?
C022 C01D C027 120.1(5) . . ?
C00T C01E H01E 119.7 . . ?
C01U C01E C00T 120.6(5) . . ?
C01U C01E H01E 119.7 . . ?
O7 C01F C014 115.5(4) . . ?
O7 C01F C01S 125.0(4) . . ?
C01S C01F C014 119.5(4) . . ?
C01B C01G H01G 126.8 . . ?
C01B C01G C01L 106.4(4) . . ?
C01L C01G H01G 126.8 . . ?
C01I C01H C00Y 119.7(4) . . ?
C01Z C01H C00Y 120.2(4) . . ?
C01Z C01H C01I 120.1(4) . . ?
C01H C01I C01Y 121.8(4) . . ?
C024 C01I C01H 118.5(4) . . ?
C024 C01I C01Y 119.7(5) . . ?
C011 C01J C019 106.3(4) . . ?
C011 C01J H01J 126.9 . . ?
C019 C01J H01J 126.9 . . ?
C016 C01K C02E 120.8(5) . . ?
C01T C01K C016 118.0(4) . . ?
C01T C01K C02E 121.2(5) . . ?
C00K C01L H01L 126.2 . . ?
C01G C01L C00K 107.5(4) . . ?
C01G C01L H01L 126.2 . . ?
O00J C01M C015 124.8(5) . . ?
O00J C01M C020 115.0(5) . . ?
C020 C01M C015 120.2(4) . . ?
C017 C01N C01A 106.9(5) . . ?
C017 C01N H01N 126.6 . . ?
C01A C01N H01N 126.6 . . ?
O004 B35 N00A 106.9(3) . . ?
O004 B35 N00C 111.0(3) . . ?
O004 B35 C00P 108.1(4) . . ?
N00A B35 C00P 112.5(3) . . ?
N00C B35 N00A 104.5(4) . . ?
N00C B35 C00P 113.7(3) . . ?
O005 B34 N007 108.5(3) . . ?
O005 B34 N00B 110.9(4) . . ?
O005 B34 C00T 109.5(3) . . ?
N007 B34 N00B 104.6(3) . . ?
N007 B34 C00T 111.3(3) . . ?
N00B B34 C00T 112.0(3) . . ?
C00P C01Q H01Q 119.0 . . ?
C00P C01Q C023 122.0(5) . . ?
C023 C01Q H01Q 119.0 . . ?
O006 B01R N008 107.7(3) . . ?
O006 B01R N009 111.8(3) . . ?
O006 B01R C30 107.2(3) . . ?
N008 B01R N009 104.7(3) . . ?
N008 B01R C30 111.8(3) . . ?
N009 B01R C30 113.5(3) . . ?
C01F C01S H01S 120.4 . . ?
C01W C01S C01F 119.1(4) . . ?
C01W C01S H01S 120.4 . . ?
C018 C01T H01T 118.6 . . ?
C01K C01T C018 122.8(5) . . ?
C01K C01T H01T 118.6 . . ?
C01E C01U H01U 119.6 . . ?
C02A C01U C01E 120.8(5) . . ?
C02A C01U H01U 119.6 . . ?
C00T C01V H01V 118.9 . . ?
C02C C01V C00T 122.2(5) . . ?
C02C C01V H01V 118.9 . . ?
C01C C01W C01S 121.2(5) . . ?
C01C C01W H01W 119.4 . . ?
C01S C01W H01W 119.4 . . ?
C013 C01X C02D 121.6(4) . . ?
C029 C01X C013 117.7(5) . . ?
C029 C01X C02D 120.7(5) . . ?
C01I C01Y H01B 109.5 . . ?
C01I C01Y H01D 109.5 . . ?
C01I C01Y H01F 109.5 . . ?
H01B C01Y H01D 109.5 . . ?
H01B C01Y H01F 109.5 . . ?
H01D C01Y H01F 109.5 . . ?
C01H C01Z C02H 120.7(5) . . ?
C02F C01Z C01H 118.6(5) . . ?
C02F C01Z C02H 120.6(5) . . ?
C01M C020 H020 119.5 . . ?
C023 C020 C01M 121.0(5) . . ?
C023 C020 H020 119.5 . . ?
C02C O8 C02L 116.7(6) . . ?
C01D C022 H022 118.6 . . ?
C026 C022 C01D 122.9(6) . . ?
C026 C022 H022 118.6 . . ?
C01Q C023 H023 120.5 . . ?
C020 C023 C01Q 119.0(6) . . ?
C020 C023 H023 120.5 . . ?
C01I C024 H024 118.9 . . ?
C02B C024 C01I 122.3(5) . . ?
C02B C024 H024 118.9 . . ?
C010 C025 H02A 109.5 . . ?
C010 C025 H02B 109.5 . . ?
C010 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C022 C026 C029 118.0(5) . . ?
C022 C026 C02J 121.5(7) . . ?
C029 C026 C02J 120.5(7) . . ?
C01D C027 H02D 109.5 . . ?
C01D C027 H02E 109.5 . . ?
C01D C027 H02F 109.5 . . ?
H02D C027 H02E 109.5 . . ?
H02D C027 H02F 109.5 . . ?
H02E C027 H02F 109.5 . . ?
C018 C028 H02G 109.5 . . ?
C018 C028 H02H 109.5 . . ?
C018 C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C01X C029 H029 118.8 . . ?
C026 C029 C01X 122.3(6) . . ?
C026 C029 H029 118.8 . . ?
C01U C02A H02J 120.4 . . ?
C01U C02A C02C 119.2(5) . . ?
C02C C02A H02J 120.4 . . ?
C024 C02B C02K 120.1(7) . . ?
C02F C02B C024 118.2(5) . . ?
C02F C02B C02K 121.6(6) . . ?
O8 C02C C01V 115.4(5) . . ?
C02A C02C C01V 120.1(6) . . ?
C02A C02C O8 124.5(5) . . ?
C01X C02D H02K 109.5 . . ?
C01X C02D H02L 109.5 . . ?
C01X C02D H02M 109.5 . . ?
H02K C02D H02L 109.5 . . ?
H02K C02D H02M 109.5 . . ?
H02L C02D H02M 109.5 . . ?
C01K C02E H02N 109.5 . . ?
C01K C02E H02O 109.5 . . ?
C01K C02E H02P 109.5 . . ?
H02N C02E H02O 109.5 . . ?
H02N C02E H02P 109.5 . . ?
H02O C02E H02P 109.5 . . ?
C01Z C02F H02Q 118.9 . . ?
C02B C02F C01Z 122.3(5) . . ?
C02B C02F H02Q 118.9 . . ?
O00J C02G H02R 109.5 . . ?
O00J C02G H02S 109.5 . . ?
O00J C02G H02T 109.5 . . ?
H02R C02G H02S 109.5 . . ?
H02R C02G H02T 109.5 . . ?
H02S C02G H02T 109.5 . . ?
C01Z C02H H02U 109.5 . . ?
C01Z C02H H02V 109.5 . . ?
C01Z C02H H02W 109.5 . . ?
H02U C02H H02V 109.5 . . ?
H02U C02H H02W 109.5 . . ?
H02V C02H H02W 109.5 . . ?
O7 C02I H02X 109.5 . . ?
O7 C02I H02Y 109.5 . . ?
O7 C02I H 109.5 . . ?
H02X C02I H02Y 109.5 . . ?
H02X C02I H 109.5 . . ?
H02Y C02I H 109.5 . . ?
C026 C02J H02Z 109.5 . . ?
C026 C02J HA 109.5 . . ?
C026 C02J HB 109.5 . . ?
H02Z C02J HA 109.5 . . ?
H02Z C02J HB 109.5 . . ?
HA C02J HB 109.5 . . ?
C02B C02K H02 109.5 . . ?
C02B C02K HC 109.5 . . ?
C02B C02K HD 109.5 . . ?
H02 C02K HC 109.5 . . ?
H02 C02K HD 109.5 . . ?
HC C02K HD 109.5 . . ?
O8 C02L H0AA 109.5 . . ?
O8 C02L HE 109.5 . . ?
O8 C02L HF 109.5 . . ?
H0AA C02L HE 109.5 . . ?
H0AA C02L HF 109.5 . . ?
HE C02L HF 109.5 . . ?

#_shelx_res_file                  


####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1915582'
loop_
_audit_author_name
_audit_author_address
'Zhu zhaoyang'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2019-04-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 B2 Cl2 N4 O4'
_chemical_formula_sum            'C50 H44 B2 Cl2 N4 O4'
_chemical_formula_weight         857.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   24.9180(13)
_cell_length_b                   13.8086(6)
_cell_length_c                   14.4975(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.175(3)
_cell_angle_gamma                90
_cell_volume                     4550.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0682 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9559.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            93718
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      300.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4069
_reflns_number_total             5232
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+3.7714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C28(H28)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N0AA N 0.11243(6) 0.32099(9) -0.04937(9) 0.0356(3) Uani 1 1 d . . . . .
N3 N 0.06392(5) 0.33238(9) -0.23571(9) 0.0337(3) Uani 1 1 d . . . . .
C4 C 0.14666(7) 0.40037(11) -0.05046(12) 0.0359(3) Uani 1 1 d . . . . .
C5 C 0.14184(7) 0.44369(11) -0.14153(12) 0.0348(3) Uani 1 1 d . . . . .
C6 C 0.10147(7) 0.40951(11) -0.23220(12) 0.0363(3) Uani 1 1 d . . . . .
C7 C 0.17985(7) 0.52893(12) -0.13566(11) 0.0385(4) Uani 1 1 d . . . . .
C8 C 0.02757(7) 0.31918(11) -0.33279(12) 0.0358(3) Uani 1 1 d . . . . .
C9 C 0.12833(8) 0.30004(12) 0.04933(12) 0.0415(4) Uani 1 1 d . . . . .
C10 C 0.17129(8) 0.36218(14) 0.11167(13) 0.0491(4) Uani 1 1 d . . . . .
H10 H 0.1889 0.3613 0.1820 0.059 Uiso 1 1 calc R . . . .
C11 C 0.23914(8) 0.51512(15) -0.11562(13) 0.0498(4) Uani 1 1 d . . . . .
C12 C 0.09556(7) 0.16067(12) -0.15738(12) 0.0389(4) Uani 1 1 d . . . . .
B13 B 0.07004(8) 0.26400(13) -0.14547(13) 0.0347(4) Uani 1 1 d . . . . .
C14 C 0.14043(9) 0.15365(14) -0.19001(15) 0.0515(4) Uani 1 1 d . . . . .
H14 H 0.1566 0.2100 -0.2029 0.062 Uiso 1 1 calc R . . . .
C15 C 0.08624(8) 0.44084(13) -0.33290(13) 0.0475(4) Uani 1 1 d . . . . .
H15 H 0.1043 0.4905 -0.3529 0.057 Uiso 1 1 calc R . . . .
C16 C 0.04064(8) 0.38561(14) -0.39512(13) 0.0479(4) Uani 1 1 d . . . . .
H16 H 0.0217 0.3905 -0.4651 0.058 Uiso 1 1 calc R . . . .
C17 C 0.18277(8) 0.42561(13) 0.04878(13) 0.0456(4) Uani 1 1 d . . . . .
H17 H 0.2098 0.4762 0.0689 0.055 Uiso 1 1 calc R . . . .
C18 C 0.15637(9) 0.62209(13) -0.14505(13) 0.0496(4) Uani 1 1 d . . . . .
C19 C 0.27352(10) 0.5976(2) -0.10714(15) 0.0665(7) Uani 1 1 d . . . . .
H19 H 0.3131 0.5896 -0.0935 0.080 Uiso 1 1 calc R . . . .
C20 C 0.07350(9) 0.07525(13) -0.13571(19) 0.0592(5) Uani 1 1 d . . . . .
H20 H 0.0436 0.0777 -0.1131 0.071 Uiso 1 1 calc R . . . .
C21 C 0.19330(13) 0.70047(15) -0.13591(15) 0.0658(6) Uani 1 1 d . . . . .
H21 H 0.1779 0.7627 -0.1422 0.079 Uiso 1 1 calc R . . . .
C22 C 0.16173(10) 0.06490(17) -0.20389(18) 0.0643(6) Uani 1 1 d . . . . .
H22 H 0.1916 0.0622 -0.2267 0.077 Uiso 1 1 calc R . . . .
C23 C 0.25119(13) 0.68989(18) -0.11808(15) 0.0693(7) Uani 1 1 d . . . . .
C24 C 0.09586(10) -0.01380(15) -0.1477(2) 0.0779(8) Uani 1 1 d . . . . .
C25 C 0.09335(11) 0.63937(17) -0.1630(2) 0.0783(7) Uani 1 1 d . . . . .
H25A H 0.0680 0.6143 -0.2281 0.117 Uiso 1 1 calc GR . . . .
H25B H 0.0867 0.7076 -0.1608 0.117 Uiso 1 1 calc GR . . . .
H25C H 0.0851 0.6073 -0.1115 0.117 Uiso 1 1 calc GR . . . .
O26 O 0.07791(11) -0.10078(12) -0.1257(3) 0.1396(12) Uani 1 1 d . . . . .
C27 C 0.26581(10) 0.41596(19) -0.1033(2) 0.0738(7) Uani 1 1 d . . . . .
H27A H 0.2815 0.3978 -0.0333 0.111 Uiso 1 1 calc GR . . . .
H27B H 0.2968 0.4164 -0.1265 0.111 Uiso 1 1 calc GR . . . .
H27C H 0.2362 0.3703 -0.1423 0.111 Uiso 1 1 calc GR . . . .
C28 C 0.13934(11) -0.01789(16) -0.1844(2) 0.0760(7) Uani 1 1 d . . . . .
H28 H 0.1530 -0.0775 -0.1955 0.091 Uiso 1 1 calc R . . . .
C29 C 0.28945(17) 0.7767(2) -0.1132(2) 0.1163(14) Uani 1 1 d . . . . .
H29A H 0.3301 0.7598 -0.0763 0.174 Uiso 1 1 calc GR . . . .
H29B H 0.2795 0.8292 -0.0797 0.174 Uiso 1 1 calc GR . . . .
H29C H 0.2830 0.7961 -0.1805 0.174 Uiso 1 1 calc GR . . . .
C30 C 0.0362(2) -0.0997(2) -0.0827(5) 0.185(3) Uani 1 1 d . . . . .
H30A H -0.0014 -0.0802 -0.1330 0.277 Uiso 1 1 calc GR . . . .
H30B H 0.0486 -0.0548 -0.0273 0.277 Uiso 1 1 calc GR . . . .
H30C H 0.0331 -0.1633 -0.0587 0.277 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.09639(2) 0.20858(4) 0.08836(4) 0.06217(17) Uani 1 1 d . . . . .
O2 O -0.01253(5) 0.25073(8) -0.36020(9) 0.0390(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
N0AA C4 1.393(2) . ?
N0AA C9 1.351(2) . ?
N0AA B13 1.572(2) . ?
N3 C6 1.4048(19) . ?
N3 C8 1.3381(19) . ?
N3 B13 1.569(2) . ?
C4 C5 1.409(2) . ?
C4 C17 1.393(2) . ?
C5 C6 1.371(2) . ?
C5 C7 1.491(2) . ?
C6 C15 1.417(2) . ?
C7 C11 1.397(3) . ?
C7 C18 1.397(3) . ?
C8 C16 1.416(2) . ?
C8 O2 1.3132(18) . ?
C9 C10 1.381(3) . ?
C9 Cl1 1.7080(17) . ?
C10 C17 1.376(3) . ?
C11 C19 1.400(3) . ?
C11 C27 1.500(3) . ?
C12 B13 1.600(2) . ?
C12 C14 1.384(2) . ?
C12 C20 1.391(2) . ?
B13 O2 1.480(2) 2_554 ?
C14 C22 1.383(3) . ?
C15 C16 1.359(2) . ?
C18 C21 1.391(3) . ?
C18 C25 1.502(3) . ?
C19 C23 1.373(4) . ?
C20 C24 1.390(3) . ?
C21 C23 1.365(4) . ?
C22 C28 1.352(3) . ?
C23 C29 1.515(3) . ?
C24 O26 1.364(3) . ?
C24 C28 1.390(3) . ?
O26 C30 1.414(4) . ?
O2 B13 1.480(2) 2_554 ?

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
C4 N0AA B13 125.19(12) . . ?
C9 N0AA C4 105.38(13) . . ?
C9 N0AA B13 129.12(13) . . ?
C6 N3 B13 126.16(12) . . ?
C8 N3 C6 107.18(12) . . ?
C8 N3 B13 126.00(13) . . ?
N0AA C4 C5 121.81(14) . . ?
N0AA C4 C17 108.95(14) . . ?
C17 C4 C5 129.24(15) . . ?
C4 C5 C7 118.24(13) . . ?
C6 C5 C4 119.98(14) . . ?
C6 C5 C7 121.74(14) . . ?
N3 C6 C15 107.50(13) . . ?
C5 C6 N3 120.81(14) . . ?
C5 C6 C15 131.63(15) . . ?
C11 C7 C5 119.80(16) . . ?
C18 C7 C5 119.37(15) . . ?
C18 C7 C11 120.75(16) . . ?
N3 C8 C16 110.45(14) . . ?
O2 C8 N3 121.32(14) . . ?
O2 C8 C16 128.21(14) . . ?
N0AA C9 C10 111.89(15) . . ?
N0AA C9 Cl1 122.35(13) . . ?
C10 C9 Cl1 125.74(13) . . ?
C17 C10 C9 106.12(15) . . ?
C7 C11 C19 117.6(2) . . ?
C7 C11 C27 121.90(17) . . ?
C19 C11 C27 120.46(19) . . ?
C14 C12 B13 120.78(15) . . ?
C14 C12 C20 117.85(16) . . ?
C20 C12 B13 121.37(15) . . ?
N0AA B13 C12 112.93(13) . . ?
N3 B13 N0AA 103.78(12) . . ?
N3 B13 C12 110.71(13) . . ?
O2 B13 N0AA 109.10(13) 2_554 . ?
O2 B13 N3 110.80(12) 2_554 . ?
O2 B13 C12 109.41(13) 2_554 . ?
C22 C14 C12 121.59(18) . . ?
C16 C15 C6 108.10(15) . . ?
C15 C16 C8 106.76(15) . . ?
C10 C17 C4 107.66(16) . . ?
C7 C18 C25 122.00(17) . . ?
C21 C18 C7 118.2(2) . . ?
C21 C18 C25 119.8(2) . . ?
C23 C19 C11 122.7(2) . . ?
C24 C20 C12 120.43(19) . . ?
C23 C21 C18 122.8(2) . . ?
C28 C22 C14 120.2(2) . . ?
C19 C23 C29 120.7(3) . . ?
C21 C23 C19 117.90(19) . . ?
C21 C23 C29 121.3(3) . . ?
O26 C24 C20 124.3(2) . . ?
O26 C24 C28 115.8(2) . . ?
C28 C24 C20 119.9(2) . . ?
C24 O26 C30 117.7(2) . . ?
C22 C28 C24 119.9(2) . . ?
C8 O2 B13 121.88(12) . 2_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
