# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1827003'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 B2'
_chemical_formula_sum            'C56 H56 B2'
_chemical_formula_weight         750.62
_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'

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

_cell_length_a                   11.785(3)
_cell_length_b                   19.051(5)
_cell_length_c                   19.029(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.290(4)
_cell_angle_gamma                90
_cell_volume                     4265.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4594
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.262
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0749 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.9335. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.514
_diffrn_ambient_temperature      110
_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           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                5428
_reflns_number_total             9827
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.010
_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)+(0.0405P)²+2.8565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1540
_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 Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C23(H23), C25(H25), C32(H32), C34(H34), C41(H41), C43(H43),
  C50(H50), C52(H52)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 1.1423(2) 0.12105(13) 0.74873(13) 0.0205(6) Uani 1 1 d . . . . .
C2 C 1.2517(2) 0.13293(13) 0.72448(14) 0.0260(6) Uani 1 1 d . . . . .
H2 H 1.3139 0.1307 0.7568 0.031 Uiso 1 1 calc R . . . .
C3 C 1.2707(2) 0.14760(14) 0.65550(14) 0.0298(7) Uani 1 1 d . . . . .
H3 H 1.3443 0.1550 0.6419 0.036 Uiso 1 1 calc R . . . .
C4 C 1.1800(2) 0.15130(14) 0.60645(14) 0.0271(6) Uani 1 1 d . . . . .
H4 H 1.1919 0.1613 0.5596 0.033 Uiso 1 1 calc R . . . .
C5 C 1.0712(2) 0.13990(13) 0.62763(13) 0.0211(6) Uani 1 1 d . . . . .
C6 C 1.0507(2) 0.12666(12) 0.69830(13) 0.0190(5) Uani 1 1 d . . . . .
C7 C 0.8622(2) 0.18292(12) 0.67845(12) 0.0170(5) Uani 1 1 d . . . . .
C8 C 0.7830(2) 0.22579(12) 0.71089(12) 0.0170(5) Uani 1 1 d . . . . .
C9 C 0.7455(2) 0.28578(13) 0.67303(13) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.6984 0.3175 0.6944 0.026 Uiso 1 1 calc R . . . .
C10 C 0.7764(2) 0.29918(14) 0.60505(13) 0.0267(6) Uani 1 1 d . . . . .
H10 H 0.7501 0.3394 0.5816 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8464(2) 0.25263(14) 0.57212(13) 0.0263(6) Uani 1 1 d . . . . .
H11 H 0.8644 0.2600 0.5257 0.032 Uiso 1 1 calc R . . . .
C12 C 0.8890(2) 0.19529(13) 0.60895(12) 0.0209(6) Uani 1 1 d . . . . .
C13 C 0.9067(2) 0.06894(14) 0.59228(14) 0.0242(6) Uani 1 1 d . . . . .
C14 C 0.8747(2) 0.01840(15) 0.54221(15) 0.0342(7) Uani 1 1 d . . . . .
H14 H 0.8891 0.0249 0.4951 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8206(2) -0.04200(16) 0.56404(18) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.7979 -0.0758 0.5309 0.050 Uiso 1 1 calc R . . . .
C16 C 0.8001(2) -0.05264(15) 0.63374(17) 0.0373(8) Uani 1 1 d . . . . .
H16 H 0.7640 -0.0935 0.6471 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8329(2) -0.00287(13) 0.68419(15) 0.0269(6) Uani 1 1 d . . . . .
H17 H 0.8198 -0.0101 0.7314 0.032 Uiso 1 1 calc R . . . .
C18 C 0.8853(2) 0.05766(13) 0.66282(13) 0.0211(6) Uani 1 1 d . . . . .
C19 C 0.9238(2) 0.11841(12) 0.70997(13) 0.0181(5) Uani 1 1 d . . . . .
H19 H 0.9086 0.1107 0.7595 0.022 Uiso 1 1 calc R . . . .
C20 C 0.9643(2) 0.13904(14) 0.57965(13) 0.0247(6) Uani 1 1 d . . . . .
H20 H 0.9793 0.1467 0.5301 0.030 Uiso 1 1 calc R . . . .
C21 C 1.2237(2) 0.12656(13) 0.88317(13) 0.0202(6) Uani 1 1 d . . . . .
C22 C 1.3014(2) 0.08558(14) 0.92506(13) 0.0248(6) Uani 1 1 d . . . . .
C23 C 1.3785(2) 0.11813(15) 0.97268(14) 0.0307(7) Uani 1 1 d . . . . .
H23 H 1.4313 0.0906 0.9983 0.037 Uiso 1 1 calc R . . . .
C24 C 1.3795(2) 0.18982(16) 0.98326(13) 0.0298(7) Uani 1 1 d . . . . .
C25 C 1.3026(2) 0.22942(14) 0.94296(13) 0.0267(6) Uani 1 1 d . . . . .
H25 H 1.3015 0.2778 0.9496 0.032 Uiso 1 1 calc R . . . .
C26 C 1.2270(2) 0.20000(13) 0.89304(13) 0.0238(6) Uani 1 1 d . . . . .
C27 C 1.3051(2) 0.00685(14) 0.91827(15) 0.0344(7) Uani 1 1 d . . . . .
H27A H 1.2357 -0.0128 0.9335 0.052 Uiso 1 1 calc GR . . . .
H27B H 1.3682 -0.0112 0.9469 0.052 Uiso 1 1 calc GR . . . .
H27C H 1.3139 -0.0056 0.8700 0.052 Uiso 1 1 calc GR . . . .
C28 C 1.4614(3) 0.22382(17) 1.03694(15) 0.0433(8) Uani 1 1 d . . . . .
H28A H 1.4214 0.2374 1.0773 0.065 Uiso 1 1 calc GR . . . .
H28B H 1.4945 0.2646 1.0167 0.065 Uiso 1 1 calc GR . . . .
H28C H 1.5204 0.1911 1.0510 0.065 Uiso 1 1 calc GR . . . .
C29 C 1.1487(2) 0.24854(14) 0.85070(15) 0.0329(7) Uani 1 1 d . . . . .
H29A H 1.1835 0.2618 0.8083 0.049 Uiso 1 1 calc GR . . . .
H29B H 1.1347 0.2898 0.8779 0.049 Uiso 1 1 calc GR . . . .
H29C H 1.0781 0.2250 0.8390 0.049 Uiso 1 1 calc GR . . . .
C30 C 1.0599(2) 0.02897(13) 0.84112(13) 0.0213(6) Uani 1 1 d . . . . .
C31 C 0.9827(2) 0.03216(13) 0.89522(14) 0.0266(6) Uani 1 1 d . . . . .
C32 C 0.9117(2) -0.02389(15) 0.90696(16) 0.0367(7) Uani 1 1 d . . . . .
H32 H 0.8584 -0.0198 0.9409 0.044 Uiso 1 1 calc R . . . .
C33 C 0.9179(2) -0.08597(15) 0.86933(16) 0.0357(7) Uani 1 1 d . . . . .
C34 C 0.9957(2) -0.08967(14) 0.81794(15) 0.0321(7) Uani 1 1 d . . . . .
H34 H 1.0019 -0.1313 0.7930 0.038 Uiso 1 1 calc R . . . .
C35 C 1.0652(2) -0.03357(13) 0.80198(14) 0.0250(6) Uani 1 1 d . . . . .
C36 C 0.9746(3) 0.09750(15) 0.93971(16) 0.0404(8) Uani 1 1 d . . . . .
H36A H 1.0472 0.1070 0.9632 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.9191 0.0904 0.9740 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.9523 0.1365 0.9101 0.061 Uiso 1 1 calc GR . . . .
C37 C 0.8427(3) -0.14799(17) 0.8845(2) 0.0601(10) Uani 1 1 d . . . . .
H37A H 0.8712 -0.1708 0.9269 0.090 Uiso 1 1 calc GR . . . .
H37B H 0.8426 -0.1805 0.8460 0.090 Uiso 1 1 calc GR . . . .
H37C H 0.7666 -0.1319 0.8902 0.090 Uiso 1 1 calc GR . . . .
C38 C 1.1453(2) -0.04321(14) 0.74376(14) 0.0318(7) Uani 1 1 d . . . . .
H38A H 1.1092 -0.0275 0.7001 0.048 Uiso 1 1 calc GR . . . .
H38B H 1.1646 -0.0920 0.7400 0.048 Uiso 1 1 calc GR . . . .
H38C H 1.2131 -0.0163 0.7541 0.048 Uiso 1 1 calc GR . . . .
C39 C 0.6705(2) 0.26973(13) 0.82212(12) 0.0194(6) Uani 1 1 d . . . . .
C40 C 0.7497(2) 0.31094(13) 0.86177(13) 0.0216(6) Uani 1 1 d . . . . .
C41 C 0.7140(2) 0.36540(13) 0.90351(14) 0.0293(7) Uani 1 1 d . . . . .
H41 H 0.7680 0.3912 0.9301 0.035 Uiso 1 1 calc R . . . .
C42 C 0.6002(3) 0.38246(14) 0.90671(14) 0.0307(7) Uani 1 1 d . . . . .
C43 C 0.5223(2) 0.34247(14) 0.86717(14) 0.0277(6) Uani 1 1 d . . . . .
H43 H 0.4455 0.3535 0.8683 0.033 Uiso 1 1 calc R . . . .
C44 C 0.5541(2) 0.28638(13) 0.82578(13) 0.0229(6) Uani 1 1 d . . . . .
C45 C 0.8746(2) 0.29554(14) 0.86221(14) 0.0272(6) Uani 1 1 d . . . . .
H45A H 0.8917 0.2552 0.8911 0.041 Uiso 1 1 calc GR . . . .
H45B H 0.9166 0.3352 0.8807 0.041 Uiso 1 1 calc GR . . . .
H45C H 0.8954 0.2863 0.8150 0.041 Uiso 1 1 calc GR . . . .
C46 C 0.5626(3) 0.44195(17) 0.95112(16) 0.0503(9) Uani 1 1 d . . . . .
H46A H 0.5983 0.4381 0.9976 0.075 Uiso 1 1 calc GR . . . .
H46B H 0.4815 0.4403 0.9538 0.075 Uiso 1 1 calc GR . . . .
H46C H 0.5837 0.4857 0.9304 0.075 Uiso 1 1 calc GR . . . .
C47 C 0.4639(2) 0.24604(15) 0.78522(16) 0.0349(7) Uani 1 1 d . . . . .
H47A H 0.4857 0.2393 0.7378 0.052 Uiso 1 1 calc GR . . . .
H47B H 0.3936 0.2716 0.7846 0.052 Uiso 1 1 calc GR . . . .
H47C H 0.4542 0.2012 0.8071 0.052 Uiso 1 1 calc GR . . . .
C48 C 0.6580(2) 0.13175(12) 0.78282(13) 0.0195(5) Uani 1 1 d . . . . .
C49 C 0.6521(2) 0.10129(13) 0.85028(13) 0.0231(6) Uani 1 1 d . . . . .
C50 C 0.6102(2) 0.03342(14) 0.85711(14) 0.0304(7) Uani 1 1 d . . . . .
H50 H 0.6114 0.0132 0.9016 0.036 Uiso 1 1 calc R . . . .
C51 C 0.5670(2) -0.00497(14) 0.80008(15) 0.0297(7) Uani 1 1 d . . . . .
C52 C 0.5650(2) 0.02681(14) 0.73467(14) 0.0275(6) Uani 1 1 d . . . . .
H52 H 0.5318 0.0030 0.6961 0.033 Uiso 1 1 calc R . . . .
C53 C 0.6107(2) 0.09299(13) 0.72436(13) 0.0214(6) Uani 1 1 d . . . . .
C54 C 0.6856(3) 0.14036(14) 0.91713(13) 0.0343(7) Uani 1 1 d . . . . .
H54A H 0.7544 0.1661 0.9111 0.051 Uiso 1 1 calc GR . . . .
H54B H 0.6976 0.1075 0.9551 0.051 Uiso 1 1 calc GR . . . .
H54C H 0.6261 0.1724 0.9278 0.051 Uiso 1 1 calc GR . . . .
C55 C 0.5235(3) -0.07836(15) 0.80899(16) 0.0453(8) Uani 1 1 d . . . . .
H55A H 0.5814 -0.1114 0.7980 0.068 Uiso 1 1 calc GR . . . .
H55B H 0.4575 -0.0856 0.7779 0.068 Uiso 1 1 calc GR . . . .
H55C H 0.5038 -0.0851 0.8568 0.068 Uiso 1 1 calc GR . . . .
C56 C 0.6025(2) 0.12081(14) 0.65000(13) 0.0263(6) Uani 1 1 d . . . . .
H56A H 0.5903 0.1706 0.6508 0.039 Uiso 1 1 calc GR . . . .
H56B H 0.5401 0.0986 0.6241 0.039 Uiso 1 1 calc GR . . . .
H56C H 0.6718 0.1109 0.6278 0.039 Uiso 1 1 calc GR . . . .
B1 B 1.1388(2) 0.09300(15) 0.82582(15) 0.0201(6) Uani 1 1 d . . . . .
B2 B 0.7081(2) 0.20738(15) 0.77413(14) 0.0184(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.413(3) . ?
C1 C6 1.406(3) . ?
C1 B1 1.564(4) . ?
C2 C3 1.373(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.384(3) . ?
C5 C6 1.402(3) . ?
C5 C20 1.513(3) . ?
C6 C19 1.533(3) . ?
C7 C8 1.409(3) . ?
C7 C12 1.397(3) . ?
C7 C19 1.532(3) . ?
C8 C9 1.408(3) . ?
C8 B2 1.572(4) . ?
C9 C10 1.387(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.377(3) . ?
C12 C20 1.518(3) . ?
C13 C14 1.391(4) . ?
C13 C18 1.397(3) . ?
C13 C20 1.523(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.518(3) . ?
C21 C22 1.414(3) . ?
C21 C26 1.412(3) . ?
C21 B1 1.574(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.506(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.378(4) . ?
C24 C28 1.510(4) . ?
C25 C26 1.383(3) . ?
C26 C29 1.507(4) . ?
C30 C31 1.413(3) . ?
C30 C35 1.409(3) . ?
C30 B1 1.571(4) . ?
C31 C32 1.383(4) . ?
C31 C36 1.511(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.380(4) . ?
C33 C37 1.515(4) . ?
C34 C35 1.390(4) . ?
C35 C38 1.507(4) . ?
C39 C40 1.406(3) . ?
C39 C44 1.414(3) . ?
C39 B2 1.577(4) . ?
C40 C41 1.387(3) . ?
C40 C45 1.500(3) . ?
C41 C42 1.384(4) . ?
C42 C43 1.382(4) . ?
C42 C46 1.496(4) . ?
C43 C44 1.392(3) . ?
C44 C47 1.491(4) . ?
C48 C49 1.414(3) . ?
C48 C53 1.422(3) . ?
C48 B2 1.570(4) . ?
C49 C50 1.393(3) . ?
C49 C54 1.507(3) . ?
C50 C51 1.382(4) . ?
C51 C52 1.383(4) . ?
C51 C55 1.502(4) . ?
C52 C53 1.389(3) . ?
C53 C56 1.509(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
C2 C1 B1 115.8(2) . . ?
C6 C1 C2 116.4(2) . . ?
C6 C1 B1 127.3(2) . . ?
C3 C2 C1 123.1(2) . . ?
C2 C3 C4 119.7(3) . . ?
C3 C4 C5 119.3(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 C20 125.4(2) . . ?
C6 C5 C20 113.2(2) . . ?
C1 C6 C19 127.6(2) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C19 112.3(2) . . ?
C8 C7 C19 127.2(2) . . ?
C12 C7 C8 120.5(2) . . ?
C12 C7 C19 112.2(2) . . ?
C7 C8 B2 128.4(2) . . ?
C9 C8 C7 116.3(2) . . ?
C9 C8 B2 113.5(2) . . ?
C10 C9 C8 122.3(2) . . ?
C11 C10 C9 119.9(2) . . ?
C12 C11 C10 119.1(2) . . ?
C7 C12 C20 113.4(2) . . ?
C11 C12 C7 121.3(2) . . ?
C11 C12 C20 125.2(2) . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 C20 127.2(3) . . ?
C18 C13 C20 113.1(2) . . ?
C15 C14 C13 118.6(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 120.5(3) . . ?
C18 C17 C16 118.6(3) . . ?
C13 C18 C19 112.7(2) . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 C19 125.9(2) . . ?
C7 C19 C6 107.80(19) . . ?
C18 C19 C6 104.68(19) . . ?
C18 C19 C7 105.15(19) . . ?
C5 C20 C12 104.8(2) . . ?
C5 C20 C13 106.1(2) . . ?
C12 C20 C13 106.6(2) . . ?
C22 C21 B1 122.1(2) . . ?
C26 C21 C22 117.4(2) . . ?
C26 C21 B1 120.4(2) . . ?
C21 C22 C27 121.5(2) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 C27 118.6(2) . . ?
C24 C23 C22 122.4(3) . . ?
C23 C24 C28 121.5(3) . . ?
C25 C24 C23 117.4(2) . . ?
C25 C24 C28 121.0(3) . . ?
C24 C25 C26 122.5(3) . . ?
C21 C26 C29 121.7(2) . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 C29 118.0(2) . . ?
C31 C30 B1 120.9(2) . . ?
C35 C30 C31 118.1(2) . . ?
C35 C30 B1 120.9(2) . . ?
C30 C31 C36 120.5(2) . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 C36 119.1(2) . . ?
C31 C32 C33 121.6(3) . . ?
C32 C33 C37 121.2(3) . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 C37 121.0(3) . . ?
C33 C34 C35 122.6(3) . . ?
C30 C35 C38 122.7(2) . . ?
C34 C35 C30 119.3(3) . . ?
C34 C35 C38 117.9(2) . . ?
C40 C39 C44 117.7(2) . . ?
C40 C39 B2 122.1(2) . . ?
C44 C39 B2 120.2(2) . . ?
C39 C40 C45 121.0(2) . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 C45 118.2(2) . . ?
C42 C41 C40 121.8(3) . . ?
C41 C42 C46 121.5(3) . . ?
C43 C42 C41 117.5(2) . . ?
C43 C42 C46 121.0(3) . . ?
C42 C43 C44 122.6(3) . . ?
C39 C44 C47 121.6(2) . . ?
C43 C44 C39 119.6(2) . . ?
C43 C44 C47 118.8(2) . . ?
C49 C48 C53 117.4(2) . . ?
C49 C48 B2 120.7(2) . . ?
C53 C48 B2 121.8(2) . . ?
C48 C49 C54 122.7(2) . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 C54 117.2(2) . . ?
C51 C50 C49 122.3(3) . . ?
C50 C51 C52 117.5(2) . . ?
C50 C51 C55 121.1(3) . . ?
C52 C51 C55 121.4(3) . . ?
C51 C52 C53 122.5(3) . . ?
C48 C53 C56 123.5(2) . . ?
C52 C53 C48 119.9(2) . . ?
C52 C53 C56 116.5(2) . . ?
C1 B1 C21 117.5(2) . . ?
C1 B1 C30 119.1(2) . . ?
C30 B1 C21 123.1(2) . . ?
C8 B2 C39 117.6(2) . . ?
C48 B2 C8 121.1(2) . . ?
C48 B2 C39 120.7(2) . . ?

_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_y_sq
_database_code_depnum_ccdc_archive 'CCDC 1838442'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H54 B2 N2'
_chemical_formula_sum            'C48 H54 B2 N2'
_chemical_formula_weight         680.55
_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'

_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                   18.849(3)
_cell_length_b                   11.5959(16)
_cell_length_c                   20.422(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.9137(18)
_cell_angle_gamma                90
_cell_volume                     4270.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.477
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1053 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.9222. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46117
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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                4379
_reflns_number_total             4928
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.042
_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)+(0.0784P)²+5.8792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C18(H18), C20(H20), C9(H9), C11(H11), C4(H4)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N -0.00203(6) 0.81390(10) 0.28536(5) 0.0152(2) Uani 1 1 d . . . . .
H1A H 0.0313 0.8634 0.3099 0.018 Uiso 1 1 calc R . . . .
H1B H 0.0100 0.7440 0.3032 0.018 Uiso 1 1 calc R . . . .
C5 C -0.03244(7) 1.17716(11) 0.26413(7) 0.0169(3) Uani 1 1 d . . . . .
C16 C -0.08999(7) 0.82103(11) 0.37029(7) 0.0150(3) Uani 1 1 d . . . . .
C6 C -0.03370(7) 1.05393(11) 0.26418(6) 0.0142(3) Uani 1 1 d . . . . .
C12 C -0.18788(8) 0.81919(13) 0.16738(7) 0.0190(3) Uani 1 1 d . . . . .
C1 C -0.08400(7) 0.98933(12) 0.28610(6) 0.0148(3) Uani 1 1 d . . . . .
B1 B -0.08635(8) 0.84963(13) 0.29234(7) 0.0145(3) Uani 1 1 d . . . . .
C21 C -0.15753(7) 0.78527(12) 0.38185(7) 0.0170(3) Uani 1 1 d . . . . .
C2 C -0.13320(8) 1.05946(13) 0.31111(7) 0.0195(3) Uani 1 1 d . . . . .
H2 H -0.1679 1.0225 0.3281 0.023 Uiso 1 1 calc R . . . .
C3 C -0.13212(8) 1.17843(13) 0.31148(8) 0.0229(3) Uani 1 1 d . . . . .
H3 H -0.1660 1.2181 0.3282 0.027 Uiso 1 1 calc R . . . .
C7 C -0.13837(7) 0.77318(12) 0.22793(7) 0.0164(3) Uani 1 1 d . . . . .
C18 C -0.03773(8) 0.82787(13) 0.49539(7) 0.0204(3) Uani 1 1 d . . . . .
H18 H 0.0027 0.8432 0.5332 0.024 Uiso 1 1 calc R . . . .
C17 C -0.03030(7) 0.84394(12) 0.42964(7) 0.0165(3) Uani 1 1 d . . . . .
C20 C -0.16230(8) 0.76894(13) 0.44832(7) 0.0195(3) Uani 1 1 d . . . . .
H20 H -0.2068 0.7430 0.4541 0.023 Uiso 1 1 calc R . . . .
C13 C -0.08337(10) 0.58648(13) 0.29149(8) 0.0275(3) Uani 1 1 d . . . . .
H13A H -0.0390 0.5575 0.2834 0.041 Uiso 1 1 calc GR . . . .
H13B H -0.1120 0.5232 0.3005 0.041 Uiso 1 1 calc GR . . . .
H13C H -0.0705 0.6374 0.3302 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.04455(8) 0.88929(14) 0.42754(8) 0.0233(3) Uani 1 1 d . . . . .
H22A H 0.0723 0.8279 0.4151 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.0713 0.9185 0.4718 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.0374 0.9501 0.3943 0.035 Uiso 1 1 calc GR . . . .
C15 C -0.20975(9) 0.94512(14) 0.15894(8) 0.0265(3) Uani 1 1 d . . . . .
H15A H -0.2279 0.9688 0.1962 0.040 Uiso 1 1 calc GR . . . .
H15B H -0.2479 0.9557 0.1165 0.040 Uiso 1 1 calc GR . . . .
H15C H -0.1673 0.9908 0.1588 0.040 Uiso 1 1 calc GR . . . .
C9 C -0.16311(9) 0.58308(14) 0.17216(8) 0.0263(3) Uani 1 1 d . . . . .
H9 H -0.1545 0.5040 0.1745 0.032 Uiso 1 1 calc R . . . .
C8 C -0.12853(8) 0.65160(13) 0.22892(7) 0.0207(3) Uani 1 1 d . . . . .
C19 C -0.10317(8) 0.78995(14) 0.50595(7) 0.0225(3) Uani 1 1 d . . . . .
C11 C -0.22180(8) 0.74710(14) 0.11181(7) 0.0236(3) Uani 1 1 d . . . . .
H11 H -0.2538 0.7799 0.0728 0.028 Uiso 1 1 calc R . . . .
C4 C -0.08081(8) 1.24173(13) 0.28705(8) 0.0223(3) Uani 1 1 d . . . . .
H4 H -0.0801 1.3219 0.2867 0.027 Uiso 1 1 calc R . . . .
C10 C -0.20970(9) 0.62952(15) 0.11264(8) 0.0269(3) Uani 1 1 d . . . . .
C24 C -0.22860(8) 0.76615(15) 0.32480(7) 0.0246(3) Uani 1 1 d . . . . .
H24A H -0.2367 0.8299 0.2935 0.037 Uiso 1 1 calc GR . . . .
H24B H -0.2694 0.7602 0.3438 0.037 Uiso 1 1 calc GR . . . .
H24C H -0.2247 0.6962 0.3009 0.037 Uiso 1 1 calc GR . . . .
C23 C -0.11103(10) 0.7754(2) 0.57700(8) 0.0402(5) Uani 1 1 d . . . . .
H23A H -0.0627 0.7733 0.6097 0.060 Uiso 1 1 calc GR . . . .
H23B H -0.1367 0.7047 0.5793 0.060 Uiso 1 1 calc GR . . . .
H23C H -0.1386 0.8391 0.5872 0.060 Uiso 1 1 calc GR . . . .
C14 C -0.24706(12) 0.55372(18) 0.05214(9) 0.0403(4) Uani 1 1 d . . . . .
H14A H -0.2101 0.5181 0.0349 0.060 Uiso 1 1 calc GR . . . .
H14B H -0.2794 0.5998 0.0168 0.060 Uiso 1 1 calc GR . . . .
H14C H -0.2754 0.4951 0.0663 0.060 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
N1 N1 1.469(2) 2 ?
N1 B1 1.6882(18) . ?
C5 C5 1.497(3) 2 ?
C5 C6 1.4292(18) . ?
C5 C4 1.3635(19) . ?
C16 B1 1.6469(19) . ?
C16 C21 1.4226(18) . ?
C16 C17 1.4184(18) . ?
C6 C6 1.542(3) 2 ?
C6 C1 1.3811(18) . ?
C12 C7 1.4189(19) . ?
C12 C15 1.513(2) . ?
C12 C11 1.405(2) . ?
C1 B1 1.627(2) . ?
C1 C2 1.4344(18) . ?
B1 C7 1.6514(19) . ?
C21 C20 1.3992(19) . ?
C21 C24 1.5142(19) . ?
C2 C3 1.380(2) . ?
C3 C4 1.415(2) . ?
C7 C8 1.421(2) . ?
C18 C17 1.4026(19) . ?
C18 C19 1.384(2) . ?
C17 C22 1.5179(19) . ?
C20 C19 1.387(2) . ?
C13 C8 1.515(2) . ?
C9 C8 1.400(2) . ?
C9 C10 1.385(2) . ?
C19 C23 1.510(2) . ?
C11 C10 1.382(2) . ?
C10 C14 1.513(2) . ?

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
N1 N1 B1 113.74(12) 2 . ?
C6 C5 C5 90.91(8) . 2 ?
C4 C5 C5 146.66(9) . 2 ?
C4 C5 C6 122.41(13) . . ?
C21 C16 B1 120.67(11) . . ?
C17 C16 B1 122.85(11) . . ?
C17 C16 C21 116.01(12) . . ?
C5 C6 C6 89.09(8) . 2 ?
C1 C6 C5 123.75(12) . . ?
C1 C6 C6 147.15(8) . 2 ?
C7 C12 C15 123.39(13) . . ?
C11 C12 C7 120.64(14) . . ?
C11 C12 C15 115.93(13) . . ?
C6 C1 B1 127.04(11) . . ?
C6 C1 C2 112.57(12) . . ?
C2 C1 B1 120.11(12) . . ?
C16 B1 N1 109.70(10) . . ?
C16 B1 C7 118.67(11) . . ?
C1 B1 N1 100.96(10) . . ?
C1 B1 C16 106.62(11) . . ?
C1 B1 C7 119.71(11) . . ?
C7 B1 N1 99.00(10) . . ?
C16 C21 C24 123.31(12) . . ?
C20 C21 C16 120.90(12) . . ?
C20 C21 C24 115.76(12) . . ?
C3 C2 C1 123.97(13) . . ?
C2 C3 C4 121.81(13) . . ?
C12 C7 B1 125.44(12) . . ?
C12 C7 C8 115.81(12) . . ?
C8 C7 B1 118.45(12) . . ?
C19 C18 C17 122.22(13) . . ?
C16 C17 C22 123.60(12) . . ?
C18 C17 C16 121.19(12) . . ?
C18 C17 C22 115.19(12) . . ?
C19 C20 C21 122.48(13) . . ?
C10 C9 C8 121.98(15) . . ?
C7 C8 C13 123.06(13) . . ?
C9 C8 C7 121.58(14) . . ?
C9 C8 C13 115.31(13) . . ?
C18 C19 C20 117.13(13) . . ?
C18 C19 C23 121.74(14) . . ?
C20 C19 C23 121.10(14) . . ?
C10 C11 C12 122.86(14) . . ?
C5 C4 C3 115.46(13) . . ?
C9 C10 C14 121.10(16) . . ?
C11 C10 C9 117.05(14) . . ?
C11 C10 C14 121.83(16) . . ?

_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_2CN
_database_code_depnum_ccdc_archive 'CCDC 1827005'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H79 B2 K N O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C79 H83 B2 Cl4 K N O6'
_chemical_formula_weight         1344.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 '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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   21.407(3)
_cell_length_b                   13.6932(18)
_cell_length_c                   23.988(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.4764(14)
_cell_angle_gamma                90
_cell_volume                     7025.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    110
_cell_measurement_theta_max      23.912
_cell_measurement_theta_min      2.422
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0849 before and 0.0757 after correction. The Ratio of minimum to maximum transmission is 0.9309. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_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             2836
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.507
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                12954
_reflns_number_total             14546
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    
;
%$getVar(solution_reference_short)%
;
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 5743 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         14546
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.023
_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)+(0.0583P)²+6.3374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_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. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2) = Uanis(C81) = Uanis(C82)
3. Others
 Sof(N2)=Sof(C82)=1-FVAR(1)
 Sof(N1)=Sof(C81)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20), C50(H50), C52(H52)
4.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C63(H63A,H63B), C64(H64A,H64B), C66(H66A,H66B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C23(H23), C25(H25), C32(H32), C34(H34), C41(H41), C43(H43),
  C58(H58), C59(H59), C60(H60), C61(H61), C68(H68), C69(H69), C70(H70), C71(H71)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
K1 K 0.10642(4) 0.18455(6) 0.24645(3) 0.02105(18) Uani 1 1 d . . . . .
O1 O -0.02518(12) 0.19002(19) 0.24966(11) 0.0215(6) Uani 1 1 d . . . . .
O2 O 0.02761(12) 0.25456(19) 0.16234(11) 0.0211(6) Uani 1 1 d . . . . .
O3 O 0.17709(12) 0.0498(2) 0.30769(12) 0.0236(6) Uani 1 1 d . . . . .
O4 O 0.22844(13) 0.1315(2) 0.22544(12) 0.0260(6) Uani 1 1 d . . . . .
O5 O 0.04927(12) 0.07655(19) 0.32274(11) 0.0206(6) Uani 1 1 d . . . . .
O6 O 0.15409(13) 0.2161(2) 0.14224(11) 0.0221(6) Uani 1 1 d . . . . .
C1 C 0.19090(17) 0.7447(3) 0.45139(15) 0.0148(7) Uani 1 1 d . . . . .
C2 C 0.20546(18) 0.8364(3) 0.47609(15) 0.0176(7) Uani 1 1 d . . . . .
H2 H 0.2467 0.8487 0.4878 0.021 Uiso 1 1 calc R . . . .
C3 C 0.16113(19) 0.9088(3) 0.48371(15) 0.0197(8) Uani 1 1 d . . . . .
H3 H 0.1736 0.9690 0.4983 0.024 Uiso 1 1 calc R . . . .
C4 C 0.09824(18) 0.8920(3) 0.46972(15) 0.0184(8) Uani 1 1 d . . . . .
H4 H 0.0680 0.9387 0.4768 0.022 Uiso 1 1 calc R . . . .
C5 C 0.08202(17) 0.8039(3) 0.44501(15) 0.0166(7) Uani 1 1 d . . . . .
C6 C 0.12792(17) 0.7329(2) 0.43458(14) 0.0139(7) Uani 1 1 d . . . . .
C7 C 0.05092(16) 0.6049(2) 0.44405(14) 0.0134(7) Uani 1 1 d . . . . .
C8 C 0.05157(16) 0.5123(3) 0.46951(15) 0.0148(7) Uani 1 1 d . . . . .
C9 C 0.00063(17) 0.4932(3) 0.50289(15) 0.0169(7) Uani 1 1 d . . . . .
H9 H -0.0003 0.4337 0.5215 0.020 Uiso 1 1 calc R . . . .
C10 C -0.04819(17) 0.5578(3) 0.50971(16) 0.0190(8) Uani 1 1 d . . . . .
H10 H -0.0821 0.5397 0.5303 0.023 Uiso 1 1 calc R . . . .
C11 C -0.04607(17) 0.6499(3) 0.48553(16) 0.0190(8) Uani 1 1 d . . . . .
H11 H -0.0780 0.6947 0.4904 0.023 Uiso 1 1 calc R . . . .
C12 C 0.00436(16) 0.6736(2) 0.45411(15) 0.0155(7) Uani 1 1 d . . . . .
C13 C 0.01699(17) 0.7525(3) 0.36500(15) 0.0162(7) Uani 1 1 d . . . . .
C14 C -0.01999(18) 0.7949(3) 0.32301(16) 0.0194(8) Uani 1 1 d . . . . .
H14 H -0.0507 0.8398 0.3316 0.023 Uiso 1 1 calc R . . . .
C15 C -0.01082(18) 0.7696(3) 0.26770(17) 0.0233(8) Uani 1 1 d . . . . .
H15 H -0.0353 0.7981 0.2392 0.028 Uiso 1 1 calc R . . . .
C16 C 0.03474(19) 0.7019(3) 0.25498(16) 0.0225(8) Uani 1 1 d . . . . .
H16 H 0.0408 0.6856 0.2180 0.027 Uiso 1 1 calc R . . . .
C17 C 0.07140(18) 0.6584(3) 0.29746(16) 0.0194(8) Uani 1 1 d . . . . .
H17 H 0.1017 0.6127 0.2891 0.023 Uiso 1 1 calc R . . . .
C18 C 0.06204(17) 0.6841(3) 0.35258(15) 0.0158(7) Uani 1 1 d . . . . .
C19 C 0.01532(17) 0.7730(3) 0.42701(15) 0.0169(7) Uani 1 1 d . . . . .
H19 H -0.0162 0.8217 0.4361 0.020 Uiso 1 1 calc R . . . .
C20 C 0.09887(16) 0.6444(2) 0.40383(14) 0.0136(7) Uani 1 1 d . . . . .
H20 H 0.1300 0.5955 0.3942 0.016 Uiso 1 1 calc R . . . .
C21 C 0.30247(16) 0.6859(3) 0.49497(15) 0.0158(7) Uani 1 1 d . . . . .
C22 C 0.35288(18) 0.7442(3) 0.47704(16) 0.0211(8) Uani 1 1 d . . . . .
C23 C 0.40208(18) 0.7699(3) 0.51416(17) 0.0238(8) Uani 1 1 d . . . . .
H23 H 0.4349 0.8063 0.5007 0.029 Uiso 1 1 calc R . . . .
C24 C 0.40450(17) 0.7442(3) 0.56970(16) 0.0205(8) Uani 1 1 d . . . . .
C25 C 0.35479(18) 0.6899(3) 0.58816(16) 0.0198(8) Uani 1 1 d . . . . .
H25 H 0.3546 0.6721 0.6256 0.024 Uiso 1 1 calc R . . . .
C26 C 0.30475(17) 0.6610(3) 0.55228(16) 0.0172(7) Uani 1 1 d . . . . .
C27 C 0.3548(2) 0.7845(4) 0.41869(18) 0.0343(11) Uani 1 1 d . . . . .
H27A H 0.3669 0.7338 0.3937 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.3847 0.8368 0.4181 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.3142 0.8087 0.4071 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.4578(2) 0.7760(3) 0.60890(19) 0.0299(9) Uani 1 1 d . . . . .
H28A H 0.4950 0.7837 0.5884 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.4649 0.7274 0.6373 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.4475 0.8370 0.6259 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.25365(18) 0.6040(3) 0.57841(16) 0.0212(8) Uani 1 1 d . . . . .
H29A H 0.2138 0.6306 0.5665 0.032 Uiso 1 1 calc GR . . . .
H29B H 0.2587 0.6081 0.6183 0.032 Uiso 1 1 calc GR . . . .
H29C H 0.2559 0.5369 0.5671 0.032 Uiso 1 1 calc GR . . . .
C30 C 0.26971(16) 0.6174(3) 0.38980(15) 0.0165(7) Uani 1 1 d . . . . .
C31 C 0.25440(17) 0.6557(3) 0.33613(16) 0.0205(8) Uani 1 1 d . . . . .
C32 C 0.27344(18) 0.6082(3) 0.28808(17) 0.0257(9) Uani 1 1 d . . . . .
H32 H 0.2620 0.6346 0.2534 0.031 Uiso 1 1 calc R . . . .
C33 C 0.30862(19) 0.5235(3) 0.29019(18) 0.0273(9) Uani 1 1 d . . . . .
C34 C 0.32705(18) 0.4882(3) 0.34221(18) 0.0252(9) Uani 1 1 d . . . . .
H34 H 0.3520 0.4326 0.3447 0.030 Uiso 1 1 calc R . . . .
C35 C 0.30931(17) 0.5336(3) 0.39137(16) 0.0206(8) Uani 1 1 d . . . . .
C36 C 0.22105(19) 0.7516(3) 0.32644(16) 0.0239(8) Uani 1 1 d . . . . .
H36A H 0.1801 0.7481 0.3412 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.2174 0.7647 0.2871 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.2444 0.8030 0.3448 0.036 Uiso 1 1 calc GR . . . .
C37 C 0.3286(2) 0.4721(4) 0.2375(2) 0.0438(13) Uani 1 1 d . . . . .
H37A H 0.3053 0.4979 0.2058 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.3207 0.4034 0.2406 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.3724 0.4827 0.2331 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.33792(18) 0.4915(3) 0.44511(18) 0.0245(8) Uani 1 1 d . . . . .
H38A H 0.3698 0.5348 0.4599 0.037 Uiso 1 1 calc GR . . . .
H38B H 0.3561 0.4290 0.4377 0.037 Uiso 1 1 calc GR . . . .
H38C H 0.3061 0.4841 0.4717 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.10647(16) 0.3442(3) 0.50981(15) 0.0145(7) Uani 1 1 d . . . . .
C40 C 0.12171(16) 0.3657(3) 0.56667(15) 0.0156(7) Uani 1 1 d . . . . .
C41 C 0.13072(17) 0.2922(3) 0.60636(17) 0.0202(8) Uani 1 1 d . . . . .
H41 H 0.1423 0.3094 0.6428 0.024 Uiso 1 1 calc R . . . .
C42 C 0.12295(19) 0.1947(3) 0.59330(18) 0.0239(8) Uani 1 1 d . . . . .
C43 C 0.10219(19) 0.1729(3) 0.53913(19) 0.0257(9) Uani 1 1 d . . . . .
H43 H 0.0941 0.1080 0.5298 0.031 Uiso 1 1 calc R . . . .
C44 C 0.09304(18) 0.2443(3) 0.49825(16) 0.0202(8) Uani 1 1 d . . . . .
C45 C 0.12437(18) 0.4685(3) 0.58968(16) 0.0187(8) Uani 1 1 d . . . . .
H45A H 0.1254 0.5143 0.5594 0.028 Uiso 1 1 calc GR . . . .
H45B H 0.1613 0.4760 0.6134 0.028 Uiso 1 1 calc GR . . . .
H45C H 0.0881 0.4805 0.6108 0.028 Uiso 1 1 calc GR . . . .
C46 C 0.1357(2) 0.1165(3) 0.6365(2) 0.0381(11) Uani 1 1 d . . . . .
H46A H 0.1800 0.1070 0.6416 0.057 Uiso 1 1 calc GR . . . .
H46B H 0.1164 0.0565 0.6241 0.057 Uiso 1 1 calc GR . . . .
H46C H 0.1189 0.1361 0.6712 0.057 Uiso 1 1 calc GR . . . .
C47 C 0.0662(2) 0.2096(3) 0.44239(19) 0.0294(10) Uani 1 1 d . . . . .
H47A H 0.0343 0.2540 0.4291 0.044 Uiso 1 1 calc GR . . . .
H47B H 0.0485 0.1457 0.4464 0.044 Uiso 1 1 calc GR . . . .
H47C H 0.0988 0.2069 0.4162 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.11367(17) 0.3976(2) 0.39658(15) 0.0149(7) Uani 1 1 d . . . . .
C49 C 0.17177(18) 0.3608(3) 0.37855(16) 0.0176(7) Uani 1 1 d . . . . .
C50 C 0.18522(19) 0.3610(3) 0.32263(16) 0.0209(8) Uani 1 1 d . . . . .
H50 H 0.2294 0.3691 0.3147 0.025 Uiso 1 1 calc R . . . .
C51 C 0.1429(2) 0.3936(3) 0.28139(17) 0.0245(9) Uani 1 1 d . . . . .
C52 C 0.08251(19) 0.4132(3) 0.29770(16) 0.0213(8) Uani 1 1 d . . . . .
H52 H 0.0580 0.4569 0.2729 0.026 Uiso 1 1 calc R . . . .
C53 C 0.06704(17) 0.4156(3) 0.35356(16) 0.0172(7) Uani 1 1 d . . . . .
C54 C 0.21935(18) 0.3171(3) 0.41934(17) 0.0218(8) Uani 1 1 d . . . . .
H54A H 0.2266 0.3610 0.4502 0.033 Uiso 1 1 calc GR . . . .
H54B H 0.2578 0.3064 0.4011 0.033 Uiso 1 1 calc GR . . . .
H54C H 0.2040 0.2560 0.4328 0.033 Uiso 1 1 calc GR . . . .
C55 C 0.1609(3) 0.4107(3) 0.22266(18) 0.0352(10) Uani 1 1 d . . . . .
H55A H 0.2052 0.4169 0.2163 0.042 Uiso 1 1 calc R . . . .
H55B H 0.1344 0.4538 0.1999 0.042 Uiso 1 1 calc R . . . .
C56 C -0.00073(18) 0.4355(3) 0.36428(17) 0.0239(8) Uani 1 1 d . . . . .
H56A H -0.0113 0.4053 0.3987 0.036 Uiso 1 1 calc GR . . . .
H56B H -0.0267 0.4093 0.3343 0.036 Uiso 1 1 calc GR . . . .
H56C H -0.0073 0.5047 0.3667 0.036 Uiso 1 1 calc GR . . . .
C57 C 0.26780(18) 0.1153(3) 0.27161(18) 0.0230(8) Uani 1 1 d . . . . .
C58 C 0.33073(19) 0.1394(3) 0.2760(2) 0.0312(10) Uani 1 1 d . . . . .
H58 H 0.3496 0.1708 0.2467 0.037 Uiso 1 1 calc R . . . .
C59 C 0.3651(2) 0.1164(3) 0.3241(2) 0.0362(11) Uani 1 1 d . . . . .
H59 H 0.4074 0.1319 0.3268 0.043 Uiso 1 1 calc R . . . .
C60 C 0.3382(2) 0.0711(3) 0.3678(2) 0.0376(11) Uani 1 1 d . . . . .
H60 H 0.3623 0.0559 0.3998 0.045 Uiso 1 1 calc R . . . .
C61 C 0.2749(2) 0.0475(3) 0.36435(19) 0.0304(10) Uani 1 1 d . . . . .
H61 H 0.2564 0.0170 0.3941 0.036 Uiso 1 1 calc R . . . .
C62 C 0.23978(18) 0.0699(3) 0.31649(17) 0.0213(8) Uani 1 1 d . . . . .
C63 C 0.14647(18) 0.0047(3) 0.35328(17) 0.0220(8) Uani 1 1 d . . . . .
H63A H 0.1480 0.0475 0.3856 0.026 Uiso 1 1 calc R . . . .
H63B H 0.1670 -0.0563 0.3635 0.026 Uiso 1 1 calc R . . . .
C64 C 0.07998(18) -0.0137(3) 0.33410(17) 0.0231(8) Uani 1 1 d . . . . .
H64A H 0.0789 -0.0536 0.3007 0.028 Uiso 1 1 calc R . . . .
H64B H 0.0586 -0.0487 0.3628 0.028 Uiso 1 1 calc R . . . .
C65 C -0.01655(19) 0.0649(3) 0.31748(19) 0.0248(9) Uani 1 1 d . . . . .
H65A H -0.035(3) 0.044(4) 0.358(3) 0.055(17) Uiso 1 1 d . . . . .
H65B H -0.030(2) 0.011(4) 0.288(2) 0.036(13) Uiso 1 1 d . . . . .
C66 C -0.04663(18) 0.1606(3) 0.30319(17) 0.0224(8) Uani 1 1 d . . . . .
H66A H -0.0918 0.1539 0.3015 0.027 Uiso 1 1 calc R . . . .
H66B H -0.0350 0.2090 0.3313 0.027 Uiso 1 1 calc R . . . .
C67 C -0.05080(17) 0.2735(3) 0.22693(16) 0.0195(8) Uani 1 1 d . . . . .
C68 C -0.10155(18) 0.3227(3) 0.24736(18) 0.0249(9) Uani 1 1 d . . . . .
H68 H -0.1212 0.2988 0.2784 0.030 Uiso 1 1 calc R . . . .
C69 C -0.1230(2) 0.4078(3) 0.2215(2) 0.0332(10) Uani 1 1 d . . . . .
H69 H -0.1569 0.4410 0.2354 0.040 Uiso 1 1 calc R . . . .
C70 C -0.0944(2) 0.4432(3) 0.1750(2) 0.0371(11) Uani 1 1 d . . . . .
H70 H -0.1088 0.5003 0.1580 0.045 Uiso 1 1 calc R . . . .
C71 C -0.0439(2) 0.3932(3) 0.15384(18) 0.0284(9) Uani 1 1 d . . . . .
H71 H -0.0250 0.4166 0.1223 0.034 Uiso 1 1 calc R . . . .
C72 C -0.02181(18) 0.3089(3) 0.17949(16) 0.0200(8) Uani 1 1 d . . . . .
C73 C 0.05597(19) 0.2849(3) 0.11171(16) 0.0223(8) Uani 1 1 d . . . . .
H73A H 0.0736 0.3498 0.1164 0.027 Uiso 1 1 calc R . . . .
H73B H 0.0247 0.2868 0.0812 0.027 Uiso 1 1 calc R . . . .
C74 C 0.10614(18) 0.2139(3) 0.09894(16) 0.0227(8) Uani 1 1 d . . . . .
H74A H 0.0887 0.1487 0.0959 0.027 Uiso 1 1 calc R . . . .
H74B H 0.1237 0.2305 0.0636 0.027 Uiso 1 1 calc R . . . .
C75 C 0.20678(19) 0.1591(3) 0.12927(17) 0.0249(9) Uani 1 1 d . . . . .
H75A H 0.2237 0.1819 0.0947 0.030 Uiso 1 1 calc R . . . .
H75B H 0.1945 0.0914 0.1243 0.030 Uiso 1 1 calc R . . . .
C76 C 0.25542(19) 0.1674(3) 0.17583(17) 0.0256(9) Uani 1 1 d . . . . .
H76A H 0.2920 0.1291 0.1674 0.031 Uiso 1 1 calc R . . . .
H76B H 0.2681 0.2349 0.1808 0.031 Uiso 1 1 calc R . . . .
B1 B 0.24478(19) 0.6580(3) 0.45036(17) 0.0152(8) Uani 1 1 d . . . . .
B2 B 0.10603(19) 0.4305(3) 0.46204(17) 0.0148(8) Uani 1 1 d . . . . .
N1 N 0.168(2) 0.500(3) 0.4703(18) 0.012(2) Uani 0.60(3) 1 d . . P A 1
C81 C 0.2062(17) 0.560(3) 0.471(2) 0.012(2) Uani 0.60(3) 1 d . . P A 1
N2 N 0.203(2) 0.564(4) 0.467(3) 0.012(2) Uani 0.40(3) 1 d . . P A 2
C82 C 0.170(4) 0.499(6) 0.474(3) 0.012(2) Uani 0.40(3) 1 d . . P A 2
Cl1 Cl 0.29987(8) 0.72968(15) 0.12450(8) 0.0741(5) Uani 1 1 d . . . . .
Cl2 Cl 0.28400(8) 0.88127(18) 0.03982(10) 0.0910(7) Uani 1 1 d . . . . .
C77 C 0.2773(3) 0.7569(6) 0.0547(3) 0.0623(17) Uani 1 1 d . . . . .
H77A H 0.3033 0.7201 0.0301 0.075 Uiso 1 1 calc R . . . .
H77B H 0.2343 0.7366 0.0474 0.075 Uiso 1 1 calc R . . . .
Cl3 Cl -0.05367(9) -0.10423(14) 0.55517(6) 0.0713(5) Uani 1 1 d . . . . .
Cl4 Cl -0.01286(8) 0.01051(11) 0.65204(7) 0.0606(4) Uani 1 1 d . . . . .
C78 C -0.0721(3) -0.0586(4) 0.6215(3) 0.0534(14) Uani 1 1 d . . . . .
H78A H -0.1096 -0.0191 0.6176 0.064 Uiso 1 1 calc R . . . .
H78B H -0.0809 -0.1131 0.6458 0.064 Uiso 1 1 calc R . . . .


_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
K1 O1 2.822(3) . ?
K1 O2 2.746(3) . ?
K1 O3 2.767(3) . ?
K1 O4 2.778(3) . ?
K1 O5 2.688(3) . ?
K1 O6 2.774(3) . ?
K1 C50 3.429(4) . ?
K1 C51 3.074(4) . ?
K1 C52 3.411(4) . ?
K1 C55 3.366(5) . ?
O1 C66 1.440(5) . ?
O1 C67 1.370(5) . ?
O2 C72 1.371(5) . ?
O2 C73 1.442(5) . ?
O3 C62 1.377(5) . ?
O3 C63 1.439(5) . ?
O4 C57 1.380(5) . ?
O4 C76 1.432(5) . ?
O5 C64 1.420(5) . ?
O5 C65 1.418(5) . ?
O6 C74 1.429(5) . ?
O6 C75 1.418(5) . ?
C1 C2 1.416(5) . ?
C1 C6 1.400(5) . ?
C1 B1 1.657(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.392(6) . ?
C4 C5 1.383(5) . ?
C5 C6 1.412(5) . ?
C5 C19 1.533(5) . ?
C6 C20 1.536(5) . ?
C7 C8 1.407(5) . ?
C7 C12 1.400(5) . ?
C7 C20 1.537(5) . ?
C8 C9 1.405(5) . ?
C8 B2 1.632(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.382(5) . ?
C12 C19 1.531(5) . ?
C13 C14 1.382(5) . ?
C13 C18 1.386(5) . ?
C13 C19 1.516(5) . ?
C14 C15 1.393(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.393(5) . ?
C17 C18 1.391(5) . ?
C18 C20 1.531(5) . ?
C21 C22 1.423(5) . ?
C21 C26 1.415(5) . ?
C21 B1 1.644(5) . ?
C22 C23 1.395(5) . ?
C22 C27 1.507(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.386(5) . ?
C24 C28 1.511(5) . ?
C25 C26 1.402(5) . ?
C26 C29 1.502(5) . ?
C30 C31 1.416(5) . ?
C30 C35 1.426(5) . ?
C30 B1 1.665(5) . ?
C31 C32 1.400(6) . ?
C31 C36 1.507(6) . ?
C32 C33 1.383(6) . ?
C33 C34 1.380(6) . ?
C33 C37 1.522(6) . ?
C34 C35 1.400(6) . ?
C35 C38 1.517(6) . ?
C39 C40 1.420(5) . ?
C39 C44 1.423(5) . ?
C39 B2 1.646(5) . ?
C40 C41 1.393(5) . ?
C40 C45 1.512(5) . ?
C41 C42 1.379(6) . ?
C42 C43 1.388(6) . ?
C42 C46 1.507(6) . ?
C43 C44 1.393(6) . ?
C44 C47 1.512(6) . ?
C48 C49 1.426(5) . ?
C48 C53 1.426(5) . ?
C48 B2 1.649(5) . ?
C49 C50 1.384(5) . ?
C49 C54 1.506(5) . ?
C50 C51 1.386(6) . ?
C51 C52 1.393(6) . ?
C51 C55 1.495(6) . ?
C52 C53 1.394(5) . ?
C53 C56 1.509(5) . ?
C57 C58 1.387(6) . ?
C57 C62 1.400(6) . ?
C58 C59 1.378(7) . ?
C59 C60 1.366(7) . ?
C60 C61 1.393(6) . ?
C61 C62 1.379(6) . ?
C63 C64 1.498(5) . ?
C65 C66 1.492(6) . ?
C67 C68 1.386(5) . ?
C67 C72 1.406(6) . ?
C68 C69 1.389(6) . ?
C69 C70 1.382(7) . ?
C70 C71 1.394(6) . ?
C71 C72 1.381(6) . ?
C73 C74 1.490(6) . ?
C75 C76 1.498(6) . ?
B1 B2 4.322(5) . ?
B1 C81 1.66(4) . ?
B1 N2 1.63(5) . ?
B2 N1 1.64(5) . ?
B2 C82 1.67(8) . ?
N1 C81 1.16(8) . ?
N2 C82 1.16(13) . ?
Cl1 C77 1.763(7) . ?
Cl2 C77 1.747(8) . ?
Cl3 C78 1.769(6) . ?
Cl4 C78 1.721(6) . ?

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
O1 K1 C50 115.81(9) . . ?
O1 K1 C51 102.11(10) . . ?
O1 K1 C52 78.48(9) . . ?
O1 K1 C55 109.51(11) . . ?
O2 K1 O1 55.15(8) . . ?
O2 K1 O3 157.99(9) . . ?
O2 K1 O4 120.70(9) . . ?
O2 K1 O6 61.44(8) . . ?
O2 K1 C50 114.70(9) . . ?
O2 K1 C51 90.91(10) . . ?
O2 K1 C52 81.22(9) . . ?
O2 K1 C55 76.16(10) . . ?
O3 K1 O1 121.78(8) . . ?
O3 K1 O4 54.93(8) . . ?
O3 K1 O6 111.61(9) . . ?
O3 K1 C50 86.67(9) . . ?
O3 K1 C51 110.46(10) . . ?
O3 K1 C52 120.52(9) . . ?
O3 K1 C55 121.17(11) . . ?
O4 K1 O1 163.59(9) . . ?
O4 K1 C50 80.57(9) . . ?
O4 K1 C51 93.62(10) . . ?
O4 K1 C52 117.53(9) . . ?
O4 K1 C55 82.76(11) . . ?
O5 K1 O1 60.78(8) . . ?
O5 K1 O2 114.14(8) . . ?
O5 K1 O3 61.73(8) . . ?
O5 K1 O4 116.04(8) . . ?
O5 K1 O6 153.52(9) . . ?
O5 K1 C50 104.64(9) . . ?
O5 K1 C51 116.38(10) . . ?
O5 K1 C52 100.36(9) . . ?
O5 K1 C55 142.44(10) . . ?
O6 K1 O1 115.27(8) . . ?
O6 K1 O4 59.47(8) . . ?
O6 K1 C50 100.29(9) . . ?
O6 K1 C51 90.09(10) . . ?
O6 K1 C52 104.38(9) . . ?
O6 K1 C55 63.90(10) . . ?
C51 K1 C50 23.82(10) . . ?
C51 K1 C52 24.09(10) . . ?
C51 K1 C55 26.35(10) . . ?
C52 K1 C50 40.44(9) . . ?
C55 K1 C50 43.61(10) . . ?
C55 K1 C52 43.55(11) . . ?
C66 O1 K1 112.0(2) . . ?
C67 O1 K1 113.2(2) . . ?
C67 O1 C66 116.8(3) . . ?
C72 O2 K1 115.3(2) . . ?
C72 O2 C73 117.0(3) . . ?
C73 O2 K1 116.8(2) . . ?
C62 O3 K1 117.1(2) . . ?
C62 O3 C63 116.3(3) . . ?
C63 O3 K1 115.7(2) . . ?
C57 O4 K1 116.3(2) . . ?
C57 O4 C76 117.9(3) . . ?
C76 O4 K1 118.5(2) . . ?
C64 O5 K1 112.9(2) . . ?
C65 O5 K1 118.7(2) . . ?
C65 O5 C64 111.7(3) . . ?
C74 O6 K1 111.8(2) . . ?
C75 O6 K1 116.0(2) . . ?
C75 O6 C74 112.5(3) . . ?
C2 C1 B1 120.0(3) . . ?
C6 C1 C2 114.5(3) . . ?
C6 C1 B1 125.1(3) . . ?
C3 C2 C1 123.2(4) . . ?
C2 C3 C4 120.6(3) . . ?
C5 C4 C3 118.0(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 C19 125.1(3) . . ?
C6 C5 C19 114.0(3) . . ?
C1 C6 C5 122.6(3) . . ?
C1 C6 C20 126.5(3) . . ?
C5 C6 C20 111.0(3) . . ?
C8 C7 C20 126.6(3) . . ?
C12 C7 C8 121.7(3) . . ?
C12 C7 C20 111.8(3) . . ?
C7 C8 B2 124.4(3) . . ?
C9 C8 C7 114.9(3) . . ?
C9 C8 B2 120.7(3) . . ?
C10 C9 C8 123.9(3) . . ?
C9 C10 C11 119.5(3) . . ?
C12 C11 C10 118.8(3) . . ?
C7 C12 C19 113.7(3) . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 C19 125.4(3) . . ?
C14 C13 C18 120.6(3) . . ?
C14 C13 C19 126.9(3) . . ?
C18 C13 C19 112.5(3) . . ?
C13 C14 C15 119.3(4) . . ?
C16 C15 C14 120.3(4) . . ?
C15 C16 C17 120.2(4) . . ?
C18 C17 C16 119.2(4) . . ?
C13 C18 C17 120.4(3) . . ?
C13 C18 C20 114.0(3) . . ?
C17 C18 C20 125.7(3) . . ?
C12 C19 C5 106.5(3) . . ?
C13 C19 C5 105.4(3) . . ?
C13 C19 C12 105.2(3) . . ?
C6 C20 C7 104.1(3) . . ?
C18 C20 C6 106.8(3) . . ?
C18 C20 C7 107.1(3) . . ?
C22 C21 B1 119.4(3) . . ?
C26 C21 C22 115.7(3) . . ?
C26 C21 B1 124.7(3) . . ?
C21 C22 C27 122.6(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 C27 116.7(3) . . ?
C24 C23 C22 123.3(4) . . ?
C23 C24 C25 116.7(3) . . ?
C23 C24 C28 121.6(4) . . ?
C25 C24 C28 121.7(4) . . ?
C24 C25 C26 122.1(4) . . ?
C21 C26 C29 122.4(3) . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 C29 116.2(3) . . ?
C31 C30 C35 115.9(3) . . ?
C31 C30 B1 126.8(3) . . ?
C35 C30 B1 117.3(3) . . ?
C30 C31 C36 123.5(3) . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 C36 115.5(4) . . ?
C33 C32 C31 122.5(4) . . ?
C32 C33 C37 121.9(4) . . ?
C34 C33 C32 117.4(4) . . ?
C34 C33 C37 120.6(4) . . ?
C33 C34 C35 121.9(4) . . ?
C30 C35 C38 123.1(3) . . ?
C34 C35 C30 121.2(4) . . ?
C34 C35 C38 115.6(4) . . ?
C40 C39 C44 115.0(3) . . ?
C40 C39 B2 120.9(3) . . ?
C44 C39 B2 124.0(3) . . ?
C39 C40 C45 123.2(3) . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 C45 114.9(3) . . ?
C42 C41 C40 122.1(4) . . ?
C41 C42 C43 116.9(4) . . ?
C41 C42 C46 121.0(4) . . ?
C43 C42 C46 122.1(4) . . ?
C42 C43 C44 122.5(4) . . ?
C39 C44 C47 122.8(3) . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 C47 116.1(3) . . ?
C49 C48 B2 120.6(3) . . ?
C53 C48 C49 115.7(3) . . ?
C53 C48 B2 123.2(3) . . ?
C48 C49 C54 121.2(3) . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 C54 117.9(3) . . ?
C49 C50 K1 113.4(2) . . ?
C49 C50 C51 122.4(4) . . ?
C51 C50 K1 63.6(2) . . ?
C50 C51 K1 92.6(2) . . ?
C50 C51 C52 116.6(4) . . ?
C50 C51 C55 122.3(4) . . ?
C52 C51 K1 91.6(2) . . ?
C52 C51 C55 121.0(4) . . ?
C55 C51 K1 87.8(2) . . ?
C51 C52 K1 64.3(2) . . ?
C51 C52 C53 122.4(4) . . ?
C53 C52 K1 114.4(2) . . ?
C48 C53 C56 123.8(3) . . ?
C52 C53 C48 120.2(3) . . ?
C52 C53 C56 116.0(3) . . ?
C51 C55 K1 65.8(2) . . ?
O4 C57 C58 125.4(4) . . ?
O4 C57 C62 114.9(3) . . ?
C58 C57 C62 119.6(4) . . ?
C59 C58 C57 119.4(4) . . ?
C60 C59 C58 121.2(4) . . ?
C59 C60 C61 120.1(4) . . ?
C62 C61 C60 119.4(4) . . ?
O3 C62 C57 114.7(3) . . ?
O3 C62 C61 125.1(4) . . ?
C61 C62 C57 120.2(4) . . ?
O3 C63 C64 107.3(3) . . ?
O5 C64 C63 109.8(3) . . ?
O5 C65 C66 109.8(3) . . ?
O1 C66 C65 107.4(3) . . ?
O1 C67 C68 124.8(4) . . ?
O1 C67 C72 115.3(3) . . ?
C68 C67 C72 119.9(4) . . ?
C67 C68 C69 120.0(4) . . ?
C70 C69 C68 120.3(4) . . ?
C69 C70 C71 120.0(4) . . ?
C72 C71 C70 120.2(4) . . ?
O2 C72 C67 115.4(3) . . ?
O2 C72 C71 125.0(4) . . ?
C71 C72 C67 119.6(4) . . ?
O2 C73 C74 108.6(3) . . ?
O6 C74 C73 109.8(3) . . ?
O6 C75 C76 109.2(3) . . ?
O4 C76 C75 107.5(3) . . ?
C1 B1 C30 120.2(3) . . ?
C1 B1 B2 92.00(19) . . ?
C1 B1 C81 102.6(11) . . ?
C21 B1 C1 109.1(3) . . ?
C21 B1 C30 112.7(3) . . ?
C21 B1 B2 128.6(2) . . ?
C21 B1 C81 111.4(16) . . ?
C30 B1 B2 93.60(19) . . ?
C81 B1 C30 99.8(15) . . ?
C81 B1 B2 17.6(15) . . ?
N2 B1 C1 100.0(14) . . ?
N2 B1 C21 116(2) . . ?
N2 B1 C30 98(2) . . ?
N2 B1 B2 13(2) . . ?
C8 B2 C39 113.5(3) . . ?
C8 B2 C48 113.1(3) . . ?
C8 B2 B1 90.49(19) . . ?
C8 B2 N1 99.8(15) . . ?
C8 B2 C82 100(3) . . ?
C39 B2 C48 118.0(3) . . ?
C39 B2 B1 125.4(2) . . ?
C39 B2 C82 107(3) . . ?
C48 B2 B1 92.2(2) . . ?
C48 B2 C82 102(2) . . ?
N1 B2 C39 110.6(18) . . ?
N1 B2 C48 99.1(13) . . ?
N1 B2 B1 15.0(18) . . ?
C82 B2 B1 18(3) . . ?
C81 N1 B2 168(6) . . ?
N1 C81 B1 158(6) . . ?
C82 N2 B1 174(10) . . ?
N2 C82 B2 154(10) . . ?
Cl2 C77 Cl1 112.3(4) . . ?
Cl4 C78 Cl3 112.8(3) . . ?

_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_1CN
_database_code_depnum_ccdc_archive 'CCDC 1827004'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 Cl2 K O6, C H2 Cl2, C49 H50 B2 N'
_chemical_formula_sum            'C71 H78 B2 Cl4 K N O6'
_chemical_formula_weight         1243.86
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.4096(14)
_cell_length_b                   23.693(2)
_cell_length_c                   19.0628(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.9484(11)
_cell_angle_gamma                90
_cell_volume                     6409.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.541
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0797 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.9277. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            140726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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                10757
_reflns_number_total             14800
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         14800
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.072
_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)+(0.0785P)²+7.7626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1724
_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. Uiso/Uaniso restraints and constraints
B2 \\sim B1 \\sim N2 \\sim C72: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
B2 \\sim B1 \\sim N1 \\sim C71: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(N1) = Uanis(N2)
Uanis(C71) = Uanis(C72)
3. Others
 Sof(N2)=Sof(C72)=1-FVAR(1)
 Sof(N1)=Sof(C71)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C57(H57A,H57B), C58(H58A,H58B), C65(H65A,H65B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B)
4.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C52(H52), C53(H53), C54(H54), C61(H61), C62(H62), C63(H63),
 C64(H64), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C15(H15),
 C17(H17), C24(H24), C26(H26), C33(H33), C35(H35), C42(H42), C44(H44)
4.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
K1 K 0.14200(4) 0.39928(3) 0.05282(4) 0.02900(15) Uani 1 1 d . . . . .
Cl1 Cl 0.24750(6) 0.27866(3) 0.17120(4) 0.04079(19) Uani 1 1 d . . . . .
Cl2 Cl 0.25204(5) 0.18372(3) 0.07508(5) 0.0436(2) Uani 1 1 d . . . . .
O1 O 0.11412(13) 0.48107(8) 0.14499(11) 0.0278(4) Uani 1 1 d . . . . .
O2 O -0.02292(12) 0.41199(8) 0.07682(11) 0.0246(4) Uani 1 1 d . . . . .
O3 O 0.00111(13) 0.32206(8) -0.00995(11) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.17595(12) 0.30776(8) -0.02212(10) 0.0252(4) Uani 1 1 d . . . . .
O5 O 0.31700(12) 0.37225(8) 0.05651(10) 0.0238(4) Uani 1 1 d . . . . .
O6 O 0.29603(12) 0.46096(8) 0.14618(10) 0.0253(4) Uani 1 1 d . . . . .
C49 C 0.02515(18) 0.50274(12) 0.12769(15) 0.0240(5) Uani 1 1 d . . . . .
C50 C -0.04938(18) 0.46498(11) 0.09041(15) 0.0232(5) Uani 1 1 d . . . . .
C51 C -0.14151(19) 0.48222(12) 0.07216(15) 0.0261(6) Uani 1 1 d . . . . .
H51 H -0.1920 0.4571 0.0464 0.031 Uiso 1 1 calc R . . . .
C52 C -0.1602(2) 0.53604(12) 0.09138(16) 0.0288(6) Uani 1 1 d . . . . .
H52 H -0.2234 0.5476 0.0794 0.035 Uiso 1 1 calc R . . . .
C53 C -0.0872(2) 0.57272(12) 0.12782(17) 0.0300(6) Uani 1 1 d . . . . .
H53 H -0.1002 0.6095 0.1411 0.036 Uiso 1 1 calc R . . . .
C54 C 0.0058(2) 0.55635(12) 0.14535(17) 0.0294(6) Uani 1 1 d . . . . .
H54 H 0.0557 0.5822 0.1695 0.035 Uiso 1 1 calc R . . . .
C55 C -0.09775(18) 0.37307(12) 0.03825(16) 0.0265(6) Uani 1 1 d . . . . .
H55A H -0.1357 0.3869 -0.0138 0.032 Uiso 1 1 calc R . . . .
H55B H -0.1397 0.3694 0.0663 0.032 Uiso 1 1 calc R . . . .
C56 C -0.0546(2) 0.31709(12) 0.03439(18) 0.0279(6) Uani 1 1 d . . . . .
H56A H -0.105(2) 0.2896(14) 0.0132(18) 0.029(8) Uiso 1 1 d . . . . .
H56B H -0.020(2) 0.3025(14) 0.0818(19) 0.028(8) Uiso 1 1 d . . . . .
C57 C 0.03391(19) 0.26815(11) -0.02226(17) 0.0271(6) Uani 1 1 d . . . . .
H57A H -0.0205 0.2437 -0.0507 0.032 Uiso 1 1 calc R . . . .
H57B H 0.0702 0.2500 0.0274 0.032 Uiso 1 1 calc R . . . .
C58 C 0.09505(18) 0.27446(12) -0.06633(16) 0.0270(6) Uani 1 1 d . . . . .
H58A H 0.1154 0.2369 -0.0768 0.032 Uiso 1 1 calc R . . . .
H58B H 0.0595 0.2933 -0.1156 0.032 Uiso 1 1 calc R . . . .
C59 C 0.24699(18) 0.31209(11) -0.04893(15) 0.0238(5) Uani 1 1 d . . . . .
C60 C 0.32304(18) 0.34701(11) -0.00648(14) 0.0226(5) Uani 1 1 d . . . . .
C61 C 0.39773(18) 0.35406(12) -0.02900(15) 0.0253(5) Uani 1 1 d . . . . .
H61 H 0.4487 0.3782 -0.0010 0.030 Uiso 1 1 calc R . . . .
C62 C 0.3976(2) 0.32566(13) -0.09267(16) 0.0308(6) Uani 1 1 d . . . . .
H62 H 0.4491 0.3301 -0.1078 0.037 Uiso 1 1 calc R . . . .
C63 C 0.3239(2) 0.29119(14) -0.13394(17) 0.0340(7) Uani 1 1 d . . . . .
H63 H 0.3245 0.2719 -0.1775 0.041 Uiso 1 1 calc R . . . .
C64 C 0.2481(2) 0.28434(13) -0.11218(16) 0.0318(6) Uani 1 1 d . . . . .
H64 H 0.1970 0.2605 -0.1410 0.038 Uiso 1 1 calc R . . . .
C65 C 0.39499(18) 0.40696(12) 0.10224(15) 0.0244(5) Uani 1 1 d . . . . .
H65A H 0.4001 0.4402 0.0727 0.029 Uiso 1 1 calc R . . . .
H65B H 0.4545 0.3853 0.1181 0.029 Uiso 1 1 calc R . . . .
C66 C 0.37792(18) 0.42550(12) 0.17079(16) 0.0259(6) Uani 1 1 d . . . . .
H66A H 0.433(2) 0.4474(14) 0.2034(18) 0.032(8) Uiso 1 1 d . . . . .
H66B H 0.3667(19) 0.3924(13) 0.1997(16) 0.021(7) Uiso 1 1 d . . . . .
C67 C 0.28074(19) 0.48377(13) 0.20946(16) 0.0295(6) Uani 1 1 d . . . . .
H67A H 0.3351 0.5075 0.2404 0.035 Uiso 1 1 calc R . . . .
H67B H 0.2744 0.4528 0.2420 0.035 Uiso 1 1 calc R . . . .
C68 C 0.19270(19) 0.51861(12) 0.18077(18) 0.0309(6) Uani 1 1 d . . . . .
H68A H 0.1854 0.5389 0.2236 0.037 Uiso 1 1 calc R . . . .
H68B H 0.1958 0.5468 0.1435 0.037 Uiso 1 1 calc R . . . .
C69 C 0.3155(2) 0.24019(13) 0.13120(19) 0.0368(7) Uani 1 1 d . . . . .
H69A H 0.3359 0.2658 0.0995 0.044 Uiso 1 1 calc R . . . .
H69B H 0.3727 0.2255 0.1727 0.044 Uiso 1 1 calc R . . . .
Cl3 Cl 0.17824(6) 0.47411(4) 0.35050(5) 0.0455(2) Uani 1 1 d . . . . .
Cl4 Cl 0.18439(7) 0.36117(4) 0.29112(8) 0.0656(3) Uani 1 1 d . . . . .
C70 C 0.1123(2) 0.41460(14) 0.3039(2) 0.0423(8) Uani 1 1 d . . . . .
H70A H 0.0650 0.4261 0.2536 0.051 Uiso 1 1 calc R . . . .
H70B H 0.0780 0.3995 0.3343 0.051 Uiso 1 1 calc R . . . .
C1 C 0.29775(16) 0.79130(10) 0.40284(13) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.29937(17) 0.77354(11) 0.47520(14) 0.0207(5) Uani 1 1 d . . . . .
H2 H 0.2805 0.7360 0.4795 0.025 Uiso 1 1 calc R . . . .
C3 C 0.32653(18) 0.80752(12) 0.53918(14) 0.0230(5) Uani 1 1 d . . . . .
H3 H 0.3267 0.7924 0.5854 0.028 Uiso 1 1 calc R . . . .
C4 C 0.35393(17) 0.86403(12) 0.53737(14) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.3731 0.8878 0.5809 0.028 Uiso 1 1 calc R . . . .
C5 C 0.35092(16) 0.88223(11) 0.46848(14) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.32247(16) 0.84711(10) 0.40265(13) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.34011(16) 0.89696(10) 0.35784(14) 0.0179(5) Uani 1 1 d . . . . .
C8 C 0.33562(16) 0.91788(10) 0.28896(13) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.37277(17) 0.97395(10) 0.29530(15) 0.0209(5) Uani 1 1 d . . . . .
H9 H 0.3782 0.9900 0.2515 0.025 Uiso 1 1 calc R . . . .
C10 C 0.40114(17) 1.00606(11) 0.36051(15) 0.0229(5) Uani 1 1 d . . . . .
H10 H 0.4235 1.0433 0.3597 0.027 Uiso 1 1 calc R . . . .
C11 C 0.39780(17) 0.98501(11) 0.42851(15) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.4141 1.0073 0.4732 0.027 Uiso 1 1 calc R . . . .
C12 C 0.36928(16) 0.92995(11) 0.42545(14) 0.0189(5) Uani 1 1 d . . . . .
C13 C 0.33941(17) 0.70255(10) 0.31914(14) 0.0180(5) Uani 1 1 d . . . . .
C14 C 0.30774(18) 0.67088(10) 0.25075(14) 0.0205(5) Uani 1 1 d . . . . .
C15 C 0.36644(19) 0.63157(11) 0.23696(15) 0.0241(5) Uani 1 1 d . . . . .
H15 H 0.3431 0.6108 0.1907 0.029 Uiso 1 1 calc R . . . .
C16 C 0.4574(2) 0.62182(11) 0.28818(16) 0.0266(6) Uani 1 1 d . . . . .
C17 C 0.48973(18) 0.65359(11) 0.35446(15) 0.0245(5) Uani 1 1 d . . . . .
H17 H 0.5522 0.6478 0.3905 0.029 Uiso 1 1 calc R . . . .
C18 C 0.43357(18) 0.69385(11) 0.37005(14) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.20997(19) 0.67680(11) 0.18888(15) 0.0248(5) Uani 1 1 d . . . . .
H19A H 0.1631 0.6634 0.2080 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.2057 0.6543 0.1445 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.1979 0.7165 0.1740 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.5190(2) 0.57802(14) 0.2735(2) 0.0395(7) Uani 1 1 d . . . . .
H20A H 0.5276 0.5462 0.3083 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.5805 0.5946 0.2817 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.4890 0.5647 0.2207 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.47952(19) 0.72585(12) 0.44405(16) 0.0286(6) Uani 1 1 d . . . . .
H21A H 0.4697 0.7664 0.4343 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.5472 0.7178 0.4660 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.4514 0.7141 0.4798 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.16466(17) 0.71854(10) 0.32380(13) 0.0186(5) Uani 1 1 d . . . . .
C23 C 0.15995(18) 0.66324(11) 0.35034(14) 0.0202(5) Uani 1 1 d . . . . .
C24 C 0.07345(18) 0.63927(11) 0.34119(15) 0.0235(5) Uani 1 1 d . . . . .
H24 H 0.0724 0.6017 0.3583 0.028 Uiso 1 1 calc R . . . .
C25 C -0.01096(18) 0.66821(12) 0.30813(15) 0.0248(5) Uani 1 1 d . . . . .
C26 C -0.00633(18) 0.72333(12) 0.28575(15) 0.0244(5) Uani 1 1 d . . . . .
H26 H -0.0628 0.7447 0.2649 0.029 Uiso 1 1 calc R . . . .
C27 C 0.07865(18) 0.74847(11) 0.29284(14) 0.0227(5) Uani 1 1 d . . . . .
C28 C 0.24595(19) 0.62664(11) 0.39089(15) 0.0241(5) Uani 1 1 d . . . . .
H28A H 0.2648 0.6080 0.3531 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.2307 0.5980 0.4214 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.2978 0.6503 0.4243 0.036 Uiso 1 1 calc GR . . . .
C29 C -0.10343(19) 0.64190(14) 0.30032(17) 0.0326(6) Uani 1 1 d . . . . .
H29A H -0.0945 0.6013 0.3107 0.049 Uiso 1 1 calc GR . . . .
H29B H -0.1500 0.6478 0.2484 0.049 Uiso 1 1 calc GR . . . .
H29C H -0.1258 0.6595 0.3367 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.07325(19) 0.80931(12) 0.26694(17) 0.0298(6) Uani 1 1 d . . . . .
H30A H 0.1276 0.8302 0.3022 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.0150 0.8265 0.2662 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.0736 0.8106 0.2157 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.36859(17) 0.89013(10) 0.16624(14) 0.0185(5) Uani 1 1 d . . . . .
C32 C 0.36656(18) 0.93486(11) 0.11585(14) 0.0224(5) Uani 1 1 d . . . . .
C33 C 0.43394(19) 0.93820(12) 0.08417(15) 0.0269(6) Uani 1 1 d . . . . .
H33 H 0.4314 0.9691 0.0516 0.032 Uiso 1 1 calc R . . . .
C34 C 0.50429(19) 0.89850(13) 0.09808(15) 0.0276(6) Uani 1 1 d . . . . .
C35 C 0.50767(18) 0.85560(12) 0.14730(15) 0.0258(6) Uani 1 1 d . . . . .
H35 H 0.5558 0.8279 0.1584 0.031 Uiso 1 1 calc R . . . .
C36 C 0.44291(17) 0.85108(11) 0.18167(14) 0.0216(5) Uani 1 1 d . . . . .
C37 C 0.29081(19) 0.97940(12) 0.09008(16) 0.0279(6) Uani 1 1 d . . . . .
H37A H 0.2349 0.9643 0.0487 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.3140 1.0125 0.0719 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.2742 0.9903 0.1329 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.5744(2) 0.90326(16) 0.0609(2) 0.0413(8) Uani 1 1 d . . . . .
H38A H 0.5406 0.9062 0.0055 0.062 Uiso 1 1 calc GR . . . .
H38B H 0.6148 0.8697 0.0730 0.062 Uiso 1 1 calc GR . . . .
H38C H 0.6134 0.9370 0.0799 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.4570(2) 0.80202(13) 0.23605(17) 0.0308(6) Uani 1 1 d . . . . .
H39A H 0.4513 0.8154 0.2827 0.046 Uiso 1 1 calc GR . . . .
H39B H 0.5198 0.7858 0.2487 0.046 Uiso 1 1 calc GR . . . .
H39C H 0.4090 0.7732 0.2119 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.18125(16) 0.90233(10) 0.14861(13) 0.0172(5) Uani 1 1 d . . . . .
C41 C 0.12135(18) 0.94149(10) 0.16356(15) 0.0211(5) Uani 1 1 d . . . . .
C42 C 0.03083(18) 0.95132(11) 0.10929(16) 0.0255(6) Uani 1 1 d . . . . .
H42 H -0.0068 0.9791 0.1199 0.031 Uiso 1 1 calc R . . . .
C43 C -0.00683(18) 0.92258(11) 0.04091(15) 0.0254(5) Uani 1 1 d . . . . .
C44 C 0.04965(18) 0.88234(11) 0.02775(15) 0.0231(5) Uani 1 1 d . . . . .
H44 H 0.0252 0.8610 -0.0180 0.028 Uiso 1 1 calc R . . . .
C45 C 0.14123(17) 0.87189(10) 0.07924(14) 0.0192(5) Uani 1 1 d . . . . .
C46 C 0.1480(2) 0.97509(13) 0.23613(16) 0.0314(6) Uani 1 1 d . . . . .
H46A H 0.1704 0.9494 0.2799 0.047 Uiso 1 1 calc GR . . . .
H46B H 0.0928 0.9958 0.2358 0.047 Uiso 1 1 calc GR . . . .
H46C H 0.1981 1.0018 0.2399 0.047 Uiso 1 1 calc GR . . . .
C47 C -0.1045(2) 0.93515(14) -0.01573(18) 0.0361(7) Uani 1 1 d . . . . .
H47A H -0.1496 0.9303 0.0086 0.054 Uiso 1 1 calc GR . . . .
H47B H -0.1205 0.9092 -0.0590 0.054 Uiso 1 1 calc GR . . . .
H47C H -0.1073 0.9741 -0.0337 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.19505(18) 0.82754(11) 0.05629(14) 0.0233(5) Uani 1 1 d . . . . .
H48A H 0.2514 0.8445 0.0530 0.035 Uiso 1 1 calc GR . . . .
H48B H 0.1550 0.8120 0.0065 0.035 Uiso 1 1 calc GR . . . .
H48C H 0.2139 0.7973 0.0943 0.035 Uiso 1 1 calc GR . . . .
B2 B 0.29104(19) 0.88666(11) 0.20561(15) 0.0171(5) Uani 1 1 d . U . . .
B1 B 0.26444(19) 0.74742(12) 0.33100(15) 0.0176(5) Uani 1 1 d . U . . .
N1 N 0.2753(17) 0.8238(11) 0.2317(13) 0.016(3) Uani 0.47(3) 1 d . U P A 1
C71 C 0.257(2) 0.7917(14) 0.2641(13) 0.020(4) Uani 0.47(3) 1 d . U P A 1
N2 N 0.2529(13) 0.7889(8) 0.2633(10) 0.016(3) Uani 0.53(3) 1 d . U P A 2
C72 C 0.2732(19) 0.8273(13) 0.2306(12) 0.020(4) Uani 0.53(3) 1 d . U 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
K1 Cl1 3.6113(11) . ?
K1 O1 2.760(2) . ?
K1 O2 2.7687(19) . ?
K1 O3 2.7326(19) . ?
K1 O4 2.7567(19) . ?
K1 O5 2.7458(19) . ?
K1 O6 2.7645(19) . ?
K1 C52 3.253(3) 3_565 ?
K1 C53 3.278(3) 3_565 ?
Cl1 C69 1.770(3) . ?
Cl2 C69 1.754(3) . ?
O1 C49 1.378(3) . ?
O1 C68 1.442(3) . ?
O2 C50 1.375(3) . ?
O2 C55 1.435(3) . ?
O3 C56 1.426(3) . ?
O3 C57 1.426(3) . ?
O4 C58 1.438(3) . ?
O4 C59 1.381(3) . ?
O5 C60 1.377(3) . ?
O5 C65 1.437(3) . ?
O6 C66 1.434(3) . ?
O6 C67 1.423(3) . ?
C49 C50 1.410(4) . ?
C49 C54 1.376(4) . ?
C50 C51 1.385(4) . ?
C51 C52 1.388(4) . ?
C52 K1 3.253(3) 3_565 ?
C52 C53 1.376(4) . ?
C53 K1 3.278(3) 3_565 ?
C53 C54 1.393(4) . ?
C55 C56 1.498(4) . ?
C57 C58 1.494(4) . ?
C59 C60 1.405(4) . ?
C59 C64 1.379(4) . ?
C60 C61 1.386(4) . ?
C61 C62 1.387(4) . ?
C62 C63 1.371(4) . ?
C63 C64 1.393(4) . ?
C65 C66 1.496(4) . ?
C67 C68 1.497(4) . ?
Cl3 C70 1.762(3) . ?
Cl4 C70 1.763(3) . ?
C1 C2 1.433(3) . ?
C1 C6 1.376(3) . ?
C1 B1 1.635(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.408(4) . ?
C4 C5 1.366(4) . ?
C5 C6 1.425(3) . ?
C5 C12 1.487(4) . ?
C6 C7 1.543(3) . ?
C7 C8 1.380(3) . ?
C7 C12 1.422(3) . ?
C8 C9 1.433(3) . ?
C8 B2 1.641(4) . ?
C9 C10 1.375(4) . ?
C10 C11 1.408(4) . ?
C11 C12 1.371(4) . ?
C13 C14 1.416(3) . ?
C13 C18 1.411(3) . ?
C13 B1 1.649(4) . ?
C14 C15 1.393(4) . ?
C14 C19 1.515(3) . ?
C15 C16 1.379(4) . ?
C16 C17 1.386(4) . ?
C16 C20 1.505(4) . ?
C17 C18 1.395(4) . ?
C18 C21 1.512(4) . ?
C22 C23 1.416(4) . ?
C22 C27 1.413(3) . ?
C22 B1 1.639(4) . ?
C23 C24 1.396(4) . ?
C23 C28 1.519(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.384(4) . ?
C25 C29 1.508(4) . ?
C26 C27 1.396(4) . ?
C27 C30 1.516(4) . ?
C31 C32 1.423(4) . ?
C31 C36 1.411(3) . ?
C31 B2 1.643(4) . ?
C32 C33 1.392(4) . ?
C32 C37 1.507(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.370(4) . ?
C34 C38 1.511(4) . ?
C35 C36 1.395(4) . ?
C36 C39 1.516(4) . ?
C40 C41 1.414(3) . ?
C40 C45 1.419(3) . ?
C40 B2 1.657(3) . ?
C41 C42 1.395(4) . ?
C41 C46 1.508(4) . ?
C42 C43 1.382(4) . ?
C43 C44 1.378(4) . ?
C43 C47 1.501(4) . ?
C44 C45 1.391(3) . ?
C45 C48 1.505(4) . ?
B2 N1 1.62(3) . ?
B2 C72 1.54(4) . ?
B1 C71 1.62(3) . ?
B1 N2 1.58(2) . ?
N1 C71 1.08(4) . ?
N2 C72 1.21(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 Cl1 107.57(5) . . ?
O1 K1 O2 55.78(5) . . ?
O1 K1 O6 61.75(5) . . ?
O1 K1 C52 107.06(7) . 3_565 ?
O1 K1 C53 119.11(7) . 3_565 ?
O2 K1 Cl1 101.62(5) . . ?
O2 K1 C52 118.39(7) . 3_565 ?
O2 K1 C53 105.93(7) . 3_565 ?
O3 K1 Cl1 80.27(4) . . ?
O3 K1 O1 117.04(6) . . ?
O3 K1 O2 61.41(5) . . ?
O3 K1 O4 61.66(5) . . ?
O3 K1 O5 117.37(6) . . ?
O3 K1 O6 166.40(6) . . ?
O3 K1 C52 105.12(7) . 3_565 ?
O3 K1 C53 80.80(7) . 3_565 ?
O4 K1 Cl1 64.61(4) . . ?
O4 K1 O1 172.06(6) . . ?
O4 K1 O2 122.89(6) . . ?
O4 K1 O6 117.43(6) . . ?
O4 K1 C52 80.58(7) . 3_565 ?
O4 K1 C53 68.78(7) . 3_565 ?
O5 K1 Cl1 66.49(4) . . ?
O5 K1 O1 122.87(6) . . ?
O5 K1 O2 167.62(6) . . ?
O5 K1 O4 56.42(5) . . ?
O5 K1 O6 61.23(5) . . ?
O5 K1 C52 73.99(6) . 3_565 ?
O5 K1 C53 85.55(6) . 3_565 ?
O6 K1 Cl1 87.23(4) . . ?
O6 K1 O2 116.69(6) . . ?
O6 K1 C52 87.69(7) . 3_565 ?
O6 K1 C53 111.98(7) . 3_565 ?
C52 K1 Cl1 137.27(5) 3_565 . ?
C52 K1 C53 24.33(7) 3_565 3_565 ?
C53 K1 Cl1 133.27(5) 3_565 . ?
C69 Cl1 K1 109.65(11) . . ?
C49 O1 K1 119.78(15) . . ?
C49 O1 C68 117.2(2) . . ?
C68 O1 K1 115.08(16) . . ?
C50 O2 K1 119.27(15) . . ?
C50 O2 C55 116.4(2) . . ?
C55 O2 K1 116.83(15) . . ?
C56 O3 K1 110.81(15) . . ?
C56 O3 C57 111.0(2) . . ?
C57 O3 K1 113.56(14) . . ?
C58 O4 K1 116.05(15) . . ?
C59 O4 K1 118.13(15) . . ?
C59 O4 C58 117.1(2) . . ?
C60 O5 K1 118.60(14) . . ?
C60 O5 C65 116.9(2) . . ?
C65 O5 K1 117.57(15) . . ?
C66 O6 K1 109.03(15) . . ?
C67 O6 K1 111.23(15) . . ?
C67 O6 C66 111.1(2) . . ?
O1 C49 C50 115.0(2) . . ?
C54 C49 O1 125.2(2) . . ?
C54 C49 C50 119.8(2) . . ?
O2 C50 C49 115.5(2) . . ?
O2 C50 C51 124.9(2) . . ?
C51 C50 C49 119.5(2) . . ?
C50 C51 C52 120.2(3) . . ?
C51 C52 K1 96.59(17) . 3_565 ?
C53 C52 K1 78.82(17) . 3_565 ?
C53 C52 C51 120.0(3) . . ?
C52 C53 K1 76.85(17) . 3_565 ?
C52 C53 C54 120.5(3) . . ?
C54 C53 K1 97.36(18) . 3_565 ?
C49 C54 C53 120.0(3) . . ?
O2 C55 C56 108.1(2) . . ?
O3 C56 C55 109.7(2) . . ?
O3 C57 C58 110.1(2) . . ?
O4 C58 C57 108.5(2) . . ?
O4 C59 C60 115.7(2) . . ?
C64 C59 O4 124.7(2) . . ?
C64 C59 C60 119.5(2) . . ?
O5 C60 C59 115.7(2) . . ?
O5 C60 C61 124.4(2) . . ?
C61 C60 C59 120.0(2) . . ?
C60 C61 C62 119.6(3) . . ?
C63 C62 C61 120.6(3) . . ?
C62 C63 C64 120.1(3) . . ?
C59 C64 C63 120.1(3) . . ?
O5 C65 C66 107.9(2) . . ?
O6 C66 C65 108.6(2) . . ?
O6 C67 C68 109.0(2) . . ?
O1 C68 C67 107.9(2) . . ?
Cl2 C69 Cl1 111.89(17) . . ?
Cl3 C70 Cl4 111.91(18) . . ?
C2 C1 B1 120.1(2) . . ?
C6 C1 C2 112.6(2) . . ?
C6 C1 B1 127.3(2) . . ?
C3 C2 C1 124.3(2) . . ?
C2 C3 C4 121.5(2) . . ?
C5 C4 C3 115.2(2) . . ?
C4 C5 C6 123.1(2) . . ?
C4 C5 C12 145.9(2) . . ?
C6 C5 C12 91.00(19) . . ?
C1 C6 C5 123.3(2) . . ?
C1 C6 C7 147.7(2) . . ?
C5 C6 C7 88.87(19) . . ?
C8 C7 C6 148.0(2) . . ?
C8 C7 C12 123.1(2) . . ?
C12 C7 C6 88.90(19) . . ?
C7 C8 C9 112.5(2) . . ?
C7 C8 B2 127.3(2) . . ?
C9 C8 B2 120.2(2) . . ?
C10 C9 C8 124.4(2) . . ?
C9 C10 C11 121.6(2) . . ?
C12 C11 C10 115.1(2) . . ?
C7 C12 C5 91.2(2) . . ?
C11 C12 C5 145.8(2) . . ?
C11 C12 C7 123.0(2) . . ?
C14 C13 B1 117.4(2) . . ?
C18 C13 C14 116.7(2) . . ?
C18 C13 B1 126.0(2) . . ?
C13 C14 C19 123.3(2) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 C19 115.9(2) . . ?
C16 C15 C14 122.2(2) . . ?
C15 C16 C17 117.4(2) . . ?
C15 C16 C20 121.6(3) . . ?
C17 C16 C20 121.0(3) . . ?
C16 C17 C18 122.2(2) . . ?
C13 C18 C21 123.4(2) . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 C21 116.0(2) . . ?
C23 C22 B1 122.2(2) . . ?
C27 C22 C23 116.3(2) . . ?
C27 C22 B1 121.5(2) . . ?
C22 C23 C28 123.6(2) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 C28 115.6(2) . . ?
C25 C24 C23 122.5(2) . . ?
C24 C25 C29 121.6(3) . . ?
C26 C25 C24 117.1(2) . . ?
C26 C25 C29 121.3(3) . . ?
C25 C26 C27 122.1(2) . . ?
C22 C27 C30 122.5(2) . . ?
C26 C27 C22 121.2(2) . . ?
C26 C27 C30 116.4(2) . . ?
C32 C31 B2 121.2(2) . . ?
C36 C31 C32 115.6(2) . . ?
C36 C31 B2 123.2(2) . . ?
C31 C32 C37 123.5(2) . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 C37 115.6(2) . . ?
C34 C33 C32 122.7(3) . . ?
C33 C34 C38 120.7(3) . . ?
C35 C34 C33 117.0(2) . . ?
C35 C34 C38 122.2(3) . . ?
C34 C35 C36 122.4(3) . . ?
C31 C36 C39 122.2(2) . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 C39 116.2(2) . . ?
C41 C40 C45 116.1(2) . . ?
C41 C40 B2 126.5(2) . . ?
C45 C40 B2 117.3(2) . . ?
C40 C41 C46 124.4(2) . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 C46 115.4(2) . . ?
C43 C42 C41 123.2(2) . . ?
C42 C43 C47 121.0(3) . . ?
C44 C43 C42 116.7(2) . . ?
C44 C43 C47 122.3(3) . . ?
C43 C44 C45 122.2(2) . . ?
C40 C45 C48 122.5(2) . . ?
C44 C45 C40 121.3(2) . . ?
C44 C45 C48 116.2(2) . . ?
C8 B2 C31 108.38(19) . . ?
C8 B2 C40 118.0(2) . . ?
C31 B2 C40 115.3(2) . . ?
N1 B2 C8 100.0(8) . . ?
N1 B2 C31 114.2(9) . . ?
N1 B2 C40 99.8(8) . . ?
C72 B2 C8 99.8(8) . . ?
C72 B2 C31 115.8(9) . . ?
C72 B2 C40 98.5(9) . . ?
C1 B1 C13 121.1(2) . . ?
C1 B1 C22 108.3(2) . . ?
C22 B1 C13 113.8(2) . . ?
C71 B1 C1 98.6(10) . . ?
C71 B1 C13 98.5(11) . . ?
C71 B1 C22 115.4(11) . . ?
N2 B1 C1 100.9(7) . . ?
N2 B1 C13 98.7(8) . . ?
N2 B1 C22 112.9(7) . . ?
C71 N1 B2 158(3) . . ?
N1 C71 B1 162(3) . . ?
C72 N2 B1 157.0(19) . . ?
N2 C72 B2 163(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
