# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mgy5-sr
_database_code_depnum_ccdc_archive 'CCDC 1967673'
loop_
_audit_author_name
_audit_author_address
Meng
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30.50 H26 B Cl N4 O3'
_chemical_formula_weight         542.81

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.763(3)
_cell_length_b                   13.803(4)
_cell_length_c                   17.801(5)
_cell_angle_alpha                87.689(8)
_cell_angle_beta                 88.933(8)
_cell_angle_gamma                86.818(8)
_cell_volume                     2883.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5636
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      21.49

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37939
_diffrn_reflns_av_unetI/netI     0.1863
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         27.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12722
_reflns_number_gt                5106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12722
_refine_ls_number_parameters     726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2055
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2557
_refine_ls_wR_factor_gt          0.2147
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3333(3) 0.7863(3) 1.0492(2) 0.0389(10) Uani 1 1 d . . . . .
Cl1 Cl 0.62876(14) 0.84626(12) 0.32174(9) 0.0963(5) Uani 1 1 d . . . . .
O1 O 0.2112(2) 0.6816(2) 0.98639(15) 0.0514(8) Uani 1 1 d . . . . .
N1 N 0.8619(3) 0.6362(3) 1.1755(2) 0.0553(10) Uani 1 1 d . . . . .
B1 B 0.4316(4) 0.7010(3) 1.0558(2) 0.0353(10) Uani 1 1 d . . . . .
C2 C 0.2312(4) 0.7731(3) 1.0158(2) 0.0455(10) Uani 1 1 d . . . . .
Cl2 Cl 0.6169(2) 0.63843(14) 0.32238(13) 0.1518(10) Uani 1 1 d . . . . .
O2 O 0.4468(3) 0.9024(2) 1.10595(16) 0.0559(8) Uani 1 1 d . . . . .
N2 N 0.6168(3) 0.4852(2) 0.78732(16) 0.0451(9) Uani 1 1 d . . . . .
B2 B 0.3940(4) 0.0917(3) 0.3599(2) 0.0372(11) Uani 1 1 d . . . . .
N3 N 0.6932(3) 0.4140(3) 0.76477(18) 0.0508(9) Uani 1 1 d . . . . .
C3 C 0.1440(4) 0.8437(3) 1.0061(2) 0.0605(13) Uani 1 1 d . . . . .
H3 H 0.0749 0.8303 0.9828 0.073 Uiso 1 1 calc R U . . .
O3 O 0.8633(3) 0.7110(2) 1.05707(16) 0.0565(8) Uani 1 1 d . . . . .
O4 O 0.6143(3) 0.0818(2) 0.28097(13) 0.0512(8) Uani 1 1 d . . . . .
C4 C 0.1619(5) 0.9338(4) 1.0317(3) 0.0679(14) Uani 1 1 d . . . . .
H4 H 0.1032 0.9837 1.0272 0.081 Uiso 1 1 calc R U . . .
N4 N 0.6020(3) 0.3694(2) 0.87022(15) 0.0374(8) Uani 1 1 d . . . . .
N5 N 0.0326(3) 0.0830(3) 0.56608(19) 0.0514(9) Uani 1 1 d . . . . .
C5 C 0.2665(4) 0.9542(3) 1.0648(3) 0.0575(12) Uani 1 1 d . . . . .
H5 H 0.2803 1.0175 1.0804 0.069 Uiso 1 1 calc R U . . .
O5 O 0.2206(3) 0.1918(2) 0.26124(15) 0.0616(9) Uani 1 1 d . . . . .
O6 O 0.1251(3) 0.2254(2) 0.56446(17) 0.0566(8) Uani 1 1 d . . . . .
C6 C 0.3471(4) 0.8786(3) 1.0734(2) 0.0442(10) Uani 1 1 d . . . . .
N6 N 0.6740(3) 0.1745(2) 0.62863(17) 0.0432(8) Uani 1 1 d . . . . .
N7 N 0.6764(3) 0.1584(3) 0.70428(17) 0.0514(9) Uani 1 1 d . . . . .
C7 C 0.5477(3) 0.7505(3) 1.07019(19) 0.0362(9) Uani 1 1 d . . . . .
N8 N 0.6370(3) 0.0242(2) 0.64723(16) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.5450(4) 0.8469(3) 1.0940(2) 0.0476(11) Uani 1 1 d . . . . .
C9 C 0.6457(5) 0.8942(3) 1.1072(3) 0.0686(14) Uani 1 1 d . . . . .
H9 H 0.6402 0.9589 1.1238 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7490(4) 0.8499(4) 1.0969(3) 0.0662(14) Uani 1 1 d . . . . .
H10 H 0.8163 0.8823 1.1060 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6592(4) 0.7075(3) 1.06033(19) 0.0395(10) Uani 1 1 d . . . . .
H12 H 0.6672 0.6426 1.0444 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7549(4) 0.7547(3) 1.0726(2) 0.0471(11) Uani 1 1 d . . . . .
C13 C 0.4153(3) 0.6359(3) 0.98258(19) 0.0348(9) Uani 1 1 d . . . . .
C15 C 0.2761(4) 0.5686(3) 0.8998(2) 0.0467(10) Uani 1 1 d . . . . .
H15 H 0.1992 0.5652 0.8851 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3027(4) 0.6291(3) 0.9562(2) 0.0410(10) Uani 1 1 d . . . . .
C17 C 0.4716(3) 0.5200(3) 0.88624(18) 0.0357(9) Uani 1 1 d . . . . .
C16 C 0.3610(4) 0.5135(3) 0.8648(2) 0.0415(10) Uani 1 1 d . . . . .
H16 H 0.3431 0.4715 0.8262 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4983(3) 0.5811(3) 0.94312(18) 0.0354(9) Uani 1 1 d . . . . .
H18 H 0.5760 0.5856 0.9555 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9087(4) 0.6424(3) 1.1080(2) 0.0480(11) Uani 1 1 d . . . . .
C20 C 0.9995(4) 0.5861(3) 1.0822(3) 0.0558(12) Uani 1 1 d . . . . .
H20 H 1.0282 0.5958 1.0324 0.067 Uiso 1 1 calc R U . . .
C21 C 1.0480(4) 0.5159(4) 1.1291(3) 0.0560(12) Uani 1 1 d . . . . .
C23 C 0.9107(5) 0.5672(4) 1.2213(3) 0.0712(15) Uani 1 1 d . . . . .
H23 H 0.8801 0.5597 1.2708 0.085 Uiso 1 1 calc R U . . .
C22 C 1.0027(5) 0.5061(4) 1.2013(3) 0.0725(15) Uani 1 1 d . . . . .
H22 H 1.0341 0.4586 1.2363 0.087 Uiso 1 1 calc R U . . .
C24 C 1.1482(5) 0.4494(4) 1.1054(3) 0.0893(18) Uani 1 1 d . . . . .
H24A H 1.1203 0.3951 1.0785 0.134 Uiso 1 1 calc R U . . .
H24B H 1.1894 0.4244 1.1501 0.134 Uiso 1 1 calc R U . . .
H24C H 1.1994 0.4858 1.0723 0.134 Uiso 1 1 calc R U . . .
C25 C 0.5626(3) 0.4597(3) 0.84975(18) 0.0350(9) Uani 1 1 d . . . . .
C26 C 0.6794(4) 0.3448(3) 0.8159(2) 0.0473(11) Uani 1 1 d . . . . .
H26 H 0.7197 0.2833 0.8151 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6100(5) 0.5786(4) 0.7439(2) 0.0671(14) Uani 1 1 d . . . . .
H27A H 0.6877 0.5998 0.7326 0.080 Uiso 1 1 calc R U . . .
H27B H 0.5690 0.6287 0.7739 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5476(7) 0.5673(6) 0.6708(4) 0.136(3) Uani 1 1 d . . . . .
H28A H 0.5675 0.5014 0.6529 0.164 Uiso 1 1 calc R U . . .
H28B H 0.4648 0.5712 0.6821 0.164 Uiso 1 1 calc R U . . .
C29 C 0.5686(9) 0.6332(7) 0.6131(4) 0.169(4) Uani 1 1 d . . . . .
H29A H 0.5333 0.6961 0.6289 0.203 Uiso 1 1 calc R U . . .
H29B H 0.6519 0.6403 0.6124 0.203 Uiso 1 1 calc R U . . .
C30 C 0.5389(11) 0.6249(6) 0.5399(4) 0.202(6) Uani 1 1 d . . . . .
H30A H 0.5890 0.5750 0.5167 0.304 Uiso 1 1 calc R U . . .
H30B H 0.5467 0.6873 0.5125 0.304 Uiso 1 1 calc R U . . .
H30C H 0.4598 0.6065 0.5380 0.304 Uiso 1 1 calc R U . . .
C31 C 0.4129(4) 0.1302(3) 0.2758(2) 0.0421(10) Uani 1 1 d . . . . .
C32 C 0.5214(4) 0.1198(3) 0.2409(2) 0.0451(11) Uani 1 1 d . . . . .
C33 C 0.5410(4) 0.1447(3) 0.1657(2) 0.0518(11) Uani 1 1 d . . . . .
H33 H 0.6150 0.1374 0.1436 0.062 Uiso 1 1 calc R U . . .
C34 C 0.4489(5) 0.1804(3) 0.1241(2) 0.0548(12) Uani 1 1 d . . . . .
H34 H 0.4595 0.1953 0.0720 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3426(5) 0.1949(3) 0.1558(2) 0.0575(13) Uani 1 1 d . . . . .
H35 H 0.2805 0.2202 0.1263 0.069 Uiso 1 1 calc R U . . .
C36 C 0.3274(4) 0.1721(3) 0.2317(2) 0.0454(10) Uani 1 1 d . . . . .
C37 C 0.2795(3) 0.1496(3) 0.3914(2) 0.0385(10) Uani 1 1 d . . . . .
C38 C 0.2063(4) 0.1955(3) 0.3399(2) 0.0484(11) Uani 1 1 d . . . . .
C39 C 0.1042(4) 0.2477(4) 0.3609(3) 0.0681(14) Uani 1 1 d . . . . .
H39 H 0.0553 0.2773 0.3237 0.082 Uiso 1 1 calc R U . . .
C40 C 0.0776(4) 0.2548(4) 0.4347(3) 0.0626(13) Uani 1 1 d . . . . .
H40 H 0.0089 0.2886 0.4498 0.075 Uiso 1 1 calc R U . . .
C41 C 0.1500(4) 0.2129(3) 0.4879(2) 0.0498(11) Uani 1 1 d . . . . .
C42 C 0.2481(3) 0.1615(3) 0.4674(2) 0.0427(10) Uani 1 1 d . . . . .
H42 H 0.2962 0.1330 0.5056 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5133(3) 0.0932(2) 0.40188(19) 0.0313(9) Uani 1 1 d . . . . .
C44 C 0.6122(4) 0.0825(3) 0.35912(19) 0.0404(10) Uani 1 1 d . . . . .
C45 C 0.7214(4) 0.0733(3) 0.3892(2) 0.0469(11) Uani 1 1 d . . . . .
H45 H 0.7865 0.0665 0.3570 0.056 Uiso 1 1 calc R U . . .
C46 C 0.7335(4) 0.0743(3) 0.4651(2) 0.0440(10) Uani 1 1 d . . . . .
H46 H 0.8070 0.0648 0.4865 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6382(3) 0.0892(2) 0.51133(19) 0.0306(9) Uani 1 1 d . . . . .
C48 C 0.5320(3) 0.0989(2) 0.47965(19) 0.0331(9) Uani 1 1 d . . . . .
H48 H 0.4677 0.1101 0.5119 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0693(4) 0.1548(3) 0.6035(3) 0.0524(11) Uani 1 1 d . . . . .
C50 C 0.0504(4) 0.1686(4) 0.6795(3) 0.0618(13) Uani 1 1 d . . . . .
H50 H 0.0779 0.2234 0.7026 0.074 Uiso 1 1 calc R U . . .
C51 C -0.0073(4) 0.1029(5) 0.7196(3) 0.0756(16) Uani 1 1 d . . . . .
C52 C -0.0483(4) 0.0238(4) 0.6829(3) 0.0706(14) Uani 1 1 d . . . . .
H52 H -0.0909 -0.0234 0.7095 0.085 Uiso 1 1 calc R U . . .
C53 C -0.0247(4) 0.0169(4) 0.6066(3) 0.0576(12) Uani 1 1 d . . . . .
H53 H -0.0503 -0.0373 0.5817 0.069 Uiso 1 1 calc R U . . .
C54 C -0.0372(6) 0.1152(6) 0.8025(3) 0.117(3) Uani 1 1 d . . . . .
H54A H 0.0077 0.1659 0.8222 0.175 Uiso 1 1 calc R U . . .
H54B H -0.0200 0.0538 0.8307 0.175 Uiso 1 1 calc R U . . .
H54C H -0.1185 0.1337 0.8080 0.175 Uiso 1 1 calc R U . . .
C55 C 0.6507(3) 0.0937(3) 0.5936(2) 0.0357(9) Uani 1 1 d . . . . .
C56 C 0.6544(4) 0.0676(3) 0.7137(2) 0.0450(11) Uani 1 1 d . . . . .
H56 H 0.6507 0.0347 0.7616 0.054 Uiso 1 1 calc R U . . .
C57 C 0.6907(4) 0.2718(3) 0.5951(2) 0.0491(11) Uani 1 1 d . . . . .
H57A H 0.6402 0.3197 0.6215 0.059 Uiso 1 1 calc R U . . .
H57B H 0.6676 0.2734 0.5418 0.059 Uiso 1 1 calc R U . . .
C58 C 0.8097(4) 0.3013(3) 0.5985(3) 0.0629(13) Uani 1 1 d . . . . .
H58A H 0.8593 0.2553 0.5698 0.075 Uiso 1 1 calc R U . . .
H58B H 0.8339 0.2959 0.6516 0.075 Uiso 1 1 calc R U . . .
C59 C 0.8279(6) 0.4020(4) 0.5686(4) 0.0830(17) Uani 1 1 d . . . . .
H59A H 0.8237 0.4017 0.5131 0.100 Uiso 1 1 calc R U . A 1
H59B H 0.7634 0.4447 0.5864 0.100 Uiso 1 1 calc R U . A 1
C60 C 0.9279(8) 0.4442(6) 0.5862(5) 0.097(3) Uani 0.7 1 d . . P B 1
H60A H 0.9931 0.3994 0.5753 0.145 Uiso 0.7 1 calc R U P B 1
H60B H 0.9266 0.4584 0.6397 0.145 Uiso 0.7 1 calc R U P B 1
H60C H 0.9345 0.5047 0.5560 0.145 Uiso 0.7 1 calc R U P B 1
C61 C 0.6362(7) 0.7405(4) 0.2733(4) 0.118(3) Uani 1 1 d . . . . .
H61A H 0.5786 0.7469 0.2334 0.142 Uiso 1 1 calc R U . . .
H61B H 0.7119 0.7344 0.2482 0.142 Uiso 1 1 calc R U . . .
C60A C 0.802(2) 0.437(2) 0.5054(16) 0.135(10) Uani 0.3 1 d . . P B 2
H60D H 0.8222 0.5046 0.5011 0.203 Uiso 0.3 1 calc R U P B 2
H60E H 0.7199 0.4331 0.4985 0.203 Uiso 0.3 1 calc R U P B 2
H60F H 0.8435 0.3996 0.4668 0.203 Uiso 0.3 1 calc R U P B 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
C1 C2 1.375(6) . ?
C1 C6 1.380(5) . ?
C1 B1 1.606(6) . ?
Cl1 C61 1.722(6) . ?
O1 C14 1.377(5) . ?
O1 C2 1.418(5) . ?
N1 C19 1.314(5) . ?
N1 C23 1.340(6) . ?
B1 C7 1.591(6) . ?
B1 C13 1.633(5) . ?
B1 N4 1.659(5) 2_667 ?
C2 C3 1.383(6) . ?
Cl2 C61 1.651(6) . ?
O2 C8 1.369(5) . ?
O2 C6 1.379(5) . ?
N2 C25 1.316(5) . ?
N2 N3 1.363(4) . ?
N2 C27 1.474(5) . ?
B2 C31 1.585(6) . ?
B2 C43 1.603(6) . ?
B2 C37 1.630(6) . ?
B2 N8 1.670(5) 2_656 ?
N3 C26 1.307(5) . ?
C3 C4 1.370(7) . ?
O3 C19 1.377(5) . ?
O3 C11 1.408(5) . ?
O4 C32 1.384(5) . ?
O4 C44 1.391(4) . ?
C4 C5 1.421(7) . ?
N4 C25 1.344(5) . ?
N4 C26 1.355(5) . ?
N4 B1 1.659(5) 2_667 ?
N5 C49 1.312(5) . ?
N5 C53 1.343(6) . ?
C5 C6 1.376(6) . ?
O5 C36 1.371(5) . ?
O5 C38 1.410(5) . ?
O6 C49 1.364(5) . ?
O6 C41 1.404(5) . ?
N6 C55 1.343(5) . ?
N6 N7 1.357(4) . ?
N6 C57 1.470(5) . ?
N7 C56 1.298(5) . ?
C7 C8 1.410(5) . ?
C7 C12 1.420(5) . ?
N8 C55 1.340(5) . ?
N8 C56 1.372(5) . ?
N8 B2 1.670(5) 2_656 ?
C8 C9 1.412(6) . ?
C9 C10 1.344(6) . ?
C10 C11 1.397(6) . ?
C12 C11 1.357(6) . ?
C13 C18 1.398(5) . ?
C13 C14 1.422(6) . ?
C15 C16 1.376(6) . ?
C15 C14 1.383(5) . ?
C17 C16 1.372(5) . ?
C17 C18 1.395(5) . ?
C17 C25 1.476(5) . ?
C19 C20 1.370(6) . ?
C20 C21 1.361(6) . ?
C21 C22 1.387(7) . ?
C21 C24 1.517(6) . ?
C23 C22 1.385(7) . ?
C27 C28 1.523(8) . ?
C28 C29 1.372(10) . ?
C29 C30 1.367(10) . ?
C31 C36 1.375(6) . ?
C31 C32 1.411(6) . ?
C32 C33 1.387(5) . ?
C33 C34 1.381(6) . ?
C34 C35 1.370(7) . ?
C35 C36 1.384(6) . ?
C37 C38 1.379(5) . ?
C37 C42 1.411(5) . ?
C38 C39 1.418(6) . ?
C39 C40 1.351(6) . ?
C40 C41 1.374(6) . ?
C41 C42 1.373(6) . ?
C43 C44 1.383(5) . ?
C43 C48 1.412(5) . ?
C44 C45 1.398(6) . ?
C45 C46 1.364(5) . ?
C46 C47 1.389(5) . ?
C47 C48 1.378(5) . ?
C47 C55 1.479(5) . ?
C49 C50 1.386(6) . ?
C50 C51 1.339(7) . ?
C51 C52 1.408(7) . ?
C51 C54 1.524(7) . ?
C52 C53 1.387(6) . ?
C57 C58 1.483(6) . ?
C58 C59 1.493(7) . ?
C59 C60A 1.24(3) . ?
C59 C60 1.387(10) . ?

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 C6 115.5(4) . . ?
C2 C1 B1 121.9(4) . . ?
C6 C1 B1 122.6(4) . . ?
C14 O1 C2 117.8(3) . . ?
C19 N1 C23 114.3(4) . . ?
C7 B1 C1 107.3(3) . . ?
C7 B1 C13 121.7(3) . . ?
C1 B1 C13 104.7(3) . . ?
C7 B1 N4 109.9(3) . 2_667 ?
C1 B1 N4 106.7(3) . 2_667 ?
C13 B1 N4 105.6(3) . 2_667 ?
C1 C2 C3 125.1(4) . . ?
C1 C2 O1 119.5(3) . . ?
C3 C2 O1 115.4(4) . . ?
C8 O2 C6 119.8(3) . . ?
C25 N2 N3 111.9(3) . . ?
C25 N2 C27 129.4(4) . . ?
N3 N2 C27 118.6(3) . . ?
C31 B2 C43 107.8(3) . . ?
C31 B2 C37 106.6(3) . . ?
C43 B2 C37 121.7(3) . . ?
C31 B2 N8 104.6(3) . 2_656 ?
C43 B2 N8 107.9(3) . 2_656 ?
C37 B2 N8 107.0(3) . 2_656 ?
C26 N3 N2 102.4(3) . . ?
C4 C3 C2 116.9(5) . . ?
C19 O3 C11 118.5(3) . . ?
C32 O4 C44 119.9(3) . . ?
C3 C4 C5 121.4(4) . . ?
C25 N4 C26 104.7(3) . . ?
C25 N4 B1 130.1(3) . 2_667 ?
C26 N4 B1 125.2(3) . 2_667 ?
C49 N5 C53 116.0(4) . . ?
C6 C5 C4 117.3(4) . . ?
C36 O5 C38 119.0(3) . . ?
C49 O6 C41 118.4(3) . . ?
C5 C6 O2 114.8(4) . . ?
C5 C6 C1 123.7(4) . . ?
O2 C6 C1 121.4(4) . . ?
C55 N6 N7 111.2(3) . . ?
C55 N6 C57 128.1(3) . . ?
N7 N6 C57 120.6(3) . . ?
C56 N7 N6 103.9(3) . . ?
C8 C7 C12 114.1(4) . . ?
C8 C7 B1 119.6(4) . . ?
C12 C7 B1 126.3(3) . . ?
C55 N8 C56 105.2(3) . . ?
C55 N8 B2 130.1(3) . 2_656 ?
C56 N8 B2 124.6(3) . 2_656 ?
O2 C8 C7 123.9(4) . . ?
O2 C8 C9 114.3(4) . . ?
C7 C8 C9 121.8(4) . . ?
C10 C9 C8 121.5(4) . . ?
C9 C10 C11 118.2(4) . . ?
C11 C12 C7 123.1(4) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 O3 120.7(4) . . ?
C10 C11 O3 117.9(4) . . ?
C18 C13 C14 114.2(3) . . ?
C18 C13 B1 128.2(4) . . ?
C14 C13 B1 117.5(3) . . ?
C16 C15 C14 120.0(4) . . ?
O1 C14 C15 114.9(4) . . ?
O1 C14 C13 122.0(3) . . ?
C15 C14 C13 123.1(4) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 C25 119.3(3) . . ?
C18 C17 C25 119.9(4) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C18 C13 122.6(4) . . ?
N1 C19 C20 126.2(4) . . ?
N1 C19 O3 118.3(4) . . ?
C20 C19 O3 115.5(4) . . ?
C21 C20 C19 118.9(4) . . ?
C20 C21 C22 117.6(4) . . ?
C20 C21 C24 122.7(5) . . ?
C22 C21 C24 119.7(5) . . ?
N1 C23 C22 124.5(5) . . ?
C23 C22 C21 118.5(5) . . ?
N2 C25 N4 107.4(3) . . ?
N2 C25 C17 124.5(3) . . ?
N4 C25 C17 128.1(3) . . ?
N3 C26 N4 113.5(4) . . ?
N2 C27 C28 109.9(5) . . ?
C29 C28 C27 116.7(7) . . ?
C30 C29 C28 125.4(9) . . ?
C36 C31 C32 115.8(4) . . ?
C36 C31 B2 123.8(4) . . ?
C32 C31 B2 120.3(4) . . ?
O4 C32 C33 116.4(4) . . ?
O4 C32 C31 120.7(3) . . ?
C33 C32 C31 122.9(4) . . ?
C34 C33 C32 117.4(4) . . ?
C35 C34 C33 121.9(4) . . ?
C34 C35 C36 118.8(4) . . ?
O5 C36 C31 120.7(3) . . ?
O5 C36 C35 116.4(4) . . ?
C31 C36 C35 122.8(4) . . ?
C38 C37 C42 115.1(4) . . ?
C38 C37 B2 118.3(3) . . ?
C42 C37 B2 126.5(3) . . ?
C37 C38 O5 124.4(4) . . ?
C37 C38 C39 123.2(4) . . ?
O5 C38 C39 112.4(4) . . ?
C40 C39 C38 118.9(4) . . ?
C39 C40 C41 119.9(4) . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 O6 119.3(4) . . ?
C40 C41 O6 119.5(4) . . ?
C41 C42 C37 121.8(4) . . ?
C44 C43 C48 113.9(3) . . ?
C44 C43 B2 118.0(3) . . ?
C48 C43 B2 128.0(3) . . ?
C43 C44 O4 123.7(4) . . ?
C43 C44 C45 124.0(3) . . ?
O4 C44 C45 112.3(3) . . ?
C46 C45 C44 119.3(4) . . ?
C45 C46 C47 119.8(4) . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 C55 120.5(3) . . ?
C46 C47 C55 120.3(3) . . ?
C47 C48 C43 123.6(3) . . ?
N5 C49 O6 118.2(4) . . ?
N5 C49 C50 125.3(5) . . ?
O6 C49 C50 116.3(4) . . ?
C51 C50 C49 118.5(5) . . ?
C50 C51 C52 118.9(5) . . ?
C50 C51 C54 121.9(5) . . ?
C52 C51 C54 119.1(5) . . ?
C53 C52 C51 118.0(5) . . ?
N5 C53 C52 123.3(4) . . ?
N8 C55 N6 106.9(3) . . ?
N8 C55 C47 129.1(3) . . ?
N6 C55 C47 124.0(3) . . ?
N7 C56 N8 112.8(3) . . ?
N6 C57 C58 113.6(4) . . ?
C57 C58 C59 114.8(4) . . ?
C60A C59 C58 126.7(16) . . ?
C60 C59 C58 118.4(7) . . ?
Cl2 C61 Cl1 117.2(4) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.066

