# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1560280'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_audit_creation_date             2017-03-09
_chemical_formula_sum            'C60 H38 N4 O40 Zn7'
_chemical_formula_weight         1912.530
_refine_ls_R_factor_all          0.098
_cell_length_a                   11.7743(5)
_cell_length_b                   13.6012(6)
_cell_length_c                   17.7276(7)
_cell_angle_alpha                110.010(1)
_cell_angle_beta                 90.392(1)
_cell_angle_gamma                111.560(1)
_cell_volume                     2452.2(2)
_cell_formula_units_Z            1
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn ? 1.200
O ? 1.200
H ? 1.200
C ? 1.200
N ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Zn1 Zn 1.0767(0) 0.2854(0) -0.0066(0) 1.000 2 i ? d Uani 0.02049(16)
Zn2 Zn 1.0000 0.5000 0.0000 1.000 1 c ? d Uani 0.0215(2)
Zn3 Zn 1.0151(1) 0.6881(0) 0.1689(0) 1.000 2 i ? d Uani 0.02205(17)
Zn4 Zn 0.8184(1) 0.4451(0) 0.1593(0) 1.000 2 i ? d Uani 0.02450(17)
O18 O 0.9687(3) 0.5090(3) 0.1192(2) 1.000 2 i ? d Uani 0.0195(7)
O13 O 0.9569(4) 1.1415(3) 0.7970(2) 1.000 2 i ? d Uani 0.0299(9)
O17 O 0.9602(3) 0.3321(3) -0.0479(2) 1.000 2 i ? d Uani 0.0203(7)
O14 O 1.0489(4) 1.1384(3) 0.9072(2) 1.000 2 i ? d Uani 0.0267(8)
O16 O 0.9751(4) 0.7752(3) 0.9227(2) 1.000 2 i ? d Uani 0.0349(10)
O10 O 0.9930(5) 0.6974(4) 0.2864(2) 1.000 2 i ? d Uani 0.0406(11)
O8 O 0.7479(5) 0.2889(4) 0.1518(3) 1.000 2 i ? d Uani 0.0505(13)
O1 O 0.2445(3) -0.6035(3) 0.0394(2) 1.000 2 i ? d Uani 0.0282(8)
O4 O 0.8255(3) -0.3491(3) 0.1380(3) 1.000 2 i ? d Uani 0.0319(9)
O19 O 1.2041(4) 0.7207(5) 0.1963(3) 1.000 2 i ? d Uani 0.0553(13)
H19A H 1.2488 0.7895 0.2020 1.000 2 i ? d Uiso 0.08300
H19B H 1.2246 0.6753 0.1575 1.000 2 i ? d Uiso 0.08300
O3 O 0.6842(4) -0.5098(3) 0.1402(3) 1.000 2 i ? d Uani 0.0376(10)
O2 O 0.1920(3) -0.4603(3) 0.0453(3) 1.000 2 i ? d Uani 0.0322(9)
O9 O 0.8635(5) 0.5260(4) 0.2807(3) 1.000 2 i ? d Uani 0.0447(11)
O15 O 0.9296(5) 0.6176(3) 0.8134(3) 1.000 2 i ? d Uani 0.0429(11)
C2 C 0.4023(5) -0.4193(4) 0.0783(3) 1.000 2 i ? d Uani 0.0241(11)
C7 C 0.4924(5) -0.4533(4) 0.0973(3) 1.000 2 i ? d Uani 0.0231(11)
H7 H 0.4703 -0.5265 0.0970 1.000 2 i ? calc Uiso 0.02800
O7 O 0.7487(5) 0.2349(4) 0.0192(4) 1.000 2 i ? d Uani 0.0575(14)
C6 C 0.6155(5) -0.3786(4) 0.1170(3) 1.000 2 i ? d Uani 0.0252(11)
C26 C 0.9745(5) 0.9052(4) 0.8357(3) 1.000 2 i ? d Uani 0.0268(12)
H26 H 0.9835 0.9363 0.8921 1.000 2 i ? calc Uiso 0.03200
C30 C 0.9940(5) 1.0942(4) 0.8348(3) 1.000 2 i ? d Uani 0.0247(11)
C8 C 0.7166(5) -0.4133(4) 0.1343(3) 1.000 2 i ? d Uani 0.0255(11)
C23 C 0.9566(7) 0.8145(5) 0.6676(3) 1.000 2 i ? d Uani 0.0375(15)
C29 C 0.9540(5) 0.7210(4) 0.8469(3) 1.000 2 i ? d Uani 0.0284(12)
C24 C 0.9514(7) 0.7481(5) 0.7132(4) 1.000 2 i ? d Uani 0.0379(15)
H24 H 0.9420 0.6729 0.6870 1.000 2 i ? calc Uiso 0.04500
C25 C 0.9598(6) 0.7922(4) 0.7970(3) 1.000 2 i ? d Uani 0.0293(12)
C27 C 0.9758(6) 0.9716(4) 0.7913(3) 1.000 2 i ? d Uani 0.0289(12)
C1 C 0.2699(5) -0.4997(4) 0.0525(3) 1.000 2 i ? d Uani 0.0231(11)
C3 C 0.4351(5) -0.3121(5) 0.0744(4) 1.000 2 i ? d Uani 0.0329(13)
H3 H 0.3744 -0.2905 0.0601 1.000 2 i ? calc Uiso 0.03900
O6 O 0.4879(6) 0.1796(5) 0.1021(4) 1.000 2 i ? d Uani 0.0724(18)
C20 C 0.9489(7) 0.7668(5) 0.5773(4) 1.000 2 i ? d Uani 0.0411(16)
C17 C 0.9345(7) 0.6758(5) 0.4068(4) 1.000 2 i ? d Uani 0.0404(15)
C28 C 0.9668(6) 0.9264(5) 0.7070(3) 1.000 2 i ? d Uani 0.0344(14)
H28 H 0.9676 0.9707 0.6769 1.000 2 i ? calc Uiso 0.04100
C4 C 0.5595(6) -0.2365(5) 0.0920(4) 1.000 2 i ? d Uani 0.0356(14)
C5 C 0.6487(5) -0.2700(5) 0.1145(4) 1.000 2 i ? d Uani 0.0347(14)
H5 H 0.7312 -0.2197 0.1279 1.000 2 i ? calc Uiso 0.04200
C15 C 0.7252(6) 0.2155(6) 0.0810(5) 1.000 2 i ? d Uani 0.0438(17)
C11 C 0.5622(6) 0.0450(5) 0.1038(5) 1.000 2 i ? d Uani 0.0435(16)
C16 C 0.9295(7) 0.6289(5) 0.3157(3) 1.000 2 i ? d Uani 0.0358(14)
C10 C 0.5236(6) -0.0618(5) 0.1078(5) 1.000 2 i ? d Uani 0.0427(16)
H10 H 0.4484 -0.0922 0.1248 1.000 2 i ? calc Uiso 0.05100
C12 C 0.6710(6) 0.0939(5) 0.0772(4) 1.000 2 i ? d Uani 0.0408(15)
C9 C 0.5962(6) -0.1226(5) 0.0866(4) 1.000 2 i ? d Uani 0.0375(14)
N1 N 0.4800(7) 0.1066(6) 0.1274(5) 1.000 2 i ? d Uani 0.067(2)
C14 C 0.7050(6) -0.0774(6) 0.0579(5) 1.000 2 i ? d Uani 0.0486(18)
H14 H 0.7541 -0.1188 0.0421 1.000 2 i ? calc Uiso 0.05800
C13 C 0.7414(6) 0.0295(6) 0.0522(5) 1.000 2 i ? d Uani 0.0486(18)
H13 H 0.8136 0.0578 0.0316 1.000 2 i ? calc Uiso 0.05800
C22A C 0.8972(12) 0.7651(8) 0.4465(5) 0.793(12) 2 i ? d Uani 0.055(3)
C19A C 0.9845(15) 0.6804(10) 0.5389(5) 0.793(12) 2 i ? d Uani 0.072(4)
H19C H 1.0147 0.6502 0.5702 0.793(12) 2 i ? calc Uiso 0.08700
C18A C 0.9780(13) 0.6352(10) 0.4560(6) 0.793(12) 2 i ? d Uani 0.061(3)
H18A H 1.0037 0.5758 0.4331 0.793(12) 2 i ? calc Uiso 0.07300
C21A C 0.8993(12) 0.8082(8) 0.5283(5) 0.793(12) 2 i ? d Uani 0.057(3)
H21A H 0.8686 0.8640 0.5513 0.793(12) 2 i ? calc Uiso 0.06800
N2 N 0.8370(11) 0.8058(10) 0.3970(6) 1.000 2 i ? d Uani 0.103(3)
O11 O 0.7743(10) 0.7429(10) 0.3320(6) 1.000 2 i ? d Uani 0.140(4)
C19B C 0.878(3) 0.649(3) 0.5315(18) 0.207(12) 2 i ? d Uani 0.038(8)
H19D H 0.8250 0.6027 0.5556 0.207(12) 2 i ? calc Uiso 0.04600
C18B C 0.890(3) 0.606(2) 0.4526(14) 0.207(12) 2 i ? d Uani 0.020(6)
H18B H 0.8675 0.5282 0.4274 0.207(12) 2 i ? calc Uiso 0.02400
C22B C 1.000(3) 0.786(3) 0.4543(19) 0.207(12) 2 i ? d Uani 0.040(8)
H22B H 1.0404 0.8361 0.4287 0.207(12) 2 i ? calc Uiso 0.04800
O5 O 0.4047(9) 0.0800(7) 0.1695(7) 1.000 2 i ? d Uani 0.134(4)
C21B C 1.011(3) 0.830(3) 0.5370(17) 0.207(12) 2 i ? d Uani 0.035(7)
H21B H 1.0637 0.9053 0.5656 0.207(12) 2 i ? calc Uiso 0.04200
O12 O 0.8648(17) 0.9080(11) 0.4195(9) 1.000 2 i ? d Uani 0.207(6)
O20 O 1.2114(15) 0.5847(15) 0.3040(13) 1.000 2 i ? d Uani 0.232(7)
H20A H 1.2034 0.5355 0.3252 1.000 2 i ? d Uiso 0.34800
H20B H 1.1431 0.5918 0.2996 1.000 2 i ? d Uiso 0.34800
H17 H 0.896(4) 0.313(6) -0.027(4) 1.000 2 i ? d Uiso 0.05(2)
H18 H 1.020(4) 0.496(5) 0.143(3) 1.000 2 i ? d Uiso 0.023(15)
H15 H 0.9(3) 0.58(14) 0.77(6) 1.000 2 i ? d Uiso 2.(3)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O16 . 2_766 1.936(4) no
Zn1 O17 . . 1.942(4) no
Zn1 O1 . 1_665 1.947(4) no
Zn1 O14 . 1_544 1.964(3) no
Zn2 O17 . . 2.009(3) no
Zn2 O17 . 2_765 2.009(3) no
Zn2 O18 . . 2.117(3) no
Zn2 O18 . 2_765 2.117(3) no
Zn2 O2 . 1_665 2.197(4) no
Zn2 O2 . 2_655 2.197(4) no
Zn2 Zn3 . 2_765 3.1560(6) no
Zn2 Zn3 . . 3.1560(6) no
Zn3 O10 . . 2.066(4) no
Zn3 O13 . 2_776 2.079(4) no
Zn3 O17 . 2_765 2.104(4) no
Zn3 O19 . . 2.120(5) no
Zn3 O4 . 1_565 2.122(4) no
Zn3 O18 . . 2.134(3) no
Zn4 O18 . . 1.924(3) no
Zn4 O8 . . 1.930(4) no
Zn4 O3 . 1_565 1.959(4) no
Zn4 O9 . . 2.014(4) no
O18 H18 . . 0.84(2) no
O13 C30 . . 1.245(6) no
O13 Zn3 . 2_776 2.079(4) no
O17 Zn3 . 2_765 2.104(4) no
O17 H17 . . 0.84(2) no
O14 C30 . . 1.267(6) no
O14 Zn1 . 1_566 1.964(3) no
O16 C29 . . 1.263(7) no
O16 Zn1 . 2_766 1.936(4) no
O10 C16 . . 1.234(8) no
O8 C15 . . 1.259(9) no
O1 C1 . . 1.266(6) no
O1 Zn1 . 1_445 1.947(4) no
O4 C8 . . 1.245(7) no
O4 Zn3 . 1_545 2.122(4) no
O19 H19A . . 0.8574 no
O19 H19B . . 0.8573 no
O3 C8 . . 1.267(6) no
O3 Zn4 . 1_545 1.959(4) no
O2 C1 . . 1.246(6) no
O2 Zn2 . 1_445 2.197(4) no
O9 C16 . . 1.244(8) no
O15 C29 . . 1.242(7) no
O15 H15 . . 0.85(2) no
C2 C7 . . 1.384(7) no
C2 C3 . . 1.392(7) no
C2 C1 . . 1.493(7) no
C7 C6 . . 1.387(7) no
C7 H7 . . 0.9300 no
O7 C15 . . 1.224(9) no
C6 C5 . . 1.398(7) no
C6 C8 . . 1.498(7) no
C26 C27 . . 1.383(7) no
C26 C25 . . 1.394(7) no
C26 H26 . . 0.9300 no
C30 C27 . . 1.509(7) no
C23 C24 . . 1.390(8) no
C23 C28 . . 1.398(8) no
C23 C20 . . 1.495(8) no
C29 C25 . . 1.504(7) no
C24 C25 . . 1.386(8) no
C24 H24 . . 0.9300 no
C27 C28 . . 1.395(8) no
C3 C4 . . 1.402(8) no
C3 H3 . . 0.9300 no
O6 N1 . . 1.198(8) no
C20 C21B . . 1.32(3) no
C20 C19A . . 1.357(11) no
C20 C21A . . 1.408(11) no
C20 C19B . . 1.43(3) no
C17 C22B . . 1.36(3) no
C17 C18A . . 1.364(12) no
C17 C22A . . 1.406(11) no
C17 C18B . . 1.41(2) no
C17 C16 . . 1.512(8) no
C28 H28 . . 0.9300 no
C4 C5 . . 1.393(8) no
C4 C9 . . 1.485(8) no
C5 H5 . . 0.9300 no
C15 C12 . . 1.515(8) no
C11 C12 . . 1.378(10) no
C11 C10 . . 1.381(9) no
C11 N1 . . 1.475(9) no
C10 C9 . . 1.367(9) no
C10 H10 . . 0.9300 no
C12 C13 . . 1.387(10) no
C9 C14 . . 1.386(9) no
N1 O5 . . 1.197(9) no
C14 C13 . . 1.396(9) no
C14 H14 . . 0.9300 no
C13 H13 . . 0.9300 no
C22A C21A . . 1.361(12) no
C22A N2 . . 1.481(13) no
C19A C18A . . 1.373(13) no
C19A H19C . . 0.9300 no
C18A H18A . . 0.9300 no
C21A H21A . . 0.9300 no
N2 O11 . . 1.206(12) no
N2 O12 . . 1.218(14) no
C19B C18B . . 1.35(4) no
C19B H19D . . 0.9300 no
C18B H18B . . 0.9300 no
C22B C21B . . 1.37(4) no
C22B H22B . . 0.9300 no
C21B H21B . . 0.9300 no
O20 H20A . . 0.8500 no
O20 H20B . . 0.8500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O16 Zn1 O17 2_766 . . 114.67(18) no
O16 Zn1 O1 2_766 . 1_665 103.12(17) no
O17 Zn1 O1 . . 1_665 118.94(15) no
O16 Zn1 O14 2_766 . 1_544 95.84(16) no
O17 Zn1 O14 . . 1_544 102.41(15) no
O1 Zn1 O14 1_665 . 1_544 119.95(16) no
O17 Zn2 O17 . . 2_765 180.0(1) no
O17 Zn2 O18 . . . 96.74(14) no
O17 Zn2 O18 2_765 . . 83.26(14) no
O17 Zn2 O18 . . 2_765 83.26(14) no
O17 Zn2 O18 2_765 . 2_765 96.74(14) no
O18 Zn2 O18 . . 2_765 180.0(2) no
O17 Zn2 O2 . . 1_665 92.42(14) no
O17 Zn2 O2 2_765 . 1_665 87.58(14) no
O18 Zn2 O2 . . 1_665 84.50(15) no
O18 Zn2 O2 2_765 . 1_665 95.50(15) no
O17 Zn2 O2 . . 2_655 87.58(14) no
O17 Zn2 O2 2_765 . 2_655 92.42(14) no
O18 Zn2 O2 . . 2_655 95.50(15) no
O18 Zn2 O2 2_765 . 2_655 84.50(15) no
O2 Zn2 O2 1_665 . 2_655 180.00(7) no
O17 Zn2 Zn3 . . 2_765 40.99(10) no
O17 Zn2 Zn3 2_765 . 2_765 139.01(10) no
O18 Zn2 Zn3 . . 2_765 137.72(9) no
O18 Zn2 Zn3 2_765 . 2_765 42.28(9) no
O2 Zn2 Zn3 1_665 . 2_765 95.99(11) no
O2 Zn2 Zn3 2_655 . 2_765 84.01(11) no
O17 Zn2 Zn3 . . . 139.01(10) no
O17 Zn2 Zn3 2_765 . . 40.99(10) no
O18 Zn2 Zn3 . . . 42.28(9) no
O18 Zn2 Zn3 2_765 . . 137.72(9) no
O2 Zn2 Zn3 1_665 . . 84.01(11) no
O2 Zn2 Zn3 2_655 . . 95.99(11) no
Zn3 Zn2 Zn3 2_765 . . 180.00(2) no
O10 Zn3 O13 . . 2_776 90.14(16) no
O10 Zn3 O17 . . 2_765 175.85(15) no
O13 Zn3 O17 2_776 . 2_765 93.80(14) no
O10 Zn3 O19 . . . 89.2(2) no
O13 Zn3 O19 2_776 . . 94.96(18) no
O17 Zn3 O19 2_765 . . 89.12(18) no
O10 Zn3 O4 . . 1_565 92.03(18) no
O13 Zn3 O4 2_776 . 1_565 86.47(16) no
O17 Zn3 O4 2_765 . 1_565 89.51(15) no
O19 Zn3 O4 . . 1_565 178.09(19) no
O10 Zn3 O18 . . . 95.59(15) no
O13 Zn3 O18 2_776 . . 171.70(14) no
O17 Zn3 O18 2_765 . . 80.63(13) no
O19 Zn3 O18 . . . 91.12(18) no
O4 Zn3 O18 1_565 . . 87.34(14) no
O10 Zn3 Zn2 . . . 137.38(12) no
O13 Zn3 Zn2 2_776 . . 132.39(11) no
O17 Zn3 Zn2 2_765 . . 38.78(9) no
O19 Zn3 Zn2 . . . 89.44(15) no
O4 Zn3 Zn2 1_565 . . 88.66(12) no
O18 Zn3 Zn2 . . . 41.86(9) no
O18 Zn4 O8 . . . 123.58(19) no
O18 Zn4 O3 . . 1_565 116.30(16) no
O8 Zn4 O3 . . 1_565 108.7(2) no
O18 Zn4 O9 . . . 103.67(18) no
O8 Zn4 O9 . . . 100.2(2) no
O3 Zn4 O9 1_565 . . 99.8(2) no
Zn4 O18 Zn2 . . . 130.35(18) no
Zn4 O18 Zn3 . . . 104.39(15) no
Zn2 O18 Zn3 . . . 95.87(13) no
Zn4 O18 H18 . . . 103.(4) no
Zn2 O18 H18 . . . 114.(4) no
Zn3 O18 H18 . . . 108.(4) no
C30 O13 Zn3 . . 2_776 129.2(3) no
Zn1 O17 Zn2 . . . 114.61(17) no
Zn1 O17 Zn3 . . 2_765 106.61(16) no
Zn2 O17 Zn3 . . 2_765 100.23(15) no
Zn1 O17 H17 . . . 108.(5) no
Zn2 O17 H17 . . . 96.(5) no
Zn3 O17 H17 2_765 . . 131.(5) no
C30 O14 Zn1 . . 1_566 130.8(3) no
C29 O16 Zn1 . . 2_766 127.5(4) no
C16 O10 Zn3 . . . 133.6(4) no
C15 O8 Zn4 . . . 115.2(5) no
C1 O1 Zn1 . . 1_445 119.2(3) no
C8 O4 Zn3 . . 1_545 146.6(4) no
Zn3 O19 H19A . . . 109.60 no
Zn3 O19 H19B . . . 109.70 no
H19A O19 H19B . . . 109.10 no
C8 O3 Zn4 . . 1_545 116.0(4) no
C1 O2 Zn2 . . 1_445 145.9(4) no
C16 O9 Zn4 . . . 124.6(4) no
C29 O15 H15 . . . 129.(10) no
C7 C2 C3 . . . 120.3(5) no
C7 C2 C1 . . . 121.5(5) no
C3 C2 C1 . . . 117.9(5) no
C2 C7 C6 . . . 120.3(5) no
C2 C7 H7 . . . 119.90 no
C6 C7 H7 . . . 119.90 no
C7 C6 C5 . . . 119.6(5) no
C7 C6 C8 . . . 122.1(5) no
C5 C6 C8 . . . 118.1(5) no
C27 C26 C25 . . . 120.8(5) no
C27 C26 H26 . . . 119.60 no
C25 C26 H26 . . . 119.60 no
O13 C30 O14 . . . 127.1(5) no
O13 C30 C27 . . . 118.5(5) no
O14 C30 C27 . . . 114.4(5) no
O4 C8 O3 . . . 124.4(5) no
O4 C8 C6 . . . 118.5(5) no
O3 C8 C6 . . . 117.0(5) no
C24 C23 C28 . . . 119.3(5) no
C24 C23 C20 . . . 120.7(5) no
C28 C23 C20 . . . 120.0(5) no
O15 C29 O16 . . . 125.0(5) no
O15 C29 C25 . . . 120.6(5) no
O16 C29 C25 . . . 114.4(5) no
C25 C24 C23 . . . 121.0(5) no
C25 C24 H24 . . . 119.50 no
C23 C24 H24 . . . 119.50 no
C24 C25 C26 . . . 119.1(5) no
C24 C25 C29 . . . 121.5(5) no
C26 C25 C29 . . . 119.4(5) no
C26 C27 C28 . . . 119.7(5) no
C26 C27 C30 . . . 119.7(5) no
C28 C27 C30 . . . 120.5(5) no
O2 C1 O1 . . . 124.4(5) no
O2 C1 C2 . . . 118.0(4) no
O1 C1 C2 . . . 117.6(5) no
C2 C3 C4 . . . 120.1(5) no
C2 C3 H3 . . . 119.90 no
C4 C3 H3 . . . 119.90 no
C21B C20 C19A . . . 93.5(15) no
C21B C20 C21A . . . 53.7(15) no
C19A C20 C21A . . . 117.1(7) no
C21B C20 C19B . . . 117.3(18) no
C19A C20 C19B . . . 49.0(14) no
C21A C20 C19B . . . 96.0(15) no
C21B C20 C23 . . . 121.8(14) no
C19A C20 C23 . . . 122.3(7) no
C21A C20 C23 . . . 120.5(6) no
C19B C20 C23 . . . 120.8(13) no
C22B C17 C18A . . . 93.9(16) no
C22B C17 C22A . . . 48.4(15) no
C18A C17 C22A . . . 115.6(7) no
C22B C17 C18B . . . 112.5(17) no
C18A C17 C18B . . . 40.4(11) no
C22A C17 C18B . . . 100.7(12) no
C22B C17 C16 . . . 123.3(14) no
C18A C17 C16 . . . 121.9(7) no
C22A C17 C16 . . . 122.5(6) no
C18B C17 C16 . . . 123.3(11) no
C27 C28 C23 . . . 120.1(5) no
C27 C28 H28 . . . 119.90 no
C23 C28 H28 . . . 119.90 no
C5 C4 C3 . . . 119.0(5) no
C5 C4 C9 . . . 120.2(5) no
C3 C4 C9 . . . 120.8(5) no
C4 C5 C6 . . . 120.6(5) no
C4 C5 H5 . . . 119.70 no
C6 C5 H5 . . . 119.70 no
O7 C15 O8 . . . 125.9(6) no
O7 C15 C12 . . . 120.1(7) no
O8 C15 C12 . . . 113.9(6) no
C12 C11 C10 . . . 123.1(6) no
C12 C11 N1 . . . 119.6(6) no
C10 C11 N1 . . . 117.3(6) no
O10 C16 O9 . . . 128.8(5) no
O10 C16 C17 . . . 115.6(5) no
O9 C16 C17 . . . 115.5(6) no
C9 C10 C11 . . . 119.7(6) no
C9 C10 H10 . . . 120.20 no
C11 C10 H10 . . . 120.20 no
C11 C12 C13 . . . 116.9(6) no
C11 C12 C15 . . . 125.2(6) no
C13 C12 C15 . . . 117.7(6) no
C10 C9 C14 . . . 118.9(6) no
C10 C9 C4 . . . 121.4(6) no
C14 C9 C4 . . . 119.7(6) no
O5 N1 O6 . . . 121.6(7) no
O5 N1 C11 . . . 119.1(7) no
O6 N1 C11 . . . 119.2(7) no
C9 C14 C13 . . . 120.8(6) no
C9 C14 H14 . . . 119.60 no
C13 C14 H14 . . . 119.60 no
C12 C13 C14 . . . 120.6(6) no
C12 C13 H13 . . . 119.70 no
C14 C13 H13 . . . 119.70 no
C21A C22A C17 . . . 123.8(8) no
C21A C22A N2 . . . 116.8(9) no
C17 C22A N2 . . . 118.9(8) no
C20 C19A C18A . . . 123.3(9) no
C20 C19A H19C . . . 118.40 no
C18A C19A H19C . . . 118.40 no
C17 C18A C19A . . . 121.2(9) no
C17 C18A H18A . . . 119.40 no
C19A C18A H18A . . . 119.40 no
C22A C21A C20 . . . 118.8(8) no
C22A C21A H21A . . . 120.60 no
C20 C21A H21A . . . 120.60 no
O11 N2 O12 . . . 120.3(12) no
O11 N2 C22A . . . 121.7(10) no
O12 N2 C22A . . . 117.4(11) no
C18B C19B C20 . . . 118.(2) no
C18B C19B H19D . . . 120.80 no
C20 C19B H19D . . . 120.80 no
C19B C18B C17 . . . 122.(2) no
C19B C18B H18B . . . 118.80 no
C17 C18B H18B . . . 118.80 no
C17 C22B C21B . . . 125.(3) no
C17 C22B H22B . . . 117.70 no
C21B C22B H22B . . . 117.70 no
C20 C21B C22B . . . 121.(3) no
C20 C21B H21B . . . 119.40 no
C22B C21B H21B . . . 119.40 no
H20A O20 H20B . . . 109.50 no
