# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_mo_170905a_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1zkxxc
_database_code_depnum_ccdc_archive 'CCDC 1834484'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   10.1234(19)
_cell_length_b                   16.138(3)
_cell_length_c                   34.216(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.582(3)
_cell_angle_gamma                90
_cell_volume                     5563.41
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.0273(2) 0.01927(14) 0.26672(6)
C2 C 1.0579(2) -0.06427(15) 0.26806(7)
H2 H 1.0938 -0.0874 0.2916
C3 C 1.0365(3) -0.11393(17) 0.23540(8)
H3 H 1.0578 -0.1700 0.2370
C4 C 0.9841(3) -0.08071(19) 0.20073(8)
H4 H 0.9694 -0.1141 0.1786
C5 C 0.9531(3) 0.00133(19) 0.19844(8)
H5 H 0.9184 0.0239 0.1746
C6 C 0.9728(3) 0.05153(17) 0.23136(7)
H6 H 0.9491 0.1072 0.2296
C7 C 1.0237(2) 0.02879(14) 0.33967(6)
C8 C 0.8969(3) 0.00375(18) 0.34403(8)
H8 H 0.8298 0.0136 0.3240
C9 C 0.8678(3) -0.0358(2) 0.37770(9)
H9 H 0.7806 -0.0503 0.3809
C10 C 0.9664(4) -0.0539(2) 0.40622(9)
H10 H 0.9470 -0.0821 0.4287
C11 C 1.0930(3) -0.03095(18) 0.40203(8)
H11 H 1.1606 -0.0443 0.4214
C12 C 1.1217(3) 0.01196(16) 0.36924(7)
H12 H 1.2080 0.0298 0.3671
C13 C 1.0557(2) 0.07081(14) 0.30278(6)
C14 C 1.1116(2) 0.14664(14) 0.30318(6)
C15 C 1.1580(2) 0.18509(14) 0.26739(6)
C16 C 1.1036(2) 0.25884(14) 0.25303(6)
H16 H 1.0394 0.2848 0.2664
C17 C 1.1422(2) 0.29506(14) 0.21935(6)
C18 C 1.2378(3) 0.25515(16) 0.19966(7)
H18 H 1.2633 0.2774 0.1765
C19 C 1.2943(3) 0.18350(16) 0.21431(7)
H19 H 1.3599 0.1581 0.2013
C20 C 1.2563(2) 0.14842(15) 0.24772(7)
H20 H 1.2965 0.0997 0.2573
C21 C 1.0863(2) 0.37202(15) 0.20163(6)
C22 C 1.0217(2) 0.44011(14) 0.26334(7)
C23 C 0.9022(3) 0.42894(16) 0.27880(8)
H23 H 0.8245 0.4203 0.2625
C24 C 0.9005(3) 0.43083(18) 0.31899(9)
H24 H 0.8208 0.4231 0.3299
C25 C 1.0130(4) 0.44378(19) 0.34279(9)
H25 H 1.0105 0.4449 0.3699
C26 C 1.1301(4) 0.45519(19) 0.32709(8)
H26 H 1.2072 0.4646 0.3436
C27 C 1.1361(3) 0.45306(16) 0.28716(7)
H27 H 1.2165 0.4603 0.2766
C28 C 0.9891(2) 0.49603(15) 0.19386(7)
C29 C 1.0266(2) 0.46477(16) 0.15907(7)
C30 C 1.0039(2) 0.50974(17) 0.12331(7)
C31 C 1.0459(3) 0.4786(2) 0.08815(8)
H31 H 1.0864 0.4269 0.0880
C32 C 1.0277(4) 0.5236(3) 0.05444(9)
H32 H 1.0569 0.5032 0.0314
C33 C 0.9662(4) 0.5991(3) 0.05466(12)
H33 H 0.9538 0.6296 0.0315
C34 C 0.9223(4) 0.6308(2) 0.08844(11)
H34 H 0.8786 0.6816 0.0877
C35 C 0.9431(3) 0.58705(18) 0.12388(9)
C36 C 0.9024(3) 0.61985(16) 0.16085(9)
C37 C 0.8371(3) 0.6955(2) 0.16223(12)
H37 H 0.8195 0.7258 0.1392
C38 C 0.7982(3) 0.7265(2) 0.19623(14)
H38 H 0.7546 0.7772 0.1961
C39 C 0.8227(3) 0.68356(19) 0.23084(12)
H39 H 0.7956 0.7050 0.2540
C40 C 0.8875(3) 0.60893(16) 0.23099(9)
H40 H 0.9050 0.5804 0.2545
C41 C 0.9275(2) 0.57492(15) 0.19660(8)
C42 C 1.1375(2) 0.19625(14) 0.33966(6)
C43 C 1.2642(2) 0.22529(16) 0.35099(7)
H43 H 1.3316 0.2160 0.3349
C44 C 1.2919(3) 0.26743(18) 0.38556(8)
H44 H 1.3781 0.2851 0.3930
C45 C 1.1937(3) 0.28379(17) 0.40927(7)
H45 H 1.2134 0.3124 0.4327
C46 C 1.0649(2) 0.25776(15) 0.39837(6)
C47 C 1.0383(2) 0.21443(14) 0.36372(6)
H47 H 0.9519 0.1970 0.3563
C48 C 0.9555(2) 0.27880(15) 0.42176(6)
C49 C 0.7750(2) 0.32683(14) 0.44020(6)
C50 C 0.8323(2) 0.28530(14) 0.47178(7)
C51 C 0.7708(3) 0.27872(15) 0.50774(7)
C52 C 0.8250(3) 0.23420(19) 0.54123(8)
H52 H 0.9053 0.2065 0.5405
C53 C 0.7618(4) 0.2313(2) 0.57425(9)
H53 H 0.7992 0.2023 0.5961
C54 C 0.6427(4) 0.2711(2) 0.57564(10)
H54 H 0.6001 0.2690 0.5985
C55 C 0.5858(3) 0.3138(2) 0.54383(8)
H55 H 0.5046 0.3400 0.5454
C56 C 0.6473(3) 0.31910(16) 0.50881(7)
C57 C 0.5882(2) 0.36625(16) 0.47529(7)
C58 C 0.4683(3) 0.40940(19) 0.47531(9)
H58 H 0.4213 0.4062 0.4973
C59 C 0.4181(3) 0.4562(2) 0.44400(9)
H59 H 0.3389 0.4849 0.4451
C60 C 0.4848(3) 0.4607(2) 0.41065(9)
H60 H 0.4508 0.4928 0.3894
C61 C 0.6000(3) 0.41840(18) 0.40902(8)
H61 H 0.6441 0.4212 0.3864
C62 C 0.6531(2) 0.37068(15) 0.44082(7)
C63 C 1.0517(3) 0.20555(18) 0.48193(7)
C64 C 1.1404(4) 0.2427(2) 0.50823(10)
H64 H 1.1340 0.2991 0.5133
C65 C 1.2414(4) 0.1959(4) 0.52755(13)
H65 H 1.3046 0.2206 0.5454
C66 C 1.2468(5) 0.1131(5) 0.52014(13)
H66 H 1.3140 0.0812 0.5331
C67 C 1.1575(6) 0.0774(3) 0.49472(13)
H67 H 1.1621 0.0207 0.4902
C68 C 1.0579(4) 0.1236(2) 0.47495(9)
H68 H 0.9956 0.0985 0.4570
N1 N 1.0856(2) 0.38840(13) 0.16421(5)
N2 N 1.02870(19) 0.43538(12) 0.22157(5)
N3 N 0.85062(19) 0.32278(13) 0.40868(5)
N4 N 0.9502(2) 0.25507(12) 0.46018(5)
C1 C 0.4727(2) 0.51927(14) 0.23328(6)
C2 C 0.4421(2) 0.43573(15) 0.23194(7)
H2 H 0.4062 0.4126 0.2084
C3 C 0.4635(3) 0.38607(17) 0.26460(8)
H3 H 0.4422 0.3300 0.2630
C4 C 0.5159(3) 0.41929(19) 0.29927(8)
H4 H 0.5306 0.3859 0.3214
C5 C 0.5469(3) 0.50133(19) 0.30156(8)
H5 H 0.5816 0.5239 0.3254
C6 C 0.5272(3) 0.55153(17) 0.26864(7)
H6 H 0.5509 0.6072 0.2704
C7 C 0.4763(2) 0.52879(14) 0.16033(6)
C8 C 0.6031(3) 0.50375(18) 0.15597(8)
H8 H 0.6702 0.5136 0.1760
C9 C 0.6322(3) 0.4642(2) 0.12230(9)
H9 H 0.7194 0.4497 0.1191
C10 C 0.5336(4) 0.4461(2) 0.09378(9)
H10 H 0.5530 0.4179 0.0713
C11 C 0.4070(3) 0.46905(18) 0.09797(8)
H11 H 0.3394 0.4557 0.0786
C12 C 0.3783(3) 0.51196(16) 0.13076(7)
H12 H 0.2920 0.5298 0.1329
C13 C 0.4443(2) 0.57081(14) 0.19722(6)
C14 C 0.3884(2) 0.64664(14) 0.19682(6)
C15 C 0.3420(2) 0.68509(14) 0.23261(6)
C16 C 0.3964(2) 0.75884(14) 0.24697(6)
H16 H 0.4606 0.7848 0.2336
C17 C 0.3578(2) 0.79506(14) 0.28065(6)
C18 C 0.2622(3) 0.75515(16) 0.30034(7)
H18 H 0.2367 0.7774 0.3235
C19 C 0.2057(3) 0.68350(16) 0.28569(7)
H19 H 0.1401 0.6581 0.2987
C20 C 0.2437(2) 0.64842(15) 0.25228(7)
H20 H 0.2035 0.5997 0.2427
C21 C 0.4137(2) 0.87202(15) 0.29837(6)
C22 C 0.4783(2) 0.94011(14) 0.23666(7)
C23 C 0.5978(3) 0.92894(16) 0.22120(8)
H23 H 0.6755 0.9203 0.2375
C24 C 0.5995(3) 0.93083(18) 0.18101(9)
H24 H 0.6792 0.9231 0.1701
C25 C 0.4870(4) 0.94378(19) 0.15721(9)
H25 H 0.4895 0.9449 0.1301
C26 C 0.3699(4) 0.95519(19) 0.17291(8)
H26 H 0.2928 0.9646 0.1564
C27 C 0.3639(3) 0.95306(16) 0.21284(7)
H27 H 0.2835 0.9603 0.2234
C28 C 0.5109(2) 0.99603(15) 0.30614(7)
C29 C 0.4734(2) 0.96477(16) 0.34093(7)
C30 C 0.4961(2) 1.00974(17) 0.37669(7)
C31 C 0.4541(3) 0.9786(2) 0.41185(8)
H31 H 0.4136 0.9269 0.4120
C32 C 0.4723(4) 1.0236(3) 0.44556(9)
H32 H 0.4431 1.0032 0.4686
C33 C 0.5338(4) 1.0991(3) 0.44534(12)
H33 H 0.5462 1.1296 0.4685
C34 C 0.5777(4) 1.1308(2) 0.41156(11)
H34 H 0.6214 1.1816 0.4123
C35 C 0.5569(3) 1.08705(18) 0.37612(9)
C36 C 0.5976(3) 1.11985(16) 0.33915(9)
C37 C 0.6629(3) 1.1955(2) 0.33777(12)
H37 H 0.6805 1.2258 0.3608
C38 C 0.7018(3) 1.2265(2) 0.30377(14)
H38 H 0.7454 1.2772 0.3039
C39 C 0.6773(3) 1.18356(19) 0.26916(12)
H39 H 0.7044 1.2050 0.2460
C40 C 0.6125(3) 1.10893(16) 0.26901(9)
H40 H 0.5950 1.0804 0.2455
C41 C 0.5725(2) 1.07492(15) 0.30340(8)
C42 C 0.3625(2) 0.69625(14) 0.16034(6)
C43 C 0.2358(2) 0.72529(16) 0.14901(7)
H43 H 0.1684 0.7160 0.1651
C44 C 0.2081(3) 0.76743(18) 0.11444(8)
H44 H 0.1219 0.7851 0.1070
C45 C 0.3063(3) 0.78379(17) 0.09073(7)
H45 H 0.2866 0.8124 0.0673
C46 C 0.4351(2) 0.75776(15) 0.10163(6)
C47 C 0.4617(2) 0.71443(14) 0.13628(6)
H47 H 0.5481 0.6970 0.1437
C48 C 0.5445(2) 0.77880(15) 0.07824(6)
C49 C 0.7250(2) 0.82683(14) 0.05980(6)
C50 C 0.6677(2) 0.78530(14) 0.02822(7)
C51 C 0.7292(3) 0.77872(15) -0.00774(7)
C52 C 0.6750(3) 0.73420(19) -0.04123(8)
H52 H 0.5947 0.7065 -0.0405
C53 C 0.7382(4) 0.7313(2) -0.07425(9)
H53 H 0.7008 0.7023 -0.0961
C54 C 0.8573(4) 0.7711(2) -0.07564(10)
H54 H 0.8999 0.7690 -0.0985
C55 C 0.9142(3) 0.8138(2) -0.04383(8)
H55 H 0.9954 0.8400 -0.0454
C56 C 0.8527(3) 0.81910(16) -0.00881(7)
C57 C 0.9118(2) 0.86625(16) 0.02471(7)
C58 C 1.0317(3) 0.90940(19) 0.02469(9)
H58 H 1.0787 0.9062 0.0027
C59 C 1.0819(3) 0.9562(2) 0.05600(9)
H59 H 1.1611 0.9849 0.0549
C60 C 1.0152(3) 0.9607(2) 0.08935(9)
H60 H 1.0492 0.9928 0.1106
C61 C 0.9000(3) 0.91840(18) 0.09098(8)
H61 H 0.8559 0.9212 0.1136
C62 C 0.8469(2) 0.87068(15) 0.05918(7)
C63 C 0.4483(3) 0.70555(18) 0.01807(7)
C64 C 0.3596(4) 0.7427(2) -0.00823(10)
H64 H 0.3660 0.7991 -0.0133
C65 C 0.2586(4) 0.6959(4) -0.02755(13)
H65 H 0.1954 0.7206 -0.0454
C66 C 0.2532(5) 0.6131(5) -0.02014(13)
H66 H 0.1860 0.5812 -0.0331
C67 C 0.3425(6) 0.5774(3) 0.00528(13)
H67 H 0.3379 0.5207 0.0098
C68 C 0.4421(4) 0.6236(2) 0.02505(9)
H68 H 0.5044 0.5985 0.0430
N1 N 0.4144(2) 0.88840(13) 0.33579(5)
N2 N 0.47130(19) 0.93538(12) 0.27843(5)
N3 N 0.64938(19) 0.82278(13) 0.09132(5)
N4 N 0.5498(2) 0.75507(12) 0.03982(5)
C1 C -0.0273(2) 0.98073(14) 0.73328(6)
C2 C -0.0579(2) 1.06427(15) 0.73194(7)
H2 H -0.0938 1.0874 0.7084
C3 C -0.0365(3) 1.11393(17) 0.76460(8)
H3 H -0.0578 1.1700 0.7630
C4 C 0.0159(3) 1.08071(19) 0.79927(8)
H4 H 0.0306 1.1141 0.8214
C5 C 0.0469(3) 0.99867(19) 0.80156(8)
H5 H 0.0816 0.9761 0.8254
C6 C 0.0272(3) 0.94847(17) 0.76864(7)
H6 H 0.0509 0.8928 0.7704
C7 C -0.0237(2) 0.97121(14) 0.66033(6)
C8 C 0.1031(3) 0.99625(18) 0.65597(8)
H8 H 0.1702 0.9864 0.6760
C9 C 0.1322(3) 1.0358(2) 0.62230(9)
H9 H 0.2194 1.0503 0.6191
C10 C 0.0336(4) 1.0539(2) 0.59378(9)
H10 H 0.0530 1.0821 0.5713
C11 C -0.0930(3) 1.03095(18) 0.59797(8)
H11 H -0.1606 1.0443 0.5786
C12 C -0.1217(3) 0.98804(16) 0.63076(7)
H12 H -0.2080 0.9702 0.6329
C13 C -0.0557(2) 0.92919(14) 0.69722(6)
C14 C -0.1116(2) 0.85336(14) 0.69682(6)
C15 C -0.1580(2) 0.81491(14) 0.73261(6)
C16 C -0.1036(2) 0.74116(14) 0.74697(6)
H16 H -0.0394 0.7152 0.7336
C17 C -0.1422(2) 0.70494(14) 0.78065(6)
C18 C -0.2378(3) 0.74485(16) 0.80034(7)
H18 H -0.2633 0.7226 0.8235
C19 C -0.2943(3) 0.81650(16) 0.78569(7)
H19 H -0.3599 0.8419 0.7987
C20 C -0.2563(2) 0.85158(15) 0.75228(7)
H20 H -0.2965 0.9003 0.7427
C21 C -0.0863(2) 0.62798(15) 0.79837(6)
C22 C -0.0217(2) 0.55989(14) 0.73666(7)
C23 C 0.0978(3) 0.57106(16) 0.72120(8)
H23 H 0.1755 0.5797 0.7375
C24 C 0.0995(3) 0.56917(18) 0.68101(9)
H24 H 0.1792 0.5769 0.6701
C25 C -0.0130(4) 0.55622(19) 0.65721(9)
H25 H -0.0105 0.5551 0.6301
C26 C -0.1301(4) 0.54481(19) 0.67291(8)
H26 H -0.2072 0.5354 0.6564
C27 C -0.1361(3) 0.54694(16) 0.71284(7)
H27 H -0.2165 0.5397 0.7234
C28 C 0.0109(2) 0.50397(15) 0.80614(7)
C29 C -0.0266(2) 0.53523(16) 0.84093(7)
C30 C -0.0039(2) 0.49026(17) 0.87669(7)
C31 C -0.0459(3) 0.5214(2) 0.91185(8)
H31 H -0.0864 0.5731 0.9120
C32 C -0.0277(4) 0.4764(3) 0.94556(9)
H32 H -0.0569 0.4968 0.9686
C33 C 0.0338(4) 0.4009(3) 0.94534(12)
H33 H 0.0462 0.3704 0.9685
C34 C 0.0777(4) 0.3692(2) 0.91156(11)
H34 H 0.1214 0.3184 0.9123
C35 C 0.0569(3) 0.41295(18) 0.87612(9)
C36 C 0.0976(3) 0.38015(16) 0.83915(9)
C37 C 0.1629(3) 0.3045(2) 0.83777(12)
H37 H 0.1805 0.2742 0.8608
C38 C 0.2018(3) 0.2735(2) 0.80377(14)
H38 H 0.2454 0.2228 0.8039
C39 C 0.1773(3) 0.31644(19) 0.76916(12)
H39 H 0.2044 0.2950 0.7460
C40 C 0.1125(3) 0.39107(16) 0.76901(9)
H40 H 0.0950 0.4196 0.7455
C41 C 0.0725(2) 0.42508(15) 0.80340(8)
C42 C -0.1375(2) 0.80375(14) 0.66034(6)
C43 C -0.2642(2) 0.77471(16) 0.64901(7)
H43 H -0.3316 0.7840 0.6651
C44 C -0.2919(3) 0.73257(18) 0.61444(8)
H44 H -0.3781 0.7149 0.6070
C45 C -0.1937(3) 0.71621(17) 0.59073(7)
H45 H -0.2134 0.6876 0.5673
C46 C -0.0649(2) 0.74224(15) 0.60163(6)
C47 C -0.0383(2) 0.78557(14) 0.63628(6)
H47 H 0.0481 0.8030 0.6437
C48 C 0.0445(2) 0.72120(15) 0.57824(6)
C49 C 0.2250(2) 0.67317(14) 0.55980(6)
C50 C 0.1677(2) 0.71470(14) 0.52822(7)
C51 C 0.2292(3) 0.72128(15) 0.49226(7)
C52 C 0.1750(3) 0.76580(19) 0.45877(8)
H52 H 0.0947 0.7935 0.4595
C53 C 0.2382(4) 0.7687(2) 0.42575(9)
H53 H 0.2008 0.7977 0.4039
C54 C 0.3573(4) 0.7289(2) 0.42436(10)
H54 H 0.3999 0.7310 0.4015
C55 C 0.4142(3) 0.6862(2) 0.45617(8)
H55 H 0.4954 0.6600 0.4546
C56 C 0.3527(3) 0.68090(16) 0.49119(7)
C57 C 0.4118(2) 0.63375(16) 0.52471(7)
C58 C 0.5317(3) 0.59060(19) 0.52469(9)
H58 H 0.5787 0.5938 0.5027
C59 C 0.5819(3) 0.5438(2) 0.55600(9)
H59 H 0.6611 0.5151 0.5549
C60 C 0.5152(3) 0.5393(2) 0.58935(9)
H60 H 0.5492 0.5072 0.6106
C61 C 0.4000(3) 0.58160(18) 0.59098(8)
H61 H 0.3559 0.5788 0.6136
C62 C 0.3469(2) 0.62932(15) 0.55918(7)
C63 C -0.0517(3) 0.79445(18) 0.51807(7)
C64 C -0.1404(4) 0.7573(2) 0.49177(10)
H64 H -0.1340 0.7009 0.4867
C65 C -0.2414(4) 0.8041(4) 0.47245(13)
H65 H -0.3046 0.7794 0.4546
C66 C -0.2468(5) 0.8869(5) 0.47986(13)
H66 H -0.3140 0.9188 0.4669
C67 C -0.1575(6) 0.9226(3) 0.50528(13)
H67 H -0.1621 0.9793 0.5098
C68 C -0.0579(4) 0.8764(2) 0.52505(9)
H68 H 0.0044 0.9015 0.5430
N1 N -0.0856(2) 0.61160(13) 0.83579(5)
N2 N -0.02870(19) 0.56462(12) 0.77843(5)
N3 N 0.14938(19) 0.67722(13) 0.59132(5)
N4 N 0.0498(2) 0.74493(12) 0.53982(5)
C1 C 0.5273(2) 0.48073(14) 0.76672(6)
C2 C 0.5579(2) 0.56427(15) 0.76806(7)
H2 H 0.5938 0.5874 0.7916
C3 C 0.5365(3) 0.61393(17) 0.73540(8)
H3 H 0.5578 0.6700 0.7370
C4 C 0.4841(3) 0.58071(19) 0.70073(8)
H4 H 0.4694 0.6141 0.6786
C5 C 0.4531(3) 0.49867(19) 0.69844(8)
H5 H 0.4184 0.4761 0.6746
C6 C 0.4728(3) 0.44847(17) 0.73136(7)
H6 H 0.4491 0.3928 0.7296
C7 C 0.5237(2) 0.47121(14) 0.83967(6)
C8 C 0.3969(3) 0.49625(18) 0.84403(8)
H8 H 0.3298 0.4864 0.8240
C9 C 0.3678(3) 0.5358(2) 0.87770(9)
H9 H 0.2806 0.5503 0.8809
C10 C 0.4664(4) 0.5539(2) 0.90622(9)
H10 H 0.4470 0.5821 0.9287
C11 C 0.5930(3) 0.53095(18) 0.90203(8)
H11 H 0.6606 0.5443 0.9214
C12 C 0.6217(3) 0.48804(16) 0.86924(7)
H12 H 0.7080 0.4702 0.8671
C13 C 0.5557(2) 0.42919(14) 0.80278(6)
C14 C 0.6116(2) 0.35336(14) 0.80318(6)
C15 C 0.6580(2) 0.31491(14) 0.76739(6)
C16 C 0.6036(2) 0.24116(14) 0.75303(6)
H16 H 0.5394 0.2152 0.7664
C17 C 0.6422(2) 0.20494(14) 0.71935(6)
C18 C 0.7378(3) 0.24485(16) 0.69966(7)
H18 H 0.7633 0.2226 0.6765
C19 C 0.7943(3) 0.31650(16) 0.71431(7)
H19 H 0.8599 0.3419 0.7013
C20 C 0.7563(2) 0.35158(15) 0.74772(7)
H20 H 0.7965 0.4003 0.7573
C21 C 0.5863(2) 0.12798(15) 0.70163(6)
C22 C 0.5217(2) 0.05989(14) 0.76334(7)
C23 C 0.4022(3) 0.07106(16) 0.77880(8)
H23 H 0.3245 0.0797 0.7625
C24 C 0.4005(3) 0.06917(18) 0.81899(9)
H24 H 0.3208 0.0769 0.8299
C25 C 0.5130(4) 0.05622(19) 0.84279(9)
H25 H 0.5105 0.0551 0.8699
C26 C 0.6301(4) 0.04481(19) 0.82709(8)
H26 H 0.7072 0.0354 0.8436
C27 C 0.6361(3) 0.04694(16) 0.78716(7)
H27 H 0.7165 0.0397 0.7766
C28 C 0.4891(2) 0.00397(15) 0.69386(7)
C29 C 0.5266(2) 0.03523(16) 0.65907(7)
C30 C 0.5039(2) -0.00974(17) 0.62331(7)
C31 C 0.5459(3) 0.0214(2) 0.58815(8)
H31 H 0.5864 0.0731 0.5880
C32 C 0.5277(4) -0.0236(3) 0.55444(9)
H32 H 0.5569 -0.0032 0.5314
C33 C 0.4662(4) -0.0991(3) 0.55466(12)
H33 H 0.4538 -0.1296 0.5315
C34 C 0.4223(4) -0.1308(2) 0.58844(11)
H34 H 0.3786 -0.1816 0.5877
C35 C 0.4431(3) -0.08705(18) 0.62388(9)
C36 C 0.4024(3) -0.11985(16) 0.66085(9)
C37 C 0.3371(3) -0.1955(2) 0.66223(12)
H37 H 0.3195 -0.2258 0.6392
C38 C 0.2982(3) -0.2265(2) 0.69623(14)
H38 H 0.2546 -0.2772 0.6961
C39 C 0.3227(3) -0.18356(19) 0.73084(12)
H39 H 0.2956 -0.2050 0.7540
C40 C 0.3875(3) -0.10893(16) 0.73099(9)
H40 H 0.4050 -0.0804 0.7545
C41 C 0.4275(2) -0.07492(15) 0.69660(8)
C42 C 0.6375(2) 0.30375(14) 0.83966(6)
C43 C 0.7642(2) 0.27471(16) 0.85099(7)
H43 H 0.8316 0.2840 0.8349
C44 C 0.7919(3) 0.23257(18) 0.88556(8)
H44 H 0.8781 0.2149 0.8930
C45 C 0.6937(3) 0.21621(17) 0.90927(7)
H45 H 0.7134 0.1876 0.9327
C46 C 0.5649(2) 0.24224(15) 0.89837(6)
C47 C 0.5383(2) 0.28557(14) 0.86372(6)
H47 H 0.4519 0.3030 0.8563
C48 C 0.4555(2) 0.22120(15) 0.92176(6)
C49 C 0.2750(2) 0.17317(14) 0.94020(6)
C50 C 0.3323(2) 0.21470(14) 0.97178(7)
C51 C 0.2708(3) 0.22128(15) 1.00774(7)
C52 C 0.3250(3) 0.26580(19) 1.04123(8)
H52 H 0.4053 0.2935 1.0405
C53 C 0.2618(4) 0.2687(2) 1.07425(9)
H53 H 0.2992 0.2977 1.0961
C54 C 0.1427(4) 0.2289(2) 1.07564(10)
H54 H 0.1001 0.2310 1.0985
C55 C 0.0858(3) 0.1862(2) 1.04383(8)
H55 H 0.0046 0.1600 1.0454
C56 C 0.1473(3) 0.18090(16) 1.00881(7)
C57 C 0.0882(2) 0.13375(16) 0.97529(7)
C58 C -0.0317(3) 0.09060(19) 0.97531(9)
H58 H -0.0787 0.0938 0.9973
C59 C -0.0819(3) 0.0438(2) 0.94400(9)
H59 H -0.1611 0.0151 0.9451
C60 C -0.0152(3) 0.0393(2) 0.91065(9)
H60 H -0.0492 0.0072 0.8894
C61 C 0.1000(3) 0.08160(18) 0.90902(8)
H61 H 0.1441 0.0788 0.8864
C62 C 0.1531(2) 0.12932(15) 0.94082(7)
C63 C 0.5517(3) 0.29445(18) 0.98193(7)
C64 C 0.6404(4) 0.2573(2) 1.00823(10)
H64 H 0.6340 0.2009 1.0133
C65 C 0.7414(4) 0.3041(4) 1.02755(13)
H65 H 0.8046 0.2794 1.0454
C66 C 0.7468(5) 0.3869(5) 1.02014(13)
H66 H 0.8140 0.4188 1.0331
C67 C 0.6575(6) 0.4226(3) 0.99472(13)
H67 H 0.6621 0.4793 0.9902
C68 C 0.5579(4) 0.3764(2) 0.97495(9)
H68 H 0.4956 0.4015 0.9570
N1 N 0.5856(2) 0.11160(13) 0.66421(5)
N2 N 0.52870(19) 0.06462(12) 0.72157(5)
N3 N 0.35062(19) 0.17722(13) 0.90868(5)
N4 N 0.4502(2) 0.24493(12) 0.96018(5)

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_170929c_0m
_database_code_depnum_ccdc_archive 'CCDC 1834450'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-05-08 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            'C71 H50 N4 O'
_chemical_formula_weight         975.15

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'
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'

_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                   9.8212(14)
_cell_length_b                   13.607(2)
_cell_length_c                   19.760(3)
_cell_angle_alpha                78.113(2)
_cell_angle_beta                 89.046(2)
_cell_angle_gamma                83.269(2)
_cell_volume                     2566.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7749
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      31.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(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            19703
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.053
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10005
_reflns_number_gt                7948
_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)+(0.0935P)²+0.8597P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10005
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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 0.80214(18) -0.06775(13) 0.30570(8) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.7103(2) -0.08011(14) 0.36045(9) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.6272 -0.1040 0.3549 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7414(2) -0.05721(15) 0.42289(9) 0.0291(4) Uani 1 1 d . . . . .
H3 H 0.6790 -0.0652 0.4590 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8659(2) -0.02221(15) 0.43197(9) 0.0281(4) Uani 1 1 d . . . . .
H4 H 0.8856 -0.0046 0.4735 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9604(2) -0.01365(14) 0.37882(9) 0.0261(4) Uani 1 1 d . . . . .
H5 H 1.0452 0.0073 0.3853 0.031 Uiso 1 1 calc R U . . .
C6 C 0.92921(19) -0.03617(13) 0.31633(9) 0.0222(4) Uani 1 1 d . . . . .
H6 H 0.9932 -0.0303 0.2809 0.027 Uiso 1 1 calc R U . . .
C7 C 0.70358(18) -0.18320(13) 0.23908(9) 0.0190(4) Uani 1 1 d . . . . .
C8 C 0.76979(19) -0.27386(14) 0.27633(10) 0.0236(4) Uani 1 1 d . . . . .
H8 H 0.8471 -0.2734 0.3028 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7211(2) -0.36453(15) 0.27419(11) 0.0324(5) Uani 1 1 d . . . . .
H9 H 0.7675 -0.4248 0.2981 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6046(2) -0.36636(16) 0.23702(12) 0.0356(5) Uani 1 1 d . . . . .
H10 H 0.5732 -0.4277 0.2352 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5343(2) -0.27645(16) 0.20235(11) 0.0318(5) Uani 1 1 d . . . . .
H11 H 0.4541 -0.2774 0.1782 0.038 Uiso 1 1 calc R U . . .
C12 C 0.58236(19) -0.18542(14) 0.20344(9) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.5340 -0.1253 0.1804 0.028 Uiso 1 1 calc R U . . .
C13 C 0.76232(18) -0.08697(13) 0.23770(8) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.77892(18) -0.02016(13) 0.17786(8) 0.0177(4) Uani 1 1 d . . . . .
C15 C 0.81643(18) 0.08252(13) 0.17854(8) 0.0171(3) Uani 1 1 d . . . . .
C16 C 0.73488(18) 0.14727(13) 0.21295(9) 0.0206(4) Uani 1 1 d . . . . .
H16 H 0.6527 0.1281 0.2325 0.025 Uiso 1 1 calc R U . . .
C17 C 0.77442(19) 0.23962(13) 0.21846(9) 0.0211(4) Uani 1 1 d . . . . .
H17 H 0.7186 0.2820 0.2414 0.025 Uiso 1 1 calc R U . . .
C18 C 0.89753(18) 0.26956(13) 0.18981(8) 0.0181(4) Uani 1 1 d . . . . .
C19 C 0.97649(19) 0.20659(13) 0.15294(9) 0.0208(4) Uani 1 1 d . . . . .
H19 H 1.0575 0.2265 0.1324 0.025 Uiso 1 1 calc R U . . .
C20 C 0.93579(19) 0.11520(14) 0.14657(9) 0.0214(4) Uani 1 1 d . . . . .
H20 H 0.9883 0.0750 0.1208 0.026 Uiso 1 1 calc R U . . .
C21 C 0.94751(18) 0.36529(13) 0.19595(9) 0.0186(4) Uani 1 1 d . . . . .
C22 C 1.01865(18) 0.48519(13) 0.24307(9) 0.0196(4) Uani 1 1 d . . . . .
C23 C 1.05835(19) 0.54975(14) 0.28624(10) 0.0234(4) Uani 1 1 d . . . . .
C24 C 1.0457(2) 0.53123(15) 0.35896(10) 0.0288(4) Uani 1 1 d . . . . .
H24 H 1.0126 0.4721 0.3819 0.035 Uiso 1 1 calc R U . . .
C25 C 1.0814(2) 0.59914(17) 0.39633(12) 0.0375(5) Uani 1 1 d . . . . .
H25 H 1.0712 0.5863 0.4441 0.045 Uiso 1 1 calc R U . . .
C26 C 1.1329(2) 0.68719(18) 0.36265(14) 0.0437(6) Uani 1 1 d . . . . .
H26 H 1.1566 0.7333 0.3880 0.052 Uiso 1 1 calc R U . . .
C27 C 1.1487(2) 0.70610(17) 0.29248(13) 0.0392(5) Uani 1 1 d . . . . .
H27 H 1.1855 0.7645 0.2710 0.047 Uiso 1 1 calc R U . . .
C28 C 1.11112(19) 0.63997(14) 0.25158(11) 0.0271(4) Uani 1 1 d . . . . .
C29 C 1.12217(19) 0.66389(13) 0.17636(11) 0.0265(4) Uani 1 1 d . . . . .
C30 C 1.1665(2) 0.75520(15) 0.13963(13) 0.0347(5) Uani 1 1 d . . . . .
H30 H 1.1918 0.8019 0.1640 0.042 Uiso 1 1 calc R U . . .
C31 C 1.1729(2) 0.77604(16) 0.06874(13) 0.0406(6) Uani 1 1 d . . . . .
H31 H 1.2013 0.8370 0.0459 0.049 Uiso 1 1 calc R U . . .
C32 C 1.1378(2) 0.70773(16) 0.03055(12) 0.0363(5) Uani 1 1 d . . . . .
H32 H 1.1446 0.7222 -0.0174 0.044 Uiso 1 1 calc R U . . .
C33 C 1.0929(2) 0.61848(15) 0.06415(10) 0.0286(4) Uani 1 1 d . . . . .
H33 H 1.0681 0.5728 0.0388 0.034 Uiso 1 1 calc R U . . .
C34 C 1.08440(19) 0.59613(13) 0.13632(10) 0.0235(4) Uani 1 1 d . . . . .
C35 C 1.03367(18) 0.50505(13) 0.17264(9) 0.0196(4) Uani 1 1 d . . . . .
C36 C 0.93657(19) 0.33617(13) 0.32563(9) 0.0199(4) Uani 1 1 d . . . . .
C37 C 1.0458(2) 0.27306(15) 0.35954(10) 0.0275(4) Uani 1 1 d . . . . .
H37 H 1.1302 0.2664 0.3379 0.033 Uiso 1 1 calc R U . . .
C38 C 1.0282(3) 0.21984(16) 0.42618(10) 0.0369(5) Uani 1 1 d . . . . .
H38 H 1.1014 0.1778 0.4497 0.044 Uiso 1 1 calc R U . . .
C39 C 0.9025(3) 0.22902(16) 0.45772(10) 0.0397(6) Uani 1 1 d . . . . .
H39 H 0.8913 0.1933 0.5026 0.048 Uiso 1 1 calc R U . . .
C40 C 0.7933(3) 0.29081(17) 0.42320(11) 0.0379(5) Uani 1 1 d . . . . .
H40 H 0.7083 0.2959 0.4444 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8103(2) 0.34558(15) 0.35662(10) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.7374 0.3881 0.3333 0.033 Uiso 1 1 calc R U . . .
C42 C 0.76044(18) -0.04450(13) 0.10889(8) 0.0177(4) Uani 1 1 d . . . . .
C43 C 0.68367(19) 0.02368(13) 0.05735(9) 0.0204(4) Uani 1 1 d . . . . .
H43 H 0.6463 0.0861 0.0657 0.024 Uiso 1 1 calc R U . . .
C44 C 0.66216(19) -0.00003(13) -0.00607(9) 0.0204(4) Uani 1 1 d . . . . .
H44 H 0.6106 0.0465 -0.0399 0.024 Uiso 1 1 calc R U . . .
C45 C 0.71687(18) -0.09275(13) -0.01982(8) 0.0190(4) Uani 1 1 d . . . . .
C46 C 0.79866(19) -0.15952(14) 0.03047(9) 0.0231(4) Uani 1 1 d . . . . .
H46 H 0.8390 -0.2207 0.0214 0.028 Uiso 1 1 calc R U . . .
C47 C 0.82025(19) -0.13550(14) 0.09369(9) 0.0225(4) Uani 1 1 d . . . . .
H47 H 0.8755 -0.1807 0.1266 0.027 Uiso 1 1 calc R U . . .
C48 C 0.69060(18) -0.11535(13) -0.08774(9) 0.0187(4) Uani 1 1 d . . . . .
C49 C 0.64997(18) -0.19881(13) -0.16921(8) 0.0181(4) Uani 1 1 d . . . . .
C50 C 0.66024(18) -0.09855(13) -0.19638(8) 0.0183(4) Uani 1 1 d . . . . .
C51 C 0.64941(18) -0.05812(13) -0.26939(9) 0.0192(4) Uani 1 1 d . . . . .
C52 C 0.66592(19) 0.04337(14) -0.29760(9) 0.0224(4) Uani 1 1 d . . . . .
H52 H 0.6838 0.0861 -0.2685 0.027 Uiso 1 1 calc R U . . .
C53 C 0.6560(2) 0.07973(15) -0.36724(9) 0.0250(4) Uani 1 1 d . . . . .
H53 H 0.6671 0.1470 -0.3855 0.030 Uiso 1 1 calc R U . . .
C54 C 0.6291(2) 0.01556(15) -0.41116(9) 0.0260(4) Uani 1 1 d . . . . .
H54 H 0.6223 0.0404 -0.4586 0.031 Uiso 1 1 calc R U . . .
C55 C 0.61255(19) -0.08385(14) -0.38459(9) 0.0233(4) Uani 1 1 d . . . . .
H55 H 0.5945 -0.1254 -0.4145 0.028 Uiso 1 1 calc R U . . .
C56 C 0.62236(18) -0.12434(14) -0.31274(9) 0.0201(4) Uani 1 1 d . . . . .
C57 C 0.61158(18) -0.23123(14) -0.28338(9) 0.0199(4) Uani 1 1 d . . . . .
C58 C 0.58972(19) -0.30001(14) -0.32567(9) 0.0242(4) Uani 1 1 d . . . . .
H58 H 0.5727 -0.2756 -0.3726 0.029 Uiso 1 1 calc R U . . .
C59 C 0.5929(2) -0.40190(15) -0.29936(10) 0.0263(4) Uani 1 1 d . . . . .
H59 H 0.5795 -0.4456 -0.3286 0.032 Uiso 1 1 calc R U . . .
C60 C 0.61620(19) -0.43985(14) -0.22902(10) 0.0250(4) Uani 1 1 d . . . . .
H60 H 0.6208 -0.5091 -0.2115 0.030 Uiso 1 1 calc R U . . .
C61 C 0.63238(19) -0.37558(14) -0.18555(9) 0.0219(4) Uani 1 1 d . . . . .
H61 H 0.6453 -0.4015 -0.1384 0.026 Uiso 1 1 calc R U . . .
C62 C 0.62981(17) -0.27066(13) -0.21105(9) 0.0189(4) Uani 1 1 d . . . . .
C63 C 0.64787(18) -0.29580(13) -0.04407(8) 0.0189(4) Uani 1 1 d . . . . .
C64 C 0.75520(19) -0.37071(14) -0.02201(9) 0.0236(4) Uani 1 1 d . . . . .
H64 H 0.8398 -0.3683 -0.0438 0.028 Uiso 1 1 calc R U . . .
C65 C 0.7351(2) -0.44942(15) 0.03294(9) 0.0258(4) Uani 1 1 d . . . . .
H65 H 0.8071 -0.4992 0.0488 0.031 Uiso 1 1 calc R U . . .
C66 C 0.6082(2) -0.45397(14) 0.06416(9) 0.0263(4) Uani 1 1 d . . . . .
H66 H 0.5951 -0.5067 0.1010 0.032 Uiso 1 1 calc R U . . .
C67 C 0.5011(2) -0.38047(15) 0.04066(11) 0.0314(5) Uani 1 1 d . . . . .
H67 H 0.4155 -0.3843 0.0612 0.038 Uiso 1 1 calc R U . . .
C68 C 0.5206(2) -0.30075(14) -0.01359(10) 0.0263(4) Uani 1 1 d . . . . .
H68 H 0.4485 -0.2510 -0.0293 0.032 Uiso 1 1 calc R U . . .
N1 N 0.95927(15) 0.39517(11) 0.25804(7) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.99157(15) 0.42995(11) 0.14367(7) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.66975(15) -0.20993(11) -0.09833(7) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.68528(16) -0.04670(11) -0.14584(7) 0.0199(3) Uani 1 1 d . . . . .



_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.393(2) . ?
C1 C6 1.399(3) . ?
C1 C13 1.488(2) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.393(3) . ?
C7 C12 1.400(3) . ?
C7 C13 1.487(2) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.355(2) . ?
C14 C42 1.486(2) . ?
C14 C15 1.489(2) . ?
C15 C16 1.394(2) . ?
C15 C20 1.397(2) . ?
C16 C17 1.383(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(2) . ?
C18 C21 1.473(2) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.315(2) . ?
C21 N1 1.380(2) . ?
C22 C35 1.371(3) . ?
C22 N1 1.393(2) . ?
C22 C23 1.432(2) . ?
C23 C24 1.413(3) . ?
C23 C28 1.427(3) . ?
C24 C25 1.374(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.460(3) . ?
C29 C34 1.416(3) . ?
C29 C30 1.416(3) . ?
C30 C31 1.373(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.437(2) . ?
C35 N2 1.375(2) . ?
C36 C41 1.378(3) . ?
C36 C37 1.381(3) . ?
C36 N1 1.438(2) . ?
C37 C38 1.385(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.392(2) . ?
C42 C47 1.395(3) . ?
C43 C44 1.382(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(3) . ?
C45 C48 1.470(2) . ?
C46 C47 1.381(2) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N4 1.320(2) . ?
C48 N3 1.384(2) . ?
C49 C50 1.374(2) . ?
C49 N3 1.392(2) . ?
C49 C62 1.436(2) . ?
C50 N4 1.377(2) . ?
C50 C51 1.435(2) . ?
C51 C52 1.406(2) . ?
C51 C56 1.414(2) . ?
C52 C53 1.364(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.374(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.414(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.466(3) . ?
C57 C58 1.413(2) . ?
C57 C62 1.426(2) . ?
C58 C59 1.374(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.392(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.369(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.410(2) . ?
C61 H61 0.9300 . ?
C63 C68 1.381(3) . ?
C63 C64 1.386(3) . ?
C63 N3 1.448(2) . ?
C64 C65 1.389(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.384(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.378(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.388(3) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.478(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O1 1.201(3) . ?
C70 C71 1.535(4) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.60(16) . . ?
C2 C1 C13 119.49(16) . . ?
C6 C1 C13 121.90(15) . . ?
C3 C2 C1 120.68(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.14(18) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.65(17) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.21(18) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.61(17) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C8 C7 C12 118.60(16) . . ?
C8 C7 C13 119.88(16) . . ?
C12 C7 C13 121.52(16) . . ?
C9 C8 C7 120.30(18) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.65(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.62(18) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.39(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.30(18) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C7 122.00(15) . . ?
C14 C13 C1 121.61(15) . . ?
C7 C13 C1 116.39(14) . . ?
C13 C14 C42 122.45(15) . . ?
C13 C14 C15 120.88(15) . . ?
C42 C14 C15 116.67(14) . . ?
C16 C15 C20 118.45(16) . . ?
C16 C15 C14 120.52(15) . . ?
C20 C15 C14 121.00(15) . . ?
C17 C16 C15 120.92(16) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.44(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 118.64(16) . . ?
C17 C18 C21 123.03(16) . . ?
C19 C18 C21 118.34(16) . . ?
C20 C19 C18 120.80(16) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 120.59(16) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
N2 C21 N1 112.16(15) . . ?
N2 C21 C18 124.16(16) . . ?
N1 C21 C18 123.62(15) . . ?
C35 C22 N1 104.76(15) . . ?
C35 C22 C23 123.23(16) . . ?
N1 C22 C23 132.00(16) . . ?
C24 C23 C28 119.04(17) . . ?
C24 C23 C22 124.81(17) . . ?
C28 C23 C22 116.14(17) . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 122.1(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 117.55(19) . . ?
C27 C28 C29 121.40(19) . . ?
C23 C28 C29 121.03(17) . . ?
C34 C29 C30 116.68(19) . . ?
C34 C29 C28 120.43(16) . . ?
C30 C29 C28 122.87(19) . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 121.15(19) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 121.13(17) . . ?
C33 C34 C35 121.49(18) . . ?
C29 C34 C35 117.36(17) . . ?
C22 C35 N2 111.73(15) . . ?
C22 C35 C34 121.72(17) . . ?
N2 C35 C34 126.52(16) . . ?
C41 C36 C37 121.07(17) . . ?
C41 C36 N1 120.61(17) . . ?
C37 C36 N1 118.27(16) . . ?
C36 C37 C38 119.24(19) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.37(19) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 119.2(2) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C47 118.15(16) . . ?
C43 C42 C14 120.70(16) . . ?
C47 C42 C14 121.14(15) . . ?
C44 C43 C42 120.93(16) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.62(16) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 118.68(16) . . ?
C44 C45 C48 118.91(16) . . ?
C46 C45 C48 122.37(16) . . ?
C47 C46 C45 120.50(17) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C42 120.98(17) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
N4 C48 N3 112.44(15) . . ?
N4 C48 C45 123.15(16) . . ?
N3 C48 C45 124.41(15) . . ?
C50 C49 N3 105.11(14) . . ?
C50 C49 C62 123.07(15) . . ?
N3 C49 C62 131.75(16) . . ?
C49 C50 N4 111.75(15) . . ?
C49 C50 C51 121.70(16) . . ?
N4 C50 C51 126.53(16) . . ?
C52 C51 C56 120.55(16) . . ?
C52 C51 C50 121.81(16) . . ?
C56 C51 C50 117.64(16) . . ?
C53 C52 C51 120.64(17) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 119.81(18) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.43(17) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 121.40(17) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 117.17(16) . . ?
C51 C56 C57 120.31(15) . . ?
C55 C56 C57 122.46(16) . . ?
C58 C57 C62 117.42(16) . . ?
C58 C57 C56 121.60(16) . . ?
C62 C57 C56 120.90(16) . . ?
C59 C58 C57 121.84(17) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 120.04(17) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.19(18) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 121.05(17) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C57 119.35(16) . . ?
C61 C62 C49 124.40(16) . . ?
C57 C62 C49 116.21(16) . . ?
C68 C63 C64 120.67(16) . . ?
C68 C63 N3 119.40(16) . . ?
C64 C63 N3 119.91(16) . . ?
C63 C64 C65 119.31(17) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 120.15(18) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.07(17) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.23(18) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C63 C68 C67 119.54(18) . . ?
C63 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O1 C70 C69 121.5(3) . . ?
O1 C70 C71 119.2(3) . . ?
C69 C70 C71 119.2(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C21 N1 C22 106.40(14) . . ?
C21 N1 C36 126.19(14) . . ?
C22 N1 C36 126.63(14) . . ?
C21 N2 C35 104.89(15) . . ?
C48 N3 C49 106.10(14) . . ?
C48 N3 C63 124.91(14) . . ?
C49 N3 C63 128.04(15) . . ?
C48 N4 C50 104.60(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.9(3) . . . . ?
C13 C1 C2 C3 -176.26(17) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
C13 C1 C6 C5 176.47(16) . . . . ?
C12 C7 C8 C9 4.2(3) . . . . ?
C13 C7 C8 C9 -175.67(17) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C8 C7 C12 C11 -3.5(3) . . . . ?
C13 C7 C12 C11 176.30(17) . . . . ?
C8 C7 C13 C14 131.21(19) . . . . ?
C12 C7 C13 C14 -48.6(2) . . . . ?
C8 C7 C13 C1 -48.8(2) . . . . ?
C12 C7 C13 C1 131.38(17) . . . . ?
C2 C1 C13 C14 131.49(19) . . . . ?
C6 C1 C13 C14 -47.7(3) . . . . ?
C2 C1 C13 C7 -48.5(2) . . . . ?
C6 C1 C13 C7 132.30(18) . . . . ?
C7 C13 C14 C42 -9.7(3) . . . . ?
C1 C13 C14 C42 170.27(15) . . . . ?
C7 C13 C14 C15 170.01(16) . . . . ?
C1 C13 C14 C15 -10.0(3) . . . . ?
C13 C14 C15 C16 -56.8(2) . . . . ?
C42 C14 C15 C16 122.90(17) . . . . ?
C13 C14 C15 C20 121.30(19) . . . . ?
C42 C14 C15 C20 -59.0(2) . . . . ?
C20 C15 C16 C17 -3.3(3) . . . . ?
C14 C15 C16 C17 174.92(16) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 2.9(3) . . . . ?
C16 C17 C18 C21 -177.88(16) . . . . ?
C17 C18 C19 C20 -1.8(3) . . . . ?
C21 C18 C19 C20 178.87(16) . . . . ?
C18 C19 C20 C15 -1.8(3) . . . . ?
C16 C15 C20 C19 4.3(3) . . . . ?
C14 C15 C20 C19 -173.89(16) . . . . ?
C17 C18 C21 N2 -131.10(19) . . . . ?
C19 C18 C21 N2 48.2(2) . . . . ?
C17 C18 C21 N1 52.0(2) . . . . ?
C19 C18 C21 N1 -128.75(18) . . . . ?
C35 C22 C23 C24 -179.33(18) . . . . ?
N1 C22 C23 C24 1.4(3) . . . . ?
C35 C22 C23 C28 2.2(3) . . . . ?
N1 C22 C23 C28 -177.08(18) . . . . ?
C28 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C24 C25 -177.46(19) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 1.6(4) . . . . ?
C26 C27 C28 C23 -1.6(3) . . . . ?
C26 C27 C28 C29 176.8(2) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
C22 C23 C28 C27 178.83(18) . . . . ?
C24 C23 C28 C29 -178.11(17) . . . . ?
C22 C23 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C34 179.71(18) . . . . ?
C23 C28 C29 C34 -1.9(3) . . . . ?
C27 C28 C29 C30 -2.1(3) . . . . ?
C23 C28 C29 C30 176.29(18) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C28 C29 C30 C31 -178.63(19) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
C32 C33 C34 C35 177.94(18) . . . . ?
C30 C29 C34 C33 0.9(3) . . . . ?
C28 C29 C34 C33 179.27(17) . . . . ?
C30 C29 C34 C35 -177.44(17) . . . . ?
C28 C29 C34 C35 0.9(3) . . . . ?
N1 C22 C35 N2 -2.4(2) . . . . ?
C23 C22 C35 N2 178.18(16) . . . . ?
N1 C22 C35 C34 176.08(16) . . . . ?
C23 C22 C35 C34 -3.4(3) . . . . ?
C33 C34 C35 C22 -176.68(17) . . . . ?
C29 C34 C35 C22 1.7(3) . . . . ?
C33 C34 C35 N2 1.5(3) . . . . ?
C29 C34 C35 N2 179.89(17) . . . . ?
C41 C36 C37 C38 -1.1(3) . . . . ?
N1 C36 C37 C38 176.44(17) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C38 C39 C40 C41 -1.1(3) . . . . ?
C37 C36 C41 C40 0.2(3) . . . . ?
N1 C36 C41 C40 -177.20(17) . . . . ?
C39 C40 C41 C36 0.8(3) . . . . ?
C13 C14 C42 C43 133.39(19) . . . . ?
C15 C14 C42 C43 -46.3(2) . . . . ?
C13 C14 C42 C47 -47.2(2) . . . . ?
C15 C14 C42 C47 133.06(18) . . . . ?
C47 C42 C43 C44 2.9(3) . . . . ?
C14 C42 C43 C44 -177.72(15) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 -2.7(3) . . . . ?
C43 C44 C45 C48 179.49(16) . . . . ?
C44 C45 C46 C47 2.6(3) . . . . ?
C48 C45 C46 C47 -179.74(16) . . . . ?
C45 C46 C47 C42 0.3(3) . . . . ?
C43 C42 C47 C46 -3.0(3) . . . . ?
C14 C42 C47 C46 177.54(16) . . . . ?
C44 C45 C48 N4 36.8(3) . . . . ?
C46 C45 C48 N4 -140.92(19) . . . . ?
C44 C45 C48 N3 -143.69(18) . . . . ?
C46 C45 C48 N3 38.6(3) . . . . ?
N3 C49 C50 N4 -0.1(2) . . . . ?
C62 C49 C50 N4 -177.33(16) . . . . ?
N3 C49 C50 C51 178.15(15) . . . . ?
C62 C49 C50 C51 0.9(3) . . . . ?
C49 C50 C51 C52 -177.13(17) . . . . ?
N4 C50 C51 C52 0.8(3) . . . . ?
C49 C50 C51 C56 2.4(3) . . . . ?
N4 C50 C51 C56 -179.66(16) . . . . ?
C56 C51 C52 C53 0.1(3) . . . . ?
C50 C51 C52 C53 179.58(17) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C52 C51 C56 C55 -0.2(3) . . . . ?
C50 C51 C56 C55 -179.71(16) . . . . ?
C52 C51 C56 C57 177.15(16) . . . . ?
C50 C51 C56 C57 -2.4(2) . . . . ?
C54 C55 C56 C51 0.2(3) . . . . ?
C54 C55 C56 C57 -177.05(17) . . . . ?
C51 C56 C57 C58 -177.60(17) . . . . ?
C55 C56 C57 C58 -0.4(3) . . . . ?
C51 C56 C57 C62 -0.8(3) . . . . ?
C55 C56 C57 C62 176.36(17) . . . . ?
C62 C57 C58 C59 -3.4(3) . . . . ?
C56 C57 C58 C59 173.50(18) . . . . ?
C57 C58 C59 C60 1.0(3) . . . . ?
C58 C59 C60 C61 1.7(3) . . . . ?
C59 C60 C61 C62 -1.8(3) . . . . ?
C60 C61 C62 C57 -0.7(3) . . . . ?
C60 C61 C62 C49 -178.09(17) . . . . ?
C58 C57 C62 C61 3.2(2) . . . . ?
C56 C57 C62 C61 -173.70(16) . . . . ?
C58 C57 C62 C49 -179.18(16) . . . . ?
C56 C57 C62 C49 3.9(2) . . . . ?
C50 C49 C62 C61 173.44(17) . . . . ?
N3 C49 C62 C61 -3.0(3) . . . . ?
C50 C49 C62 C57 -4.0(3) . . . . ?
N3 C49 C62 C57 179.53(17) . . . . ?
C68 C63 C64 C65 -2.3(3) . . . . ?
N3 C63 C64 C65 176.05(16) . . . . ?
C63 C64 C65 C66 1.5(3) . . . . ?
C64 C65 C66 C67 0.2(3) . . . . ?
C65 C66 C67 C68 -1.1(3) . . . . ?
C64 C63 C68 C67 1.4(3) . . . . ?
N3 C63 C68 C67 -176.93(17) . . . . ?
C66 C67 C68 C63 0.3(3) . . . . ?
N2 C21 N1 C22 -1.4(2) . . . . ?
C18 C21 N1 C22 175.86(16) . . . . ?
N2 C21 N1 C36 -171.78(16) . . . . ?
C18 C21 N1 C36 5.5(3) . . . . ?
C35 C22 N1 C21 2.19(18) . . . . ?
C23 C22 N1 C21 -178.42(19) . . . . ?
C35 C22 N1 C36 172.53(16) . . . . ?
C23 C22 N1 C36 -8.1(3) . . . . ?
C41 C36 N1 C21 -93.9(2) . . . . ?
C37 C36 N1 C21 88.5(2) . . . . ?
C41 C36 N1 C22 97.6(2) . . . . ?
C37 C36 N1 C22 -80.0(2) . . . . ?
N1 C21 N2 C35 -0.1(2) . . . . ?
C18 C21 N2 C35 -177.28(16) . . . . ?
C22 C35 N2 C21 1.5(2) . . . . ?
C34 C35 N2 C21 -176.81(18) . . . . ?
N4 C48 N3 C49 0.1(2) . . . . ?
C45 C48 N3 C49 -179.50(16) . . . . ?
N4 C48 N3 C63 -169.53(16) . . . . ?
C45 C48 N3 C63 10.9(3) . . . . ?
C50 C49 N3 C48 0.00(18) . . . . ?
C62 C49 N3 C48 176.92(18) . . . . ?
C50 C49 N3 C63 169.18(17) . . . . ?
C62 C49 N3 C63 -13.9(3) . . . . ?
C68 C63 N3 C48 78.0(2) . . . . ?
C64 C63 N3 C48 -100.4(2) . . . . ?
C68 C63 N3 C49 -89.3(2) . . . . ?
C64 C63 N3 C49 92.3(2) . . . . ?
N3 C48 N4 C50 -0.1(2) . . . . ?
C45 C48 N4 C50 179.46(16) . . . . ?
C49 C50 N4 C48 0.1(2) . . . . ?
C51 C50 N4 C48 -178.00(17) . . . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.069

