# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cd97p2sa
_database_code_depnum_ccdc_archive 'CCDC 1525551'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   20.2846(10)
_cell_length_b                   8.6034(4)
_cell_length_c                   28.2397(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.7270(17)
_cell_angle_gamma                90
_cell_volume                     4922.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.37682(2) -0.02268(4) 0.12380(2)
Si1 Si 0.20807(3) 0.04714(8) 0.12524(2)
O1 O 0.28642(7) 0.04375(18) 0.12436(5)
O2 O 0.17783(7) 0.05899(19) 0.07008(5)
O3 O 0.17959(8) 0.1969(2) 0.15404(6)
O4 O 0.35623(8) -0.2460(2) 0.11680(5)
C1 C 0.38629(10) -0.1327(2) 0.20540(7)
C2 C 0.36079(10) 0.0180(2) 0.20968(7)
C3 C 0.40867(10) 0.1256(2) 0.19472(7)
C4 C 0.46580(10) 0.0399(2) 0.18380(7)
C5 C 0.45089(10) -0.1203(2) 0.18786(7)
C6 C 0.35303(12) -0.2807(3) 0.21839(8)
H6A H 0.3613 -0.3009 0.2523
H6B H 0.3706 -0.3667 0.2000
H6C H 0.3054 -0.2715 0.2113
C7 C 0.29785(11) 0.0631(3) 0.23165(8)
H7A H 0.3076 0.1018 0.2639
H7B H 0.2688 -0.0277 0.2329
H7C H 0.2758 0.1448 0.2126
C8 C 0.40268(13) 0.2990(3) 0.19975(8)
H8A H 0.4449 0.3480 0.1933
H8B H 0.3908 0.3244 0.2321
H8C H 0.3684 0.3377 0.1771
C9 C 0.53416(11) 0.1063(3) 0.18318(8)
H9A H 0.5330 0.2045 0.1656
H9B H 0.5631 0.0326 0.1678
H9C H 0.5510 0.1250 0.2158
C10 C 0.49614(11) -0.2553(3) 0.18009(8)
H10A H 0.5370 -0.2177 0.1669
H10B H 0.4744 -0.3290 0.1579
H10C H 0.5065 -0.3074 0.2104
C11 C 0.42394(10) -0.0773(2) 0.04651(7)
C12 C 0.46722(9) 0.0289(2) 0.07022(7)
C13 C 0.43239(10) 0.1719(2) 0.07528(7)
C14 C 0.36802(10) 0.1513(2) 0.05474(7)
C15 C 0.36252(10) -0.0023(2) 0.03689(7)
C16 C 0.44391(11) -0.2365(3) 0.03112(8)
H16A H 0.4536 -0.3014 0.0591
H16B H 0.4834 -0.2289 0.0125
H16C H 0.4079 -0.2833 0.0117
C17 C 0.54064(10) 0.0023(3) 0.07562(7)
H17A H 0.5576 -0.0252 0.0448
H17B H 0.5497 -0.0826 0.0981
H17C H 0.5623 0.0974 0.0875
C18 C 0.46092(11) 0.3284(3) 0.08813(8)
H18A H 0.5014 0.3147 0.1080
H18B H 0.4288 0.3881 0.1056
H18C H 0.4711 0.3845 0.0592
C19 C 0.31619(11) 0.2750(3) 0.04940(8)
H19A H 0.3235 0.3365 0.0209
H19B H 0.3187 0.3429 0.0773
H19C H 0.2725 0.2265 0.0465
C20 C 0.30471(11) -0.0621(3) 0.00703(8)
H20A H 0.2642 -0.0487 0.0241
H20B H 0.3112 -0.1727 0.0003
H20C H 0.3011 -0.0041 -0.0228
C21 C 0.10934(11) 0.0840(4) 0.06018(9)
H21A H 0.0903 -0.0067 0.0436
H21B H 0.1032 0.1764 0.0401
H21C H 0.0873 0.0997 0.0900
C22 C 0.19893(13) 0.3508(3) 0.14477(10)
H22A H 0.2464 0.3622 0.1522
H22B H 0.1746 0.4225 0.1645
H22C H 0.1893 0.3749 0.1112
C23 C 0.17038(14) -0.1236(4) 0.15421(11)
H23A H 0.1810 -0.2184 0.1369
H23B H 0.1224 -0.1104 0.1539
H23C H 0.1880 -0.1317 0.1870
C24 C 0.31069(17) -0.3144(3) 0.09217(11)
H24A H 0.2740 -0.2422 0.0858
H24B H 0.2951 -0.4045 0.1097
H24C H 0.3280 -0.3490 0.0621
####################################################################### 
# 
# 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_cd32ssaq
_database_code_depnum_ccdc_archive 'CCDC 1525552'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
_space_group_name_Hall           'P 2c -2ac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,-y,z
4 1/2-x,y,1/2+z
_cell_length_a                   10.9606(7)
_cell_length_b                   19.4711(13)
_cell_length_c                   21.7517(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4642.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.52346(6) 0.72897(4) 0.60825(4)
Si1 Si 0.2497(7) 0.7711(5) 0.5541(5)
O1 O 0.3911(8) 0.7679(6) 0.5660(5)
O2 O 0.1454(7) 0.7895(5) 0.6058(5)
C42 C 0.1691(9) 0.7928(6) 0.6636(5)
H42A H 0.1787 0.7463 0.6801
H42B H 0.1019 0.8160 0.6849
H42C H 0.2448 0.8187 0.6699
O3 O 0.1650(9) 0.7218(6) 0.5117(6)
C43 C 0.2268(13) 0.6881(8) 0.4678(8)
H43A H 0.2899 0.7182 0.4507
H43B H 0.1704 0.6743 0.4351
H43C H 0.2651 0.6472 0.4855
C44 C 0.2812(16) 0.8454(8) 0.5130(8)
H44A H 0.3145 0.8802 0.5408
H44B H 0.2059 0.8626 0.4942
H44C H 0.3409 0.8352 0.4807
P1 P 0.62719(12) 0.78729(7) 0.67873(7)
P2 P 0.55996(13) 0.63043(8) 0.65450(8)
P3 P 0.69245(13) 0.72194(8) 0.55267(7)
C1 C 0.7869(5) 0.7555(3) 0.6863(3)
H1A H 0.8411 0.7856 0.6619
H1B H 0.8119 0.7594 0.7299
C2 C 0.7105(6) 0.6314(3) 0.6935(3)
H2A H 0.6979 0.6446 0.7370
H2B H 0.7438 0.5841 0.6932
C3 C 0.8127(5) 0.6749(3) 0.5946(3)
H3A H 0.8081 0.6258 0.5829
H3B H 0.8930 0.6924 0.5808
C4 C 0.8067(5) 0.6801(3) 0.6652(3)
C5 C 0.9318(6) 0.6562(4) 0.6901(4)
H5A H 0.9453 0.6081 0.6788
H5B H 0.9330 0.6608 0.7349
H5C H 0.9965 0.6847 0.6723
C6 C 0.6373(17) 0.8802(4) 0.6637(9)
C7 C 0.5337(17) 0.9069(6) 0.6357(8)
H7A H 0.4670 0.8777 0.6262
C8 C 0.5278(19) 0.9765(7) 0.6216(6)
H8A H 0.4570 0.9948 0.6024
C9 C 0.625(2) 1.0193(3) 0.6355(7)
H9A H 0.6214 1.0668 0.6258
C10 C 0.7290(17) 0.9926(5) 0.6635(9)
H10A H 0.7957 1.0218 0.6731
C11 C 0.7349(15) 0.9230(6) 0.6777(9)
H11A H 0.8057 0.9048 0.6968
C12 C 0.5730(5) 0.7880(3) 0.7590(3)
C13 C 0.6437(6) 0.8105(3) 0.8083(3)
H13A H 0.7253 0.8251 0.8016
C14 C 0.5955(7) 0.8114(4) 0.8668(3)
H14A H 0.6446 0.8266 0.9001
C15 C 0.4786(7) 0.7909(4) 0.8777(3)
H15A H 0.4467 0.7919 0.9183
C16 C 0.4071(6) 0.7687(4) 0.8296(3)
H16A H 0.3255 0.7545 0.8371
C17 C 0.4532(5) 0.7670(3) 0.7706(3)
H17A H 0.4034 0.7515 0.7377
C18 C 0.4558(6) 0.6008(3) 0.7154(3)
C19 C 0.4929(6) 0.5656(3) 0.7675(3)
H19A H 0.5765 0.5537 0.7723
C20 C 0.4107(7) 0.5476(4) 0.8125(3)
H20A H 0.4384 0.5242 0.8482
C21 C 0.2869(7) 0.5633(4) 0.8063(4)
H21A H 0.2302 0.5510 0.8374
C22 C 0.2488(7) 0.5969(4) 0.7540(3)
H22A H 0.1648 0.6071 0.7484
C23 C 0.3326(6) 0.6160(3) 0.7093(3)
H23A H 0.3051 0.6400 0.6739
C24 C 0.5594(8) 0.5516(4) 0.6085(4)
C25 C 0.6502(8) 0.5019(6) 0.6060(5)
H25A H 0.7202 0.5058 0.6315
C26 C 0.6386(8) 0.4464(5) 0.5662(6)
H26A H 0.7006 0.4124 0.5645
C27 C 0.5361(9) 0.4407(4) 0.5289(4)
H27A H 0.5282 0.4028 0.5017
C28 C 0.4454(8) 0.4905(5) 0.5313(5)
H28A H 0.3754 0.4866 0.5058
C29 C 0.4570(8) 0.5459(4) 0.5711(6)
H29A H 0.3950 0.5800 0.5728
C30 C 0.6974(9) 0.6781(4) 0.4790(3)
C31 C 0.8040(8) 0.6740(5) 0.4446(4)
H31A H 0.8772 0.6940 0.4597
C32 C 0.8036(8) 0.6406(5) 0.3881(4)
H32A H 0.8764 0.6378 0.3646
C33 C 0.6965(10) 0.6114(5) 0.3660(3)
H33A H 0.6962 0.5886 0.3274
C34 C 0.5899(9) 0.6155(7) 0.4004(5)
H34A H 0.5167 0.5956 0.3853
C35 C 0.5903(8) 0.6489(6) 0.4569(4)
H35A H 0.5175 0.6517 0.4804
C36 C 0.7582(6) 0.8048(3) 0.5308(3)
C37 C 0.6788(6) 0.8533(3) 0.5076(3)
H37A H 0.5946 0.8422 0.5044
C38 C 0.7175(7) 0.9175(4) 0.4889(4)
H38A H 0.6609 0.9495 0.4725
C39 C 0.8398(7) 0.9347(4) 0.4944(4)
H39A H 0.8674 0.9790 0.4823
C40 C 0.9210(6) 0.8873(4) 0.5175(4)
H40A H 1.0048 0.8990 0.5210
C41 C 0.8818(6) 0.8229(3) 0.5356(3)
H41A H 0.9389 0.7908 0.5515
Si1B Si 0.2538(12) 0.7626(8) 0.5426(7)
O1B O 0.3609(8) 0.7320(6) 0.5811(5)
O2B O 0.2022(9) 0.8362(5) 0.5189(6)
C42B C 0.2710(15) 0.8826(9) 0.4913(9)
H42D H 0.3531 0.8818 0.5092
H42E H 0.2351 0.9283 0.4971
H42F H 0.2759 0.8723 0.4473
O3B O 0.1912(19) 0.7121(9) 0.4904(9)
C43B C 0.256(3) 0.6754(17) 0.4520(14)
H43D H 0.2944 0.7057 0.4217
H43E H 0.2030 0.6425 0.4309
H43F H 0.3195 0.6505 0.4747
C44B C 0.1621(10) 0.7406(6) 0.6041(7)
H44D H 0.1862 0.6953 0.6196
H44E H 0.0768 0.7391 0.5907
H44F H 0.1713 0.7748 0.6368
C6B C 0.644(3) 0.8800(6) 0.6645(17)
C7B C 0.556(3) 0.9152(11) 0.6312(16)
H7B H 0.4881 0.8910 0.6144
C8B C 0.566(3) 0.9857(11) 0.6225(11)
H8B H 0.5056 1.0097 0.5998
C9B C 0.665(3) 1.0210(5) 0.6471(13)
H9B H 0.6719 1.0692 0.6412
C10B C 0.753(2) 0.9858(11) 0.6804(15)
H10B H 0.8207 1.0100 0.6972
C11B C 0.743(3) 0.9153(11) 0.6891(16)
H11B H 0.8032 0.8913 0.7119
C24B C 0.5572(13) 0.5558(6) 0.6000(6)
C25B C 0.6167(16) 0.4950(7) 0.6148(6)
H25B H 0.6650 0.4923 0.6510
C26B C 0.6055(17) 0.4381(6) 0.5767(7)
H26B H 0.6462 0.3965 0.5868
C27B C 0.5348(14) 0.4420(6) 0.5237(7)
H27B H 0.5272 0.4031 0.4976
C28B C 0.4753(15) 0.5028(8) 0.5090(7)
H28B H 0.4269 0.5055 0.4728
C29B C 0.4864(14) 0.5598(6) 0.5471(8)
H29B H 0.4457 0.6013 0.5370
C30B C 0.6851(19) 0.6820(9) 0.4744(5)
C31B C 0.7894(17) 0.6557(11) 0.4467(8)
H31B H 0.8654 0.6576 0.4676
C32B C 0.7825(18) 0.6266(11) 0.3885(8)
H32B H 0.8538 0.6086 0.3696
C33B C 0.6713(19) 0.6238(10) 0.3579(6)
H33B H 0.6666 0.6039 0.3181
C34B C 0.5670(16) 0.6501(12) 0.3855(7)
H34B H 0.4909 0.6482 0.3646
C35B C 0.5739(16) 0.6792(11) 0.4438(7)
H35B H 0.5025 0.6972 0.4627
####################################################################### 
# 
# 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_cm98qsa
_database_code_depnum_ccdc_archive 'CCDC 1525553'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   20.3393(12)
_cell_length_b                   8.6892(5)
_cell_length_c                   28.8433(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.231(3)
_cell_angle_gamma                90
_cell_volume                     5093.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.37480(2) 0.48303(2) 0.62465(2)
Si1 Si 0.20409(2) 0.56636(7) 0.62664(2)
O1 O 0.28256(5) 0.56645(16) 0.62645(4)
O2 O 0.17647(5) 0.57452(17) 0.57242(4)
C1 C 0.38714(7) 0.37765(19) 0.70824(5)
C2 C 0.36179(8) 0.5278(2) 0.71240(5)
C3 C 0.41019(8) 0.63343(19) 0.69764(5)
C4 C 0.46650(7) 0.5477(2) 0.68605(5)
C5 C 0.45156(7) 0.38916(19) 0.69080(5)
C6 C 0.35355(9) 0.2321(2) 0.72167(6)
H6A H 0.3576 0.2190 0.7554
H6B H 0.3741 0.1445 0.7065
H6C H 0.3069 0.2373 0.7119
C7 C 0.29864(9) 0.5726(3) 0.73366(6)
H7A H 0.2698 0.4825 0.7350
H7B H 0.2769 0.6530 0.7148
H7C H 0.3078 0.6115 0.7651
C8 C 0.40444(12) 0.8056(2) 0.70159(6)
H8A H 0.3986 0.8338 0.7341
H8B H 0.3664 0.8412 0.6826
H8C H 0.4445 0.8539 0.6907
C9 C 0.53431(9) 0.6130(3) 0.68206(6)
H9A H 0.5315 0.7124 0.6661
H9B H 0.5611 0.5419 0.6644
H9C H 0.5546 0.6273 0.7131
C10 C 0.49710(9) 0.2560(2) 0.68293(6)
H10A H 0.5354 0.2921 0.6664
H10B H 0.4739 0.1772 0.6644
H10C H 0.5117 0.2122 0.7129
C11 C 0.46774(7) 0.5327(2) 0.56763(5)
C12 C 0.42444(7) 0.4243(2) 0.54602(5)
C13 C 0.36289(8) 0.49851(19) 0.53650(5)
C14 C 0.36866(7) 0.65246(19) 0.55205(5)
C15 C 0.43322(7) 0.67435(19) 0.57167(5)
C16 C 0.54086(8) 0.5056(2) 0.57380(6)
H16A H 0.5590 0.4801 0.5438
H16B H 0.5489 0.4201 0.5955
H16C H 0.5622 0.5989 0.5862
C17 C 0.44361(9) 0.2647(2) 0.53230(6)
H17A H 0.4788 0.2700 0.5101
H17B H 0.4054 0.2120 0.5180
H17C H 0.4593 0.2077 0.5599
C18 C 0.30426(8) 0.4299(2) 0.51091(6)
H18A H 0.2641 0.4598 0.5263
H18B H 0.3082 0.3174 0.5109
H18C H 0.3023 0.4675 0.4789
C19 C 0.31708(8) 0.7751(2) 0.54659(6)
H19A H 0.3204 0.8452 0.5732
H19B H 0.2734 0.7273 0.5450
H19C H 0.3237 0.8328 0.5180
C20 C 0.46140(8) 0.8284(2) 0.58469(6)
H20A H 0.4685 0.8882 0.5565
H20B H 0.5034 0.8143 0.6020
H20C H 0.4307 0.8835 0.6041
C21 C 0.1664(6) 0.4072(19) 0.6594(6)
H21A H 0.1831 0.3084 0.6486
H21B H 0.1184 0.4103 0.6545
H21C H 0.1776 0.4191 0.6926
C22 C 0.10829(8) 0.5865(3) 0.56118(7)
H22A H 0.0926 0.4904 0.5468
H22B H 0.1006 0.6719 0.5394
H22C H 0.0845 0.6056 0.5895
O3 O 0.17543(7) 0.7145(2) 0.65404(5)
C23 C 0.19713(12) 0.8651(3) 0.64486(9)
H23A H 0.1740 0.9382 0.6643
H23B H 0.1879 0.8896 0.6121
H23C H 0.2446 0.8722 0.6518
O4 O 0.34963(12) 0.2736(6) 0.61778(7)
C24 C 0.3126(3) 0.1537(5) 0.59893(16)
H24A H 0.2676 0.1893 0.5919
H24B H 0.3118 0.0687 0.6212
H24C H 0.3323 0.1184 0.5703
C21B C 0.1707(10) 0.3799(18) 0.6483(9)
H21D H 0.1827 0.2963 0.6274
H21E H 0.1227 0.3864 0.6493
H21F H 0.1893 0.3592 0.6796
Cl1 Cl 0.34322(10) 0.2028(4) 0.61438(6)
####################################################################### 
# 
# 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_cm66qsa
_database_code_depnum_ccdc_archive 'CCDC 1525554'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_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
_cell_length_a                   10.9765(7)
_cell_length_b                   12.7863(8)
_cell_length_c                   15.3713(10)
_cell_angle_alpha                107.402(4)
_cell_angle_beta                 94.625(4)
_cell_angle_gamma                113.436(4)
_cell_volume                     1839.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.55611(3) 0.34094(3) 0.67288(2)
N1 N 0.8244(2) 0.3512(2) 0.66987(16)
N2 N 0.8334(2) 0.5134(2) 0.76926(16)
O1 O 0.3736(2) 0.2813(2) 0.64348(15)
Si1 Si 0.28208(16) 0.32534(19) 0.70567(11)
O2 O 0.1327(5) 0.2794(5) 0.6395(4)
O3 O 0.2606(3) 0.2707(3) 0.7900(2)
C28 C 0.0711(7) 0.1683(5) 0.5571(4)
H28A H 0.1403 0.1629 0.5219
H28B H -0.0024 0.1697 0.5175
H28C H 0.0338 0.0974 0.5761
C29 C 0.2435(10) 0.1527(6) 0.7794(6)
H29A H 0.1863 0.0955 0.7173
H29B H 0.1995 0.1279 0.8276
H29C H 0.3328 0.1521 0.7857
C30 C 0.3450(12) 0.4925(6) 0.7654(7)
H30A H 0.4322 0.5258 0.8099
H30B H 0.2784 0.5082 0.7992
H30C H 0.3578 0.5318 0.7189
C1 C 0.7438(3) 0.4035(3) 0.70434(19)
C2 C 0.9616(3) 0.4281(3) 0.7120(2)
H2 H 1.0369 0.4119 0.6991
C3 C 0.9665(3) 0.5302(3) 0.77476(19)
H3 H 1.0460 0.6000 0.8149
C4 C 0.7729(3) 0.2334(3) 0.5963(2)
C5 C 0.7465(3) 0.1317(3) 0.6213(2)
C6 C 0.6951(3) 0.0180(3) 0.5481(3)
H6 H 0.6743 -0.0538 0.5622
C7 C 0.6745(3) 0.0088(3) 0.4571(3)
H7 H 0.6409 -0.0692 0.4087
C8 C 0.7016(3) 0.1104(3) 0.4338(3)
H8 H 0.6864 0.1016 0.3698
C9 C 0.7516(3) 0.2272(3) 0.5036(2)
C10 C 0.7662(11) 0.1412(10) 0.7227(5)
H10 H 0.7971 0.2294 0.7610
C11 C 0.6366(10) 0.0707(13) 0.7506(10)
H11A H 0.5659 0.0940 0.7332
H11B H 0.6560 0.0902 0.8184
H11C H 0.6048 -0.0172 0.7180
C12 C 0.8816(11) 0.1104(13) 0.7514(7)
H12A H 0.8940 0.1223 0.8181
H12B H 0.9664 0.1643 0.7400
H12C H 0.8579 0.0251 0.7145
C13 C 0.7773(3) 0.3384(3) 0.4786(2)
H13 H 0.8222 0.4117 0.5378
C14 C 0.8738(4) 0.3542(4) 0.4122(3)
H14A H 0.9598 0.3586 0.4404
H14B H 0.8917 0.4298 0.4006
H14C H 0.8317 0.2844 0.3528
C15 C 0.6428(4) 0.3345(4) 0.4379(3)
H15A H 0.5965 0.2637 0.3794
H15B H 0.6615 0.4096 0.4254
H15C H 0.5843 0.3278 0.4829
C16 C 0.7898(3) 0.5996(3) 0.8252(2)
C17 C 0.7782(3) 0.6851(3) 0.7912(2)
C18 C 0.7334(4) 0.7653(3) 0.8460(3)
H18 H 0.7235 0.8247 0.8250
C19 C 0.7036(4) 0.7593(3) 0.9296(3)
H19 H 0.6732 0.8146 0.9656
C20 C 0.7168(3) 0.6746(4) 0.9623(2)
H20 H 0.6967 0.6727 1.0209
C21 C 0.7598(3) 0.5910(3) 0.9099(2)
C22 C 0.8115(4) 0.6933(3) 0.6990(3)
H22 H 0.8340 0.6243 0.6691
C23 C 0.9378(4) 0.8121(4) 0.7150(3)
H23A H 0.9194 0.8819 0.7444
H23B H 0.9603 0.8133 0.6547
H23C H 1.0147 0.8171 0.7559
C24 C 0.6895(5) 0.6769(5) 0.6321(3)
H24A H 0.6116 0.5992 0.6230
H24B H 0.7125 0.6765 0.5717
H24C H 0.6661 0.7444 0.6585
C25 C 0.7700(3) 0.4952(3) 0.9446(2)
H25 H 0.8037 0.4457 0.8985
C26 C 0.6279(7) 0.4099(7) 0.9504(9)
H26A H 0.6343 0.3477 0.9729
H26B H 0.5922 0.4576 0.9939
H26C H 0.5664 0.3698 0.8882
C27 C 0.8728(5) 0.5571(8) 1.0400(3)
H27A H 0.9625 0.6094 1.0333
H27B H 0.8794 0.4943 1.0615
H27C H 0.8417 0.6070 1.0858
C31 C 0.2047(7) 0.8798(8) 0.9418(5)
C32 C 0.2562(8) 0.9500(6) 0.8877(5)
H32A H 0.2182 1.0019 0.8784
C33 C 0.3633(8) 0.9442(7) 0.8474(5)
H33A H 0.3985 0.9922 0.8104
C34 C 0.4189(8) 0.8683(8) 0.8610(6)
H34A H 0.4921 0.8643 0.8334
C35 C 0.3674(9) 0.7981(7) 0.9150(6)
H35A H 0.4054 0.7462 0.9243
C36 C 0.2603(8) 0.8039(7) 0.9554(5)
H36A H 0.2251 0.7559 0.9923
C37 C 0.086(2) 0.8959(16) 0.9867(15)
H37A H 0.0723 0.8590 1.0347
H37B H 0.0017 0.8554 0.9380
H37C H 0.1102 0.9831 1.0152
Si1B Si 0.2602(7) 0.2708(7) 0.7046(5)
O2B O 0.3095(11) 0.4017(9) 0.7931(7)
O3B O 0.1166(15) 0.2456(17) 0.6430(11)
C28B C 0.362(6) 0.5161(16) 0.777(3)
H28D H 0.3675 0.5817 0.8330
H28E H 0.3003 0.5089 0.7235
H28F H 0.4526 0.5353 0.7645
C29B C 0.085(3) 0.213(2) 0.5461(12)
H29D H 0.1329 0.1668 0.5173
H29E H 0.1132 0.2877 0.5310
H29F H -0.0137 0.1634 0.5219
C30B C 0.220(4) 0.155(2) 0.761(2)
H30D H 0.2088 0.0777 0.7156
H30E H 0.1347 0.1432 0.7817
H30F H 0.2940 0.1837 0.8147
C10B C 0.779(2) 0.144(2) 0.7226(7)
H10B H 0.8510 0.2282 0.7615
C11B C 0.6452(19) 0.1200(19) 0.7531(18)
H11D H 0.6132 0.1784 0.7443
H11E H 0.6591 0.1296 0.8193
H11F H 0.5770 0.0366 0.7153
C12B C 0.828(2) 0.047(2) 0.7247(15)
H12D H 0.8661 0.0628 0.7896
H12E H 0.8980 0.0520 0.6884
H12F H 0.7506 -0.0341 0.6975
C26B C 0.639(5) 0.383(5) 0.938(7)
H26D H 0.6626 0.3305 0.9630
H26E H 0.5806 0.4111 0.9740
H26F H 0.5897 0.3378 0.8721
C27B C 0.843(4) 0.488(5) 1.0311(18)
H27D H 0.9370 0.5049 1.0272
H27E H 0.7948 0.4062 1.0331
H27F H 0.8427 0.5489 1.0879
O4 O 0.2254(7) 0.8221(8) 0.9031(6)
C38 C 0.4053(16) 0.8403(15) 0.8367(11)
H38A H 0.4381 0.9202 0.8300
H38B H 0.3445 0.7765 0.7777
H38C H 0.4832 0.8247 0.8523
C39 C 0.3454(15) 0.8399(15) 0.8970(11)
H39A H 0.4022 0.9211 0.9464
H39B H 0.3589 0.7807 0.9210
C40 C 0.2108(15) 0.8940(13) 0.9760(10)
H40A H 0.2737 0.9027 1.0305
H40B H 0.2451 0.9753 0.9702
C41 C 0.103(3) 0.874(2) 0.997(2)
H41A H 0.1115 0.9446 1.0490
H41B H 0.0732 0.8020 1.0153
H41C H 0.0349 0.8575 0.9427
