# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cch22_a
_database_code_depnum_ccdc_archive 'CCDC 1996284'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C48 H49 Li N8 O8'
_chemical_formula_sum            'C48 H49 Li N8 O8'
_chemical_formula_weight         872.91
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.182(3)
_cell_length_b                   20.962(4)
_cell_length_c                   13.078(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.720(13)
_cell_angle_gamma                90
_cell_volume                     4157.4(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8273.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.3945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840.8884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1887
_diffrn_reflns_av_unetI/netI     0.2134
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23906
_diffrn_reflns_theta_full        26.4463
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.34
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3734
_reflns_number_total             8500
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.9806
_refine_diff_density_min         -0.9603
_refine_diff_density_rms         0.2312
_refine_ls_d_res_high            0.7979
_refine_ls_d_res_low             15.1652
_refine_ls_goodness_of_fit_ref   0.9833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      0.9833
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1746
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C018(H01a,H01b), C01C(H01e,H01f), C01E(H01h,H01i), C01F(H01j,H01k), C01I(H01p,
 H01q), C01J(H01r,H01s), C01M(H01z,H), C01N(H01,Ha)
2.b Aromatic/amide H refined with riding coordinates:
 N00F(H00F), C00T(H00T), C014(H014), C016(H016), C019(H019), C01A(H01c),
 C01B(H01d), C01D(H01g), C01G(H01l)
2.c Idealised Me refined as rotating group:
 C01H(H01m,H01n,H01o), C01K(H01t,H01u,H01v), C01L(H01w,H01x,H01y), C01O(H0aa,
 Hb,Hc), C01P(H1aa,Hd,He), C01Q(H2aa,Hf,Hg), C01R(H3aa,Hh,Hi), C01S(H4aa,Hj,Hk)
;
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_refinement_flags_posn
O7 O 0.22283(19) 0.44880(13) 0.6073(2) 0.0188(7) Uani 1.000000 .
O2 O 0.83656(19) 0.74269(13) 0.4619(2) 0.0220(7) Uani 1.000000 .
O1 O 0.49771(19) 0.73057(13) 0.2775(2) 0.0219(7) Uani 1.000000 .
O3 O 0.9632(2) 0.63438(14) 0.6436(2) 0.0266(8) Uani 1.000000 .
O8 O 0.2876(2) 0.64004(13) 0.3241(2) 0.0250(8) Uani 1.000000 .
O6 O 0.3225(2) 0.38642(13) 0.8182(2) 0.0234(8) Uani 1.000000 .
O4 O 0.8595(2) 0.47007(14) 0.9516(2) 0.0250(8) Uani 1.000000 .
O5 O 0.6357(2) 0.42635(14) 1.0500(2) 0.0276(8) Uani 1.000000 .
N4 N 0.6964(2) 0.56882(15) 0.7108(2) 0.0143(8) Uani 1.000000 .
N2 N 0.6111(2) 0.62533(15) 0.5406(2) 0.0151(8) Uani 1.000000 .
N3 N 0.7646(2) 0.64144(15) 0.5943(2) 0.0125(8) Uani 1.000000 .
N6 N 0.5462(2) 0.49706(15) 0.7459(3) 0.0169(8) Uani 1.000000 .
N8 N 0.4605(2) 0.55524(15) 0.5763(3) 0.0162(8) Uani 1.000000 .
N1 N 0.4725(2) 0.63451(16) 0.4433(2) 0.0159(8) Uani 1.000000 .
N7 N 0.4010(2) 0.47468(15) 0.6820(3) 0.0165(8) Uani 1.000000 .
H00F H 0.3554(2) 0.44948(15) 0.6894(3) 0.0198(10) Uiso 1.000000 R
N5 N 0.6797(2) 0.49668(16) 0.8539(3) 0.0180(8) Uani 1.000000 .
C1 C 0.5569(3) 0.65033(18) 0.4655(3) 0.0155(10) Uani 1.000000 .
C16 C 0.7269(3) 0.53376(19) 0.7914(3) 0.0157(10) Uani 1.000000 .
C7 C 0.6899(3) 0.70088(19) 0.4521(3) 0.0159(10) Uani 1.000000 .
C15 C 0.8222(3) 0.54093(19) 0.8076(3) 0.0159(10) Uani 1.000000 .
C27 C 0.2333(3) 0.49488(19) 0.5357(3) 0.0157(10) Uani 1.000000 .
C10 C 0.8484(3) 0.58285(18) 0.7308(3) 0.0139(10) Uani 1.000000 .
C24 C 0.4692(3) 0.46794(19) 0.7522(3) 0.0157(10) Uani 1.000000 .
C25 C 0.3951(3) 0.51604(19) 0.6013(3) 0.0152(10) Uani 1.000000 .
C31 C 0.3369(3) 0.57283(18) 0.4675(3) 0.0166(10) Uani 1.000000 .
C17 C 0.5959(3) 0.48130(19) 0.8333(3) 0.0190(10) Uani 1.000000 .
C9 C 0.7669(3) 0.59987(19) 0.6721(3) 0.0150(10) Uani 1.000000 .
C32 C 0.4292(3) 0.5905(2) 0.4938(3) 0.0166(10) Uani 1.000000 .
C29 C 0.1915(3) 0.56288(19) 0.3926(3) 0.0196(10) Uani 1.000000 .
H00T H 0.1476(3) 0.57573(19) 0.3426(3) 0.0236(12) Uiso 1.000000 R
C8 C 0.6922(3) 0.65380(19) 0.5367(3) 0.0160(10) Uani 1.000000 .
C30 C 0.2736(3) 0.5928(2) 0.3944(3) 0.0184(10) Uani 1.000000 .
C26 C 0.3166(3) 0.52438(19) 0.5365(3) 0.0169(10) Uani 1.000000 .
C2 C 0.6043(3) 0.69823(19) 0.4068(3) 0.0160(10) Uani 1.000000 .
C11 C 0.9382(3) 0.5971(2) 0.7227(3) 0.0201(10) Uani 1.000000 .
C18 C 0.5438(3) 0.44065(19) 0.8994(3) 0.0184(10) Uani 1.000000 .
C14 C 0.8835(3) 0.5126(2) 0.8765(3) 0.0189(10) Uani 1.000000 .
C19 C 0.5574(3) 0.4142(2) 0.9975(3) 0.0213(11) Uani 1.000000 .
C23 C 0.4638(3) 0.43052(19) 0.8442(3) 0.0179(10) Uani 1.000000 .
C3 C 0.5810(3) 0.73590(19) 0.3217(3) 0.0180(10) Uani 1.000000 .
C28 C 0.1714(3) 0.51476(19) 0.4615(3) 0.0198(10) Uani 1.000000 .
H014 H 0.1147(3) 0.49547(19) 0.4573(3) 0.0238(13) Uiso 1.000000 R
C22 C 0.3958(3) 0.39410(19) 0.8824(3) 0.0202(11) Uani 1.000000 .
C5 C 0.7292(3) 0.77911(19) 0.3312(3) 0.0195(11) Uani 1.000000 .
H016 H 0.7712(3) 0.80741(19) 0.3043(3) 0.0234(13) Uiso 1.000000 R
C6 C 0.7537(3) 0.7419(2) 0.4147(3) 0.0197(10) Uani 1.000000 .
C45 C 0.1429(3) 0.4115(2) 0.6020(3) 0.0212(11) Uani 1.000000 .
H01a H 0.1241(3) 0.4045(2) 0.5293(3) 0.0254(13) Uiso 1.000000 R
H01b H 0.1547(3) 0.3693(2) 0.6337(3) 0.0254(13) Uiso 1.000000 R
C12 C 0.9982(3) 0.5716(2) 0.7960(3) 0.0241(11) Uani 1.000000 .
H019 H 1.0586(3) 0.5831(2) 0.7948(3) 0.0289(13) Uiso 1.000000 R
C13 C 0.9709(3) 0.5298(2) 0.8707(3) 0.0238(11) Uani 1.000000 .
H01c H 1.0134(3) 0.5126(2) 0.9188(3) 0.0286(13) Uiso 1.000000 R
C21 C 0.4101(3) 0.3675(2) 0.9791(3) 0.0258(11) Uani 1.000000 .
H01d H 0.3656(3) 0.3420(2) 1.0073(3) 0.0309(14) Uiso 1.000000 R
C41 C 0.6468(3) 0.4000(2) 1.1509(3) 0.0255(11) Uani 1.000000 .
H01e H 0.5993(3) 0.4148(2) 1.1943(3) 0.0306(13) Uiso 1.000000 R
H01f H 0.6454(3) 0.3528(2) 1.1480(3) 0.0306(13) Uiso 1.000000 R
C4 C 0.6449(3) 0.7764(2) 0.2853(3) 0.0222(11) Uani 1.000000 .
H01g H 0.6307(3) 0.8027(2) 0.2277(3) 0.0266(13) Uiso 1.000000 R
C35 C 0.9039(3) 0.7812(2) 0.4165(4) 0.0270(12) Uani 1.000000 .
H01h H 0.8785(3) 0.8232(2) 0.3971(4) 0.0324(14) Uiso 1.000000 R
H01i H 0.9527(3) 0.7885(2) 0.4682(4) 0.0324(14) Uiso 1.000000 R
C43 C 0.2469(3) 0.3549(2) 0.8578(4) 0.0282(12) Uani 1.000000 .
H01j H 0.2075(3) 0.3400(2) 0.8002(4) 0.0338(14) Uiso 1.000000 R
H01k H 0.2666(3) 0.3171(2) 0.8982(4) 0.0338(14) Uiso 1.000000 R
C20 C 0.4890(3) 0.3780(2) 1.0352(3) 0.0276(12) Uani 1.000000 .
H01l H 0.4965(3) 0.3598(2) 1.1016(3) 0.0331(14) Uiso 1.000000 R
C46 C 0.0696(3) 0.4438(2) 0.6558(4) 0.0317(12) Uani 1.000000 .
H01m H 0.0520(13) 0.4828(7) 0.6186(12) 0.0475(19) Uiso 1.000000 GR
H01n H 0.0189(7) 0.4150(5) 0.6580(19) 0.0475(19) Uiso 1.000000 GR
H01o H 0.0901(7) 0.4549(12) 0.7257(8) 0.0475(19) Uiso 1.000000 GR
C33 C 0.4842(3) 0.7584(2) 0.1769(3) 0.0303(12) Uani 1.000000 .
H01p H 0.4882(3) 0.8055(2) 0.1814(3) 0.0363(15) Uiso 1.000000 R
H01q H 0.5301(3) 0.7431(2) 0.1315(3) 0.0363(15) Uiso 1.000000 R
C47 C 0.2915(3) 0.7032(2) 0.3675(4) 0.0301(12) Uani 1.000000 .
H01r H 0.2932(3) 0.7004(2) 0.4431(4) 0.0361(14) Uiso 1.000000 R
H01s H 0.3460(3) 0.7249(2) 0.3473(4) 0.0361(14) Uiso 1.000000 R
C42 C 0.7353(3) 0.4228(2) 1.1934(3) 0.0298(12) Uani 1.000000 .
H01t H 0.7815(4) 0.4086(11) 1.1488(12) 0.0447(18) Uiso 1.000000 GR
H01u H 0.7353(6) 0.4695(2) 1.1970(19) 0.0447(18) Uiso 1.000000 GR
H01v H 0.7466(8) 0.4052(10) 1.2622(9) 0.0447(18) Uiso 1.000000 GR
C36 C 0.9408(3) 0.7504(2) 0.3228(4) 0.0363(13) Uani 1.000000 .
H01w H 0.8946(6) 0.7483(13) 0.2679(8) 0.054(2) Uiso 1.000000 GR
H01x H 0.9903(13) 0.7758(8) 0.2999(14) 0.054(2) Uiso 1.000000 GR
H01y H 0.9612(18) 0.7072(6) 0.3399(7) 0.054(2) Uiso 1.000000 GR
C37 C 1.0594(3) 0.6413(2) 0.6350(4) 0.0356(13) Uani 1.000000 .
H01z H 1.0857(3) 0.6625(2) 0.6968(4) 0.0427(16) Uiso 1.000000 R
H H 1.0871(3) 0.5988(2) 0.6285(4) 0.0427(16) Uiso 1.000000 R
C39 C 0.8310(4) 0.4084(2) 0.9140(4) 0.0359(13) Uani 1.000000 .
H01 H 0.7881(4) 0.3900(2) 0.9604(4) 0.0431(16) Uiso 1.000000 R
Ha H 0.8013(4) 0.4132(2) 0.8453(4) 0.0431(16) Uiso 1.000000 R
C44 C 0.1973(3) 0.3991(2) 0.9241(4) 0.0373(14) Uani 1.000000 .
H0aa H 0.1832(17) 0.4384(6) 0.8864(9) 0.056(2) Uiso 1.000000 GR
Hb H 0.1426(10) 0.3785(6) 0.9435(19) 0.056(2) Uiso 1.000000 GR
Hc H 0.2336(8) 0.4092(11) 0.9859(11) 0.056(2) Uiso 1.000000 GR
C34 C 0.3950(3) 0.7391(3) 0.1348(4) 0.0427(15) Uani 1.000000 .
H1aa H 0.3892(8) 0.7500(14) 0.0619(7) 0.064(2) Uiso 1.000000 GR
Hd H 0.3875(8) 0.6930(3) 0.143(2) 0.064(2) Uiso 1.000000 GR
He H 0.3497(3) 0.7617(11) 0.1716(16) 0.064(2) Uiso 1.000000 GR
C38 C 1.0743(4) 0.6801(2) 0.5436(4) 0.0462(15) Uani 1.000000 .
H2aa H 1.049(2) 0.6584(8) 0.4827(5) 0.069(2) Uiso 1.000000 GR
Hf H 1.0462(19) 0.7218(7) 0.5505(12) 0.069(2) Uiso 1.000000 GR
Hg H 1.1378(4) 0.6858(13) 0.5367(15) 0.069(2) Uiso 1.000000 GR
C48 C 0.2128(3) 0.7410(2) 0.3306(5) 0.0449(15) Uani 1.000000 .
H3aa H 0.2109(12) 0.7434(13) 0.2557(5) 0.067(2) Uiso 1.000000 GR
Hh H 0.1591(4) 0.7204(9) 0.353(2) 0.067(2) Uiso 1.000000 GR
Hi H 0.2168(11) 0.7842(6) 0.359(2) 0.067(2) Uiso 1.000000 GR
C40 C 0.9073(5) 0.3651(3) 0.9077(7) 0.095(3) Uani 1.000000 .
H4aa H 0.9513(16) 0.3846(12) 0.865(3) 0.143(4) Uiso 1.000000 GR
Hj H 0.934(2) 0.358(2) 0.9765(7) 0.143(4) Uiso 1.000000 GR
Hk H 0.8877(8) 0.3244(10) 0.877(4) 0.143(4) Uiso 1.000000 GR
Li1T Li 0.5810(5) 0.5589(3) 0.6406(5) 0.0223(17) Uani 1.000000 .


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
O7 C27 1.360(5) . ?
O7 C45 1.443(5) . ?
O2 C6 1.375(5) . ?
O2 C35 1.451(5) . ?
O1 C3 1.371(5) . ?
O1 C33 1.444(5) . ?
O3 C11 1.364(5) . ?
O3 C37 1.477(5) . ?
O8 C30 1.374(5) . ?
O8 C47 1.441(5) . ?
O6 C22 1.370(5) . ?
O6 C43 1.441(5) . ?
O4 C14 1.387(5) . ?
O4 C39 1.442(5) . ?
O5 C19 1.367(5) . ?
O5 C41 1.433(5) . ?
N4 C16 1.349(5) . ?
N4 C9 1.369(5) . ?
N4 Li1T 1.950(8) . ?
N2 C1 1.357(5) . ?
N2 C8 1.371(5) . ?
N2 Li1T 1.978(8) . ?
N3 C9 1.339(5) . ?
N3 C8 1.328(5) . ?
N6 C24 1.325(5) . ?
N6 C17 1.379(5) . ?
N6 Li1T 1.982(8) . ?
N8 C25 1.342(5) . ?
N8 C32 1.374(5) . ?
N8 Li1T 1.978(8) . ?
N1 C1 1.343(5) . ?
N1 C32 1.327(5) . ?
N7 H00F 0.8800 . ?
N7 C24 1.357(5) . ?
N7 C25 1.366(5) . ?
N5 C16 1.357(5) . ?
N5 C17 1.327(5) . ?
C1 C2 1.472(6) . ?
C16 C15 1.459(6) . ?
C7 C8 1.481(6) . ?
C7 C2 1.404(6) . ?
C7 C6 1.402(6) . ?
C15 C10 1.406(5) . ?
C15 C14 1.398(6) . ?
C27 C26 1.408(6) . ?
C27 C28 1.383(6) . ?
C10 C9 1.469(6) . ?
C10 C11 1.404(6) . ?
C24 C23 1.442(6) . ?
C25 C26 1.439(6) . ?
C31 C32 1.474(6) . ?
C31 C30 1.388(6) . ?
C31 C26 1.403(5) . ?
C17 C18 1.471(6) . ?
C29 H00T 0.9500 . ?
C29 C30 1.394(6) . ?
C29 C28 1.395(6) . ?
C2 C3 1.396(6) . ?
C11 C12 1.397(6) . ?
C18 C19 1.404(6) . ?
C18 C23 1.399(6) . ?
C14 C13 1.380(6) . ?
C19 C20 1.395(6) . ?
C23 C22 1.396(6) . ?
C3 C4 1.390(6) . ?
C28 H014 0.9500 . ?
C22 C21 1.390(6) . ?
C5 H016 0.9500 . ?
C5 C6 1.378(6) . ?
C5 C4 1.388(6) . ?
C45 H01a 0.9900 . ?
C45 H01b 0.9900 . ?
C45 C46 1.506(6) . ?
C12 H019 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H01c 0.9500 . ?
C21 H01d 0.9500 . ?
C21 C20 1.392(6) . ?
C41 H01e 0.9900 . ?
C41 H01f 0.9900 . ?
C41 C42 1.507(6) . ?
C4 H01g 0.9500 . ?
C35 H01h 0.9900 . ?
C35 H01i 0.9900 . ?
C35 C36 1.515(6) . ?
C43 H01j 0.9900 . ?
C43 H01k 0.9900 . ?
C43 C44 1.496(6) . ?
C20 H01l 0.9500 . ?
C46 H01m 0.9800 . ?
C46 H01n 0.9800 . ?
C46 H01o 0.9800 . ?
C33 H01p 0.9900 . ?
C33 H01q 0.9900 . ?
C33 C34 1.494(7) . ?
C47 H01r 0.9900 . ?
C47 H01s 0.9900 . ?
C47 C48 1.495(6) . ?
C42 H01t 0.9800 . ?
C42 H01u 0.9800 . ?
C42 H01v 0.9800 . ?
C36 H01w 0.9800 . ?
C36 H01x 0.9800 . ?
C36 H01y 0.9800 . ?
C37 H01z 0.9900 . ?
C37 H 0.9900 . ?
C37 C38 1.472(7) . ?
C39 H01 0.9900 . ?
C39 Ha 0.9900 . ?
C39 C40 1.477(7) . ?
C44 H0aa 0.9800 . ?
C44 Hb 0.9800 . ?
C44 Hc 0.9800 . ?
C34 H1aa 0.9800 . ?
C34 Hd 0.9800 . ?
C34 He 0.9800 . ?
C38 H2aa 0.9800 . ?
C38 Hf 0.9800 . ?
C38 Hg 0.9800 . ?
C48 H3aa 0.9800 . ?
C48 Hh 0.9800 . ?
C48 Hi 0.9800 . ?
C40 H4aa 0.9800 . ?
C40 Hj 0.9800 . ?
C40 Hk 0.9800 . ?

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
C45 O7 C27 118.5(3) . . ?
C35 O2 C6 118.1(3) . . ?
C33 O1 C3 116.1(3) . . ?
C37 O3 C11 115.2(3) . . ?
C47 O8 C30 113.9(3) . . ?
C43 O6 C22 118.1(3) . . ?
C39 O4 C14 114.8(3) . . ?
C41 O5 C19 116.9(3) . . ?
C9 N4 C16 107.6(3) . . ?
Li1T N4 C16 125.2(4) . . ?
Li1T N4 C9 125.2(3) . . ?
C8 N2 C1 108.6(3) . . ?
Li1T N2 C1 126.9(4) . . ?
Li1T N2 C8 124.5(4) . . ?
C8 N3 C9 123.3(4) . . ?
C17 N6 C24 106.8(3) . . ?
Li1T N6 C24 127.6(4) . . ?
Li1T N6 C17 125.4(4) . . ?
C32 N8 C25 106.7(4) . . ?
Li1T N8 C25 126.9(3) . . ?
Li1T N8 C32 126.3(4) . . ?
C32 N1 C1 123.7(4) . . ?
C24 N7 H00F 116.2(2) . . ?
C25 N7 H00F 116.2(2) . . ?
C25 N7 C24 127.5(4) . . ?
C17 N5 C16 123.1(4) . . ?
N1 C1 N2 126.9(4) . . ?
C2 C1 N2 110.3(4) . . ?
C2 C1 N1 122.8(4) . . ?
N5 C16 N4 127.7(4) . . ?
C15 C16 N4 111.0(4) . . ?
C15 C16 N5 121.3(4) . . ?
C2 C7 C8 106.1(4) . . ?
C6 C7 C8 132.7(4) . . ?
C6 C7 C2 121.2(4) . . ?
C10 C15 C16 105.9(4) . . ?
C14 C15 C16 132.4(4) . . ?
C14 C15 C10 121.6(4) . . ?
C26 C27 O7 116.2(4) . . ?
C28 C27 O7 126.8(4) . . ?
C28 C27 C26 117.0(4) . . ?
C9 C10 C15 105.3(4) . . ?
C11 C10 C15 119.8(4) . . ?
C11 C10 C9 134.9(4) . . ?
N7 C24 N6 123.9(4) . . ?
C23 C24 N6 112.8(4) . . ?
C23 C24 N7 123.3(4) . . ?
N7 C25 N8 123.6(4) . . ?
C26 C25 N8 112.6(3) . . ?
C26 C25 N7 123.7(4) . . ?
C30 C31 C32 134.8(4) . . ?
C26 C31 C32 105.5(4) . . ?
C26 C31 C30 119.7(4) . . ?
N5 C17 N6 126.3(4) . . ?
C18 C17 N6 109.7(4) . . ?
C18 C17 N5 123.9(4) . . ?
N3 C9 N4 126.7(4) . . ?
C10 C9 N4 110.2(3) . . ?
C10 C9 N3 123.1(4) . . ?
N1 C32 N8 127.1(4) . . ?
C31 C32 N8 109.8(4) . . ?
C31 C32 N1 123.1(4) . . ?
C30 C29 H00T 118.8(3) . . ?
C28 C29 H00T 118.8(3) . . ?
C28 C29 C30 122.4(4) . . ?
N3 C8 N2 127.9(4) . . ?
C7 C8 N2 109.2(4) . . ?
C7 C8 N3 122.9(4) . . ?
C31 C30 O8 123.6(4) . . ?
C29 C30 O8 118.6(4) . . ?
C29 C30 C31 117.8(4) . . ?
C25 C26 C27 132.0(4) . . ?
C31 C26 C27 122.5(4) . . ?
C31 C26 C25 105.4(4) . . ?
C7 C2 C1 105.8(4) . . ?
C3 C2 C1 133.7(4) . . ?
C3 C2 C7 120.5(4) . . ?
C10 C11 O3 119.1(4) . . ?
C12 C11 O3 122.9(4) . . ?
C12 C11 C10 118.0(4) . . ?
C19 C18 C17 134.9(4) . . ?
C23 C18 C17 105.2(4) . . ?
C23 C18 C19 119.8(4) . . ?
C15 C14 O4 122.7(4) . . ?
C13 C14 O4 119.5(4) . . ?
C13 C14 C15 117.8(4) . . ?
C18 C19 O5 118.1(4) . . ?
C20 C19 O5 124.6(4) . . ?
C20 C19 C18 117.3(4) . . ?
C18 C23 C24 105.4(4) . . ?
C22 C23 C24 131.9(4) . . ?
C22 C23 C18 122.5(4) . . ?
C2 C3 O1 118.9(4) . . ?
C4 C3 O1 123.4(4) . . ?
C4 C3 C2 117.7(4) . . ?
C29 C28 C27 120.6(4) . . ?
H014 C28 C27 119.7(2) . . ?
H014 C28 C29 119.7(3) . . ?
C23 C22 O6 116.0(4) . . ?
C21 C22 O6 126.7(4) . . ?
C21 C22 C23 117.3(4) . . ?
C6 C5 H016 119.1(3) . . ?
C4 C5 H016 119.1(3) . . ?
C4 C5 C6 121.9(4) . . ?
C7 C6 O2 118.9(4) . . ?
C5 C6 O2 123.8(4) . . ?
C5 C6 C7 117.3(4) . . ?
H01a C45 O7 109.2(2) . . ?
H01b C45 O7 109.2(2) . . ?
H01b C45 H01a 107.9 . . ?
C46 C45 O7 111.8(3) . . ?
C46 C45 H01a 109.2(3) . . ?
C46 C45 H01b 109.2(3) . . ?
H019 C12 C11 119.4(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H019 119.4(3) . . ?
C12 C13 C14 121.5(4) . . ?
H01c C13 C14 119.2(3) . . ?
H01c C13 C12 119.2(3) . . ?
H01d C21 C22 119.7(3) . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H01d 119.7(3) . . ?
H01e C41 O5 110.5(2) . . ?
H01f C41 O5 110.5(2) . . ?
H01f C41 H01e 108.6 . . ?
C42 C41 O5 106.4(4) . . ?
C42 C41 H01e 110.5(3) . . ?
C42 C41 H01f 110.5(2) . . ?
C5 C4 C3 121.4(4) . . ?
H01g C4 C3 119.3(3) . . ?
H01g C4 C5 119.3(3) . . ?
H01h C35 O2 109.0(2) . . ?
H01i C35 O2 109.0(2) . . ?
H01i C35 H01h 107.8 . . ?
C36 C35 O2 112.9(3) . . ?
C36 C35 H01h 109.0(3) . . ?
C36 C35 H01i 109.0(3) . . ?
H01j C43 O6 109.5(2) . . ?
H01k C43 O6 109.5(2) . . ?
H01k C43 H01j 108.1 . . ?
C44 C43 O6 110.8(4) . . ?
C44 C43 H01j 109.5(3) . . ?
C44 C43 H01k 109.5(3) . . ?
C21 C20 C19 122.4(4) . . ?
H01l C20 C19 118.8(3) . . ?
H01l C20 C21 118.8(3) . . ?
H01m C46 C45 109.5 . . ?
H01n C46 C45 109.5 . . ?
H01n C46 H01m 109.5 . . ?
H01o C46 C45 109.5 . . ?
H01o C46 H01m 109.5 . . ?
H01o C46 H01n 109.5 . . ?
H01p C33 O1 110.0(2) . . ?
H01q C33 O1 110.0(2) . . ?
H01q C33 H01p 108.4 . . ?
C34 C33 O1 108.2(4) . . ?
C34 C33 H01p 110.0(3) . . ?
C34 C33 H01q 110.0(3) . . ?
H01r C47 O8 109.6(2) . . ?
H01s C47 O8 109.6(2) . . ?
H01s C47 H01r 108.2 . . ?
C48 C47 O8 110.1(4) . . ?
C48 C47 H01r 109.6(3) . . ?
C48 C47 H01s 109.6(3) . . ?
H01t C42 C41 109.5 . . ?
H01u C42 C41 109.5 . . ?
H01u C42 H01t 109.5 . . ?
H01v C42 C41 109.5 . . ?
H01v C42 H01t 109.5 . . ?
H01v C42 H01u 109.5 . . ?
H01w C36 C35 109.5 . . ?
H01x C36 C35 109.5 . . ?
H01x C36 H01w 109.5 . . ?
H01y C36 C35 109.5 . . ?
H01y C36 H01w 109.5 . . ?
H01y C36 H01x 109.5 . . ?
H01z C37 O3 110.1(2) . . ?
H C37 O3 110.1(2) . . ?
H C37 H01z 108.4 . . ?
C38 C37 O3 107.9(4) . . ?
C38 C37 H01z 110.1(3) . . ?
C38 C37 H 110.1(3) . . ?
H01 C39 O4 109.6(2) . . ?
Ha C39 O4 109.6(2) . . ?
Ha C39 H01 108.1 . . ?
C40 C39 O4 110.2(5) . . ?
C40 C39 H01 109.6(4) . . ?
C40 C39 Ha 109.6(4) . . ?
H0aa C44 C43 109.5 . . ?
Hb C44 C43 109.5 . . ?
Hb C44 H0aa 109.5 . . ?
Hc C44 C43 109.5 . . ?
Hc C44 H0aa 109.5 . . ?
Hc C44 Hb 109.5 . . ?
H1aa C34 C33 109.5 . . ?
Hd C34 C33 109.5 . . ?
Hd C34 H1aa 109.5 . . ?
He C34 C33 109.5 . . ?
He C34 H1aa 109.5 . . ?
He C34 Hd 109.5 . . ?
H2aa C38 C37 109.5 . . ?
Hf C38 C37 109.5 . . ?
Hf C38 H2aa 109.5 . . ?
Hg C38 C37 109.5 . . ?
Hg C38 H2aa 109.5 . . ?
Hg C38 Hf 109.5 . . ?
H3aa C48 C47 109.5 . . ?
Hh C48 C47 109.5 . . ?
Hh C48 H3aa 109.5 . . ?
Hi C48 C47 109.5 . . ?
Hi C48 H3aa 109.5 . . ?
Hi C48 Hh 109.5 . . ?
H4aa C40 C39 109.5 . . ?
Hj C40 C39 109.5 . . ?
Hj C40 H4aa 109.5 . . ?
Hk C40 C39 109.5 . . ?
Hk C40 H4aa 109.5 . . ?
Hk C40 Hj 109.5 . . ?
N2 Li1T N4 90.3(3) . . ?
N6 Li1T N4 90.3(3) . . ?
N6 Li1T N2 175.9(4) . . ?
N8 Li1T N4 175.0(4) . . ?
N8 Li1T N2 89.1(3) . . ?
N8 Li1T N6 89.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zw80_a
_database_code_depnum_ccdc_archive 'CCDC 1996285'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C54 H54 Fe N8 O8'
_chemical_formula_weight         998.90

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.508(3)
_cell_length_b                   24.769(4)
_cell_length_c                   9.0646(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.690(9)
_cell_angle_gamma                90
_cell_volume                     4517.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1463
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      22.86

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.404
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8918
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.304
_diffrn_reflns_theta_max         24.289
_diffrn_reflns_theta_full        24.289
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3649
_reflns_number_gt                2546
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0647P)²+3.9309P] 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         3649
_refine_ls_number_parameters     323
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.038
_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
C27 C 0.5380(5) 0.0436(4) 0.1797(13) 0.051(3) Uiso 0.5 1 d D . P A 1
C26 C 0.5386(5) 0.1003(4) 0.1808(14) 0.053(3) Uiso 0.5 1 d D . P A 1
C25 C 0.5000 0.1292(5) 0.2500 0.055(5) Uiso 0.5 2 d DS . P A 1
C28 C 0.5000 0.0149(5) 0.2500 0.063(5) Uiso 0.5 2 d DS . P A 1
C25B C 0.5192(6) 0.1216(4) 0.2035(15) 0.058(3) Uiso 0.5 1 d D . P B 2
C26B C 0.5352(6) 0.0724(4) 0.1490(15) 0.062(3) Uiso 0.5 1 d D . P B 2
C27B C 0.5147(8) 0.0237(4) 0.1959(18) 0.084(4) Uiso 0.5 1 d D . P B 2
Fe1 Fe 0.5000 0.43769(3) 0.7500 0.0161(2) Uani 1 2 d S T P . .
O1 O 0.29669(12) 0.51160(10) 0.1403(3) 0.0261(7) Uani 1 1 d . . . . .
O2 O 0.44703(13) 0.66424(10) 0.5653(3) 0.0282(7) Uani 1 1 d . . . . .
O3 O 0.25266(13) 0.36399(11) 0.2200(3) 0.0294(7) Uani 1 1 d . . . . .
O4 O 0.40823(13) 0.21360(10) 0.6412(3) 0.0345(8) Uani 1 1 d . . . . .
N2 N 0.45030(13) 0.49216(12) 0.6045(3) 0.0151(7) Uani 1 1 d . . . . .
N1 N 0.5000 0.57191(16) 0.7500 0.0169(10) Uani 1 2 d S T P . .
N4 N 0.44781(14) 0.38321(12) 0.6111(3) 0.0169(7) Uani 1 1 d . . . . .
N5 N 0.5000 0.30277(16) 0.7500 0.0182(10) Uani 1 2 d S T P . .
N3 N 0.37186(14) 0.43747(12) 0.4011(3) 0.0174(7) Uani 1 1 d . . . . .
C12 C 0.45899(17) 0.54660(14) 0.6239(4) 0.0163(8) Uani 1 1 d . . . . .
C11 C 0.40003(17) 0.48425(14) 0.4599(4) 0.0167(9) Uani 1 1 d . . . . .
C16 C 0.35752(18) 0.34041(15) 0.4260(4) 0.0196(9) Uani 1 1 d . . . . .
C13 C 0.39217(17) 0.39132(15) 0.4752(4) 0.0192(9) Uani 1 1 d . . . . .
C14 C 0.45179(18) 0.32902(15) 0.6411(4) 0.0192(9) Uani 1 1 d . . . . .
C8 C 0.41517(17) 0.57489(14) 0.4890(4) 0.0182(9) Uani 1 1 d . . . . .
C15 C 0.39483(18) 0.30119(14) 0.5303(4) 0.0207(9) Uani 1 1 d . . . . .
C7 C 0.37748(17) 0.53561(14) 0.3838(4) 0.0177(9) Uani 1 1 d . . . . .
C3 C 0.40553(18) 0.63011(15) 0.4571(5) 0.0212(9) Uani 1 1 d . . . . .
C20 C 0.37201(19) 0.24779(15) 0.5252(5) 0.0256(9) Uani 1 1 d . . . . .
C10 C 0.24312(18) 0.52495(17) -0.0033(5) 0.0282(10) Uani 1 1 d . . . . .
H10A H 0.2388 0.4966 -0.0832 0.034 Uiso 1 1 calc R U . . .
H10B H 0.2528 0.5596 -0.0453 0.034 Uiso 1 1 calc R U . . .
C4 C 0.35474(18) 0.64447(15) 0.3206(5) 0.0244(9) Uani 1 1 d . . . . .
H4 H 0.3452 0.6816 0.2975 0.029 Uiso 1 1 calc R U . . .
C17 C 0.29592(19) 0.32699(16) 0.3137(5) 0.0251(9) Uani 1 1 d . . . . .
C19 C 0.3123(2) 0.23495(16) 0.4087(5) 0.0313(11) Uani 1 1 d . . . . .
H19 H 0.2964 0.1988 0.3985 0.038 Uiso 1 1 calc R U . . .
C5 C 0.31739(18) 0.60592(15) 0.2164(5) 0.0233(9) Uani 1 1 d . . . . .
H5 H 0.2829 0.6175 0.1234 0.028 Uiso 1 1 calc R U . . .
C6 C 0.32841(18) 0.55120(15) 0.2426(5) 0.0203(9) Uani 1 1 d . . . . .
C2 C 0.4409(2) 0.72151(16) 0.5386(5) 0.0340(11) Uani 1 1 d . . . . .
H2A H 0.4288 0.7290 0.4245 0.041 Uiso 1 1 calc R U . . .
H2B H 0.4840 0.7392 0.5953 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2757(2) 0.27398(16) 0.3075(5) 0.0320(11) Uani 1 1 d . . . . .
H18 H 0.2345 0.2640 0.2296 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2704(2) 0.38299(18) 0.0917(5) 0.0353(11) Uani 1 1 d . . . . .
H23A H 0.3068 0.3607 0.0813 0.042 Uiso 1 1 calc R U . . .
H23B H 0.2860 0.4208 0.1108 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3888(2) 0.74413(17) 0.5948(5) 0.0398(12) Uani 1 1 d . . . . .
H1A H 0.3455 0.7287 0.5328 0.060 Uiso 1 1 calc R U . . .
H1B H 0.3872 0.7835 0.5821 0.060 Uiso 1 1 calc R U . . .
H1C H 0.3996 0.7351 0.7063 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3801(2) 0.16215(16) 0.6491(5) 0.0369(11) Uani 1 1 d . . . . .
H21A H 0.3820 0.1388 0.5622 0.044 Uiso 1 1 calc R U . . .
H21B H 0.3330 0.1661 0.6397 0.044 Uiso 1 1 calc R U . . .
C9 C 0.17948(19) 0.52960(19) 0.0276(5) 0.0396(12) Uani 1 1 d . . . . .
H9A H 0.1717 0.4962 0.0764 0.059 Uiso 1 1 calc R U . . .
H9B H 0.1427 0.5356 -0.0721 0.059 Uiso 1 1 calc R U . . .
H9C H 0.1824 0.5600 0.0989 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4197(2) 0.13781(17) 0.8049(5) 0.0428(12) Uani 1 1 d . . . . .
H22A H 0.4660 0.1337 0.8124 0.064 Uiso 1 1 calc R U . . .
H22B H 0.4013 0.1024 0.8146 0.064 Uiso 1 1 calc R U . . .
H22C H 0.4177 0.1614 0.8898 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2106(2) 0.3796(2) -0.0562(5) 0.0486(14) Uani 1 1 d . . . . .
H24A H 0.1998 0.3416 -0.0837 0.073 Uiso 1 1 calc R U . . .
H24B H 0.2199 0.3977 -0.1422 0.073 Uiso 1 1 calc R U . . .
H24C H 0.1728 0.3972 -0.0394 0.073 Uiso 1 1 calc R U . . .


_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
C27 C28 1.394(7) . ?
C27 C26 1.404(8) . ?
C26 C25 1.402(7) . ?
C25 C26 1.402(7) 2_655 ?
C28 C27 1.394(7) 2_655 ?
C25B C25B 1.37(3) 2_655 ?
C25B C26B 1.403(8) . ?
C26B C27B 1.401(8) . ?
C27B C27B 1.34(3) 2_655 ?
Fe1 N4 1.915(3) . ?
Fe1 N4 1.915(3) 2_656 ?
Fe1 N2 1.925(3) . ?
Fe1 N2 1.925(3) 2_656 ?
O1 C6 1.356(4) . ?
O1 C10 1.439(4) . ?
O2 C3 1.362(4) . ?
O2 C2 1.437(5) . ?
O3 C17 1.367(4) . ?
O3 C23 1.426(5) . ?
O4 C20 1.360(5) . ?
O4 C21 1.423(5) . ?
N2 C12 1.364(5) . ?
N2 C11 1.387(4) . ?
N1 C12 1.329(4) . ?
N1 C12 1.329(4) 2_656 ?
N4 C14 1.366(5) . ?
N4 C13 1.396(4) . ?
N5 C14 1.322(4) . ?
N5 C14 1.323(4) 2_656 ?
N3 C13 1.319(4) . ?
N3 C11 1.329(4) . ?
C12 C8 1.435(5) . ?
C11 C7 1.447(5) . ?
C16 C15 1.395(5) . ?
C16 C17 1.396(5) . ?
C16 C13 1.452(5) . ?
C14 C15 1.454(5) . ?
C8 C3 1.398(5) . ?
C8 C7 1.402(5) . ?
C15 C20 1.406(5) . ?
C7 C6 1.395(5) . ?
C3 C4 1.377(5) . ?
C20 C19 1.381(5) . ?
C10 C9 1.496(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C17 C18 1.378(5) . ?
C19 C18 1.373(5) . ?
C19 H19 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C2 C1 1.493(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C18 H18 0.9500 . ?
C23 C24 1.497(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 C22 1.494(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C28 C27 C26 120.8(6) . . ?
C25 C26 C27 120.6(6) . . ?
C26 C25 C26 118.5(9) 2_655 . ?
C27 C28 C27 118.8(9) . 2_655 ?
C25B C25B C26B 119.4(6) 2_655 . ?
C27B C26B C25B 120.0(8) . . ?
C27B C27B C26B 120.1(7) 2_655 . ?
N4 Fe1 N4 90.41(17) . 2_656 ?
N4 Fe1 N2 89.35(12) . . ?
N4 Fe1 N2 177.24(12) 2_656 . ?
N4 Fe1 N2 177.24(12) . 2_656 ?
N4 Fe1 N2 89.35(12) 2_656 2_656 ?
N2 Fe1 N2 91.02(17) . 2_656 ?
C6 O1 C10 120.0(3) . . ?
C3 O2 C2 119.5(3) . . ?
C17 O3 C23 114.1(3) . . ?
C20 O4 C21 117.3(3) . . ?
C12 N2 C11 106.7(3) . . ?
C12 N2 Fe1 125.9(2) . . ?
C11 N2 Fe1 127.4(2) . . ?
C12 N1 C12 123.7(4) . 2_656 ?
C14 N4 C13 106.9(3) . . ?
C14 N4 Fe1 125.5(2) . . ?
C13 N4 Fe1 126.8(2) . . ?
C14 N5 C14 121.1(4) . 2_656 ?
C13 N3 C11 122.0(3) . . ?
N1 C12 N2 126.6(4) . . ?
N1 C12 C8 122.6(3) . . ?
N2 C12 C8 110.7(3) . . ?
N3 C11 N2 126.5(3) . . ?
N3 C11 C7 123.2(3) . . ?
N2 C11 C7 110.1(3) . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 C13 106.7(3) . . ?
C17 C16 C13 133.0(4) . . ?
N3 C13 N4 126.9(3) . . ?
N3 C13 C16 123.7(3) . . ?
N4 C13 C16 109.4(3) . . ?
N5 C14 N4 127.5(3) . . ?
N5 C14 C15 121.9(3) . . ?
N4 C14 C15 110.5(3) . . ?
C3 C8 C7 122.0(3) . . ?
C3 C8 C12 131.2(4) . . ?
C7 C8 C12 106.8(3) . . ?
C16 C15 C20 121.5(3) . . ?
C16 C15 C14 106.3(3) . . ?
C20 C15 C14 131.9(4) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 C11 134.3(3) . . ?
C8 C7 C11 105.7(3) . . ?
O2 C3 C4 126.7(3) . . ?
O2 C3 C8 116.5(3) . . ?
C4 C3 C8 116.8(4) . . ?
O4 C20 C19 124.9(3) . . ?
O4 C20 C15 117.5(3) . . ?
C19 C20 C15 117.5(4) . . ?
O1 C10 C9 109.9(3) . . ?
O1 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O1 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
O3 C17 C18 118.5(3) . . ?
O3 C17 C16 123.8(3) . . ?
C18 C17 C16 117.4(4) . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C6 C5 C4 122.5(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O1 C6 C5 125.3(3) . . ?
O1 C6 C7 117.5(3) . . ?
C5 C6 C7 117.2(4) . . ?
O2 C2 C1 110.4(4) . . ?
O2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C19 C18 C17 123.1(4) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
O3 C23 C24 108.5(3) . . ?
O3 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O3 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C21 C22 107.4(3) . . ?
O4 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O4 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_cch39
_database_code_depnum_ccdc_archive 'CCDC 1996289'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C48 H50 N8 O8'
_chemical_formula_weight         866.96

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1518(16)
_cell_length_b                   20.927(2)
_cell_length_c                   13.0887(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.599(7)
_cell_angle_gamma                90
_cell_volume                     4146.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1095
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      2.32

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex 2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14504
_diffrn_reflns_av_unetI/netI     0.2178
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_full        24.407
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6818
_reflns_number_gt                2889
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0324P)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         6818
_refine_ls_number_parameters     578
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.004
_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
C35 C 0.8371(7) 0.5913(3) 0.9104(9) 0.033(8) Uiso 0.5 1 d D . P A 1
H35A H 0.8044 0.6156 0.9615 0.040 Uiso 0.5 1 calc R U P A 1
H35B H 0.7985 0.5870 0.8477 0.040 Uiso 0.5 1 calc R U P A 1
C36 C 0.9176(7) 0.6260(4) 0.8868(8) 0.038(3) Uiso 0.5 1 d D . P A 1
H36A H 0.9562 0.6294 0.9486 0.057 Uiso 0.5 1 calc R U P A 1
H36B H 0.9020 0.6689 0.8619 0.057 Uiso 0.5 1 calc R U P A 1
H36C H 0.9484 0.6029 0.8339 0.057 Uiso 0.5 1 calc R U P A 1
C35B C 0.8263(8) 0.5890(3) 0.9145(10) 0.035(8) Uiso 0.5 1 d D . P A 2
H35C H 0.7745 0.6014 0.9535 0.041 Uiso 0.5 1 calc R U P A 2
H35D H 0.8069 0.5854 0.8415 0.041 Uiso 0.5 1 calc R U P A 2
C36B C 0.8948(9) 0.6381(4) 0.9267(10) 0.070(4) Uiso 0.5 1 d D . P A 2
H36D H 0.9217 0.6362 0.9961 0.105 Uiso 0.5 1 calc R U P A 2
H36E H 0.8683 0.6804 0.9149 0.105 Uiso 0.5 1 calc R U P A 2
H36F H 0.9403 0.6307 0.8771 0.105 Uiso 0.5 1 calc R U P A 2
C1 C 0.4311(3) 0.41002(19) 0.4943(3) 0.0160(10) Uani 1 1 d . . . . .
C2 C 0.3974(3) 0.48414(19) 0.6036(3) 0.0178(11) Uani 1 1 d . . . . .
C3 C 0.4654(3) 0.5314(2) 0.7480(3) 0.0197(11) Uani 1 1 d . . . . .
C4 C 0.5978(3) 0.51700(19) 0.8333(3) 0.0177(11) Uani 1 1 d . . . . .
C5 C 0.7267(3) 0.46524(19) 0.7882(3) 0.0154(10) Uani 1 1 d . . . . .
C6 C 0.7671(3) 0.40050(18) 0.6688(3) 0.0141(10) Uani 1 1 d . . . . .
C7 C 0.6956(3) 0.34556(18) 0.5334(3) 0.0164(11) Uani 1 1 d . . . . .
C8 C 0.5559(3) 0.34914(19) 0.4605(3) 0.0165(10) Uani 1 1 d . . . . .
C9 C 0.3388(3) 0.42714(18) 0.4673(3) 0.0158(10) Uani 1 1 d . . . . .
C10 C 0.2761(3) 0.40679(19) 0.3938(3) 0.0206(11) Uani 1 1 d . . . . .
C11 C 0.1936(3) 0.43552(19) 0.3909(3) 0.0213(11) Uani 1 1 d . . . . .
H11 H 0.1502 0.4225 0.3405 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1731(3) 0.48307(19) 0.4603(3) 0.0211(11) Uani 1 1 d . . . . .
H12 H 0.1158 0.5016 0.4566 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2338(3) 0.50375(19) 0.5341(3) 0.0182(11) Uani 1 1 d . . . . .
C14 C 0.3182(3) 0.47524(18) 0.5373(3) 0.0164(11) Uani 1 1 d . . . . .
C15 C 0.2931(3) 0.29605(19) 0.3653(3) 0.0271(12) Uani 1 1 d . . . . .
H15A H 0.2943 0.2983 0.4409 0.033 Uiso 1 1 calc R U . . .
H15B H 0.3470 0.2733 0.3451 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2117(3) 0.2600(2) 0.3262(4) 0.0488(15) Uani 1 1 d . . . . .
H16A H 0.1587 0.2838 0.3434 0.073 Uiso 1 1 calc R U . . .
H16B H 0.2107 0.2177 0.3582 0.073 Uiso 1 1 calc R U . . .
H16C H 0.2130 0.2552 0.2519 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1391(3) 0.5849(2) 0.5987(3) 0.0264(12) Uani 1 1 d . . . . .
H17A H 0.1199 0.5903 0.5259 0.032 Uiso 1 1 calc R U . . .
H17B H 0.1486 0.6280 0.6285 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0682(3) 0.5517(2) 0.6537(3) 0.0391(14) Uani 1 1 d . . . . .
H18A H 0.0515 0.5123 0.6172 0.059 Uiso 1 1 calc R U . . .
H18B H 0.0166 0.5797 0.6566 0.059 Uiso 1 1 calc R U . . .
H18C H 0.0900 0.5412 0.7233 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4640(3) 0.5682(2) 0.8422(3) 0.0227(11) Uani 1 1 d . . . . .
C20 C 0.3972(3) 0.6063(2) 0.8822(3) 0.0278(12) Uani 1 1 d . . . . .
C21 C 0.4140(3) 0.6309(2) 0.9776(3) 0.0334(13) Uani 1 1 d . . . . .
H21 H 0.3702 0.6569 1.0067 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4928(3) 0.6197(2) 1.0344(3) 0.0315(13) Uani 1 1 d . . . . .
H22 H 0.5009 0.6380 1.1006 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5594(3) 0.5826(2) 0.9960(3) 0.0241(11) Uani 1 1 d . . . . .
C24 C 0.5443(3) 0.5570(2) 0.8977(3) 0.0229(11) Uani 1 1 d . . . . .
C25 C 0.2498(3) 0.6480(2) 0.8599(4) 0.0405(14) Uani 1 1 d . . . . .
H25A H 0.2103 0.6641 0.8032 0.049 Uiso 1 1 calc R U . . .
H25B H 0.2699 0.6850 0.9019 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2003(3) 0.6030(2) 0.9236(4) 0.0477(16) Uani 1 1 d . . . . .
H26A H 0.1853 0.5646 0.8838 0.072 Uiso 1 1 calc R U . . .
H26B H 0.1460 0.6236 0.9448 0.072 Uiso 1 1 calc R U . . .
H26C H 0.2370 0.5912 0.9843 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6516(3) 0.5964(2) 1.1468(3) 0.0294(12) Uani 1 1 d . . . . .
H27A H 0.6027 0.5848 1.1909 0.035 Uiso 1 1 calc R U . . .
H27B H 0.6544 0.6435 1.1418 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7383(3) 0.5703(2) 1.1917(3) 0.0339(13) Uani 1 1 d . . . . .
H28A H 0.7333 0.5240 1.2012 0.051 Uiso 1 1 calc R U . . .
H28B H 0.7522 0.5907 1.2579 0.051 Uiso 1 1 calc R U . . .
H28C H 0.7856 0.5794 1.1451 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8221(3) 0.45863(19) 0.8056(3) 0.0153(10) Uani 1 1 d . . . . .
C30 C 0.8822(3) 0.48562(18) 0.8755(3) 0.0196(11) Uani 1 1 d D . . . .
C31 C 0.9702(3) 0.4680(2) 0.8708(3) 0.0249(12) Uani 1 1 d . . . . .
H31 H 1.0127 0.4845 0.9195 0.030 Uiso 1 1 calc R U . . .
C32 C 0.9967(3) 0.4264(2) 0.7957(3) 0.0251(12) Uani 1 1 d . . . . .
H32 H 1.0571 0.4145 0.7946 0.030 Uiso 1 1 calc R U . . .
C33 C 0.9378(3) 0.4017(2) 0.7226(3) 0.0209(11) Uani 1 1 d D . . . .
C34 C 0.8475(3) 0.41685(19) 0.7289(3) 0.0166(11) Uani 1 1 d . . . . .
C37 C 1.0594(3) 0.3574(2) 0.6352(3) 0.0418(14) Uani 1 1 d D . . . .
H37A H 1.0871 0.4001 0.6309 0.050 Uiso 1 1 calc R U . . .
H37B H 1.0851 0.3352 0.6964 0.050 Uiso 1 1 calc R U . . .
C38 C 1.0756(3) 0.3206(2) 0.5437(4) 0.0502(11) Uani 1 1 d D . . . .
H38A H 1.0475 0.2786 0.5484 0.075 Uiso 1 1 calc R U . . .
H38B H 1.1394 0.3151 0.5376 0.075 Uiso 1 1 calc R U . . .
H38C H 1.0509 0.3433 0.4835 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6910(3) 0.29936(19) 0.4509(3) 0.0179(11) Uani 1 1 d . . . . .
C40 C 0.7553(3) 0.2583(2) 0.4121(3) 0.0230(11) Uani 1 1 d . . . . .
C41 C 0.7296(3) 0.2202(2) 0.3311(3) 0.0297(12) Uani 1 1 d . . . . .
H41 H 0.7712 0.1911 0.3053 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6448(3) 0.2225(2) 0.2850(3) 0.0288(12) Uani 1 1 d . . . . .
H42 H 0.6302 0.1951 0.2288 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5816(3) 0.2639(2) 0.3197(3) 0.0236(11) Uani 1 1 d . . . . .
C44 C 0.6051(3) 0.30210(19) 0.4040(3) 0.0187(11) Uani 1 1 d . . . . .
C45 C 0.9049(3) 0.2199(2) 0.4157(3) 0.0341(13) Uani 1 1 d . . . . .
H45A H 0.8803 0.1775 0.3963 0.041 Uiso 1 1 calc R U . . .
H45B H 0.9536 0.2131 0.4674 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9413(3) 0.2511(2) 0.3223(4) 0.0502(11) Uani 1 1 d . . . . .
H46A H 0.8952 0.2527 0.2673 0.075 Uiso 1 1 calc R U . . .
H46B H 0.9916 0.2263 0.2996 0.075 Uiso 1 1 calc R U . . .
H46C H 0.9606 0.2947 0.3394 0.075 Uiso 1 1 calc R U . . .
C47 C 0.4845(3) 0.2403(2) 0.1762(3) 0.0359(13) Uani 1 1 d . . . . .
H47A H 0.4864 0.1931 0.1820 0.043 Uiso 1 1 calc R U . . .
H47B H 0.5313 0.2541 0.1307 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3953(3) 0.2615(3) 0.1334(3) 0.0474(15) Uani 1 1 d . . . . .
H48A H 0.3489 0.2385 0.1680 0.071 Uiso 1 1 calc R U . . .
H48B H 0.3904 0.2524 0.0600 0.071 Uiso 1 1 calc R U . . .
H48C H 0.3885 0.3075 0.1445 0.071 Uiso 1 1 calc R U . . .
N1 N 0.4638(2) 0.44373(15) 0.5766(2) 0.0181(9) Uani 1 1 d . . . . .
N2 N 0.3981(2) 0.52518(16) 0.6817(3) 0.0193(9) Uani 1 1 d . . . . .
N3 N 0.5456(2) 0.50233(15) 0.7484(2) 0.0178(9) Uani 1 1 d . . . . .
H3 H 0.5622 0.4768 0.6994 0.021 Uiso 1 1 calc R U . . .
N4 N 0.6805(2) 0.50162(15) 0.8535(2) 0.0180(9) Uani 1 1 d . . . . .
N5 N 0.6956(2) 0.43161(15) 0.7062(2) 0.0168(9) Uani 1 1 d . . . . .
N6 N 0.7662(2) 0.35845(15) 0.5927(2) 0.0168(9) Uani 1 1 d . . . . .
N7 N 0.6127(2) 0.37273(15) 0.5353(2) 0.0159(9) Uani 1 1 d . . . . .
H7 H 0.5980 0.4020 0.5797 0.019 Uiso 1 1 calc R U . . .
N8 N 0.4723(2) 0.36546(16) 0.4403(2) 0.0182(9) Uani 1 1 d . . . . .
O1 O 0.29172(19) 0.35991(13) 0.3229(2) 0.0238(8) Uani 1 1 d . . . . .
O2 O 0.22097(19) 0.55005(13) 0.6053(2) 0.0242(8) Uani 1 1 d . . . . .
O3 O 0.3246(2) 0.61701(15) 0.8187(2) 0.0361(9) Uani 1 1 d . . . . .
O4 O 0.6374(2) 0.56895(14) 1.0476(2) 0.0324(8) Uani 1 1 d . . . . .
O5 O 0.85935(19) 0.52819(13) 0.9507(2) 0.0251(8) Uani 1 1 d D . . . .
O6 O 0.96261(19) 0.36392(15) 0.6427(2) 0.0335(9) Uani 1 1 d D . . . .
O7 O 0.83660(19) 0.25777(13) 0.4603(2) 0.0270(8) Uani 1 1 d . . . . .
O8 O 0.4980(2) 0.26901(14) 0.2754(2) 0.0284(8) 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
C35 O5 1.456(6) . ?
C35 C36 1.464(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35B O5 1.439(6) . ?
C35B C36B 1.465(8) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C1 N8 1.341(5) . ?
C1 N1 1.362(5) . ?
C1 C9 1.470(6) . ?
C2 N2 1.335(5) . ?
C2 N1 1.372(5) . ?
C2 C14 1.460(6) . ?
C3 N2 1.315(5) . ?
C3 N3 1.359(5) . ?
C3 C19 1.454(5) . ?
C4 N4 1.309(5) . ?
C4 N3 1.370(5) . ?
C4 C24 1.459(5) . ?
C5 N5 1.351(5) . ?
C5 N4 1.361(5) . ?
C5 C29 1.460(6) . ?
C6 N6 1.329(5) . ?
C6 N5 1.373(5) . ?
C6 C34 1.460(6) . ?
C7 N6 1.320(5) . ?
C7 N7 1.381(5) . ?
C7 C39 1.449(5) . ?
C8 N8 1.327(5) . ?
C8 N7 1.365(5) . ?
C8 C44 1.457(5) . ?
C9 C10 1.388(6) . ?
C9 C14 1.405(5) . ?
C10 O1 1.379(5) . ?
C10 C11 1.387(6) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(6) . ?
C12 H12 0.9500 . ?
C13 O2 1.364(4) . ?
C13 C14 1.411(5) . ?
C15 O1 1.447(5) . ?
C15 C16 1.516(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O2 1.438(5) . ?
C17 C18 1.492(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.407(6) . ?
C19 C24 1.409(6) . ?
C20 C21 1.364(6) . ?
C20 O3 1.366(5) . ?
C21 C22 1.398(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 O4 1.365(5) . ?
C23 C24 1.404(6) . ?
C25 O3 1.433(5) . ?
C25 C26 1.483(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O4 1.428(5) . ?
C27 C28 1.516(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.383(6) . ?
C29 C34 1.398(5) . ?
C30 O5 1.382(4) . ?
C30 C31 1.388(6) . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(6) . ?
C32 H32 0.9500 . ?
C33 O6 1.378(4) . ?
C33 C34 1.411(6) . ?
C37 C38 1.453(5) . ?
C37 O6 1.480(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.411(6) . ?
C39 C44 1.414(6) . ?
C40 O7 1.359(5) . ?
C40 C41 1.368(6) . ?
C41 C42 1.396(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 O8 1.373(5) . ?
C43 C44 1.396(5) . ?
C45 O7 1.447(5) . ?
C45 C46 1.512(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O8 1.437(5) . ?
C47 C48 1.507(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N3 H3 0.8800 . ?
N7 H7 0.8800 . ?

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
O5 C35 C36 110.2(6) . . ?
O5 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
O5 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C35B C36B 110.5(7) . . ?
O5 C35B H35C 109.5 . . ?
C36B C35B H35C 109.5 . . ?
O5 C35B H35D 109.5 . . ?
C36B C35B H35D 109.5 . . ?
H35C C35B H35D 108.1 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N8 C1 N1 127.9(4) . . ?
N8 C1 C9 120.2(4) . . ?
N1 C1 C9 111.8(3) . . ?
N2 C2 N1 127.8(4) . . ?
N2 C2 C14 121.0(4) . . ?
N1 C2 C14 111.1(4) . . ?
N2 C3 N3 128.6(4) . . ?
N2 C3 C19 124.8(4) . . ?
N3 C3 C19 106.4(4) . . ?
N4 C4 N3 128.4(4) . . ?
N4 C4 C24 125.2(4) . . ?
N3 C4 C24 106.4(4) . . ?
N5 C5 N4 128.3(4) . . ?
N5 C5 C29 112.4(3) . . ?
N4 C5 C29 119.3(4) . . ?
N6 C6 N5 126.8(4) . . ?
N6 C6 C34 122.6(4) . . ?
N5 C6 C34 110.4(3) . . ?
N6 C7 N7 128.3(4) . . ?
N6 C7 C39 125.8(4) . . ?
N7 C7 C39 105.9(4) . . ?
N8 C8 N7 127.9(4) . . ?
N8 C8 C44 125.4(4) . . ?
N7 C8 C44 106.7(4) . . ?
C10 C9 C14 120.4(4) . . ?
C10 C9 C1 134.8(4) . . ?
C14 C9 C1 104.7(4) . . ?
O1 C10 C9 123.6(4) . . ?
O1 C10 C11 118.1(4) . . ?
C9 C10 C11 118.3(4) . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O2 C13 C12 126.4(4) . . ?
O2 C13 C14 115.9(4) . . ?
C12 C13 C14 117.7(4) . . ?
C9 C14 C13 120.7(4) . . ?
C9 C14 C2 106.1(4) . . ?
C13 C14 C2 133.1(4) . . ?
O1 C15 C16 109.4(4) . . ?
O1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 111.8(3) . . ?
O2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
O2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.5(4) . . ?
C20 C19 C3 130.8(4) . . ?
C24 C19 C3 107.6(4) . . ?
C21 C20 O3 127.3(4) . . ?
C21 C20 C19 116.5(4) . . ?
O3 C20 C19 116.1(4) . . ?
C20 C21 C22 122.9(5) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
O4 C23 C22 124.6(4) . . ?
O4 C23 C24 118.3(4) . . ?
C22 C23 C24 117.1(4) . . ?
C23 C24 C19 120.6(4) . . ?
C23 C24 C4 132.6(4) . . ?
C19 C24 C4 106.7(4) . . ?
O3 C25 C26 110.6(4) . . ?
O3 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 C28 107.5(4) . . ?
O4 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O4 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 122.4(4) . . ?
C30 C29 C5 133.0(4) . . ?
C34 C29 C5 104.5(4) . . ?
O5 C30 C29 123.7(4) . . ?
O5 C30 C31 118.4(4) . . ?
C29 C30 C31 117.9(4) . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
O6 C33 C32 123.5(4) . . ?
O6 C33 C34 118.1(4) . . ?
C32 C33 C34 118.3(4) . . ?
C29 C34 C33 118.8(4) . . ?
C29 C34 C6 106.5(4) . . ?
C33 C34 C6 134.7(4) . . ?
C38 C37 O6 108.0(4) . . ?
C38 C37 H37A 110.1 . . ?
O6 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O6 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.4(4) . . ?
C40 C39 C7 131.6(4) . . ?
C44 C39 C7 108.0(4) . . ?
O7 C40 C41 125.1(4) . . ?
O7 C40 C39 117.6(4) . . ?
C41 C40 C39 117.2(4) . . ?
C40 C41 C42 122.6(4) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
O8 C43 C42 123.3(4) . . ?
O8 C43 C44 119.1(4) . . ?
C42 C43 C44 117.6(4) . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 C8 132.1(4) . . ?
C39 C44 C8 106.8(4) . . ?
O7 C45 C46 112.5(4) . . ?
O7 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O7 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C47 C48 107.5(4) . . ?
O8 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O8 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 N1 C2 106.1(3) . . ?
C3 N2 C2 123.3(4) . . ?
C3 N3 C4 112.7(3) . . ?
C3 N3 H3 123.6 . . ?
C4 N3 H3 123.6 . . ?
C4 N4 C5 121.7(4) . . ?
C5 N5 C6 106.1(3) . . ?
C7 N6 C6 123.8(4) . . ?
C8 N7 C7 112.5(3) . . ?
C8 N7 H7 123.7 . . ?
C7 N7 H7 123.7 . . ?
C8 N8 C1 122.5(4) . . ?
C10 O1 C15 113.5(3) . . ?
C13 O2 C17 118.0(3) . . ?
C20 O3 C25 118.3(4) . . ?
C23 O4 C27 117.2(3) . . ?
C30 O5 C35B 115.5(6) . . ?
C30 O5 C35 112.9(5) . . ?
C33 O6 C37 114.1(3) . . ?
C40 O7 C45 117.8(3) . . ?
C43 O8 C47 116.1(3) . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_zw
_database_code_depnum_ccdc_archive 'CCDC 1996290'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C60 H60 Fe N8 O8'
_chemical_formula_weight         1077.01

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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.439(5)
_cell_length_b                   29.787(11)
_cell_length_c                   13.837(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.338(9)
_cell_angle_gamma                90
_cell_volume                     5044(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    814
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.74

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.368
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5157
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12789
_diffrn_reflns_av_unetI/netI     0.2328
_diffrn_reflns_av_R_equivalents  0.1646
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         24.179
_diffrn_reflns_theta_full        24.179
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4034
_reflns_number_gt                1692
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0778P)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         4034
_refine_ls_number_parameters     353
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.2155
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.003

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 0.3889(5) -0.0087(2) 0.1721(4) 0.0216(17) Uani 1 1 d . . . . .
C2 C 0.4148(5) 0.0662(2) 0.1311(5) 0.0235(18) Uani 1 1 d . . . . .
C3 C 0.4011(5) 0.1130(2) 0.1433(5) 0.0204(16) Uani 1 1 d . . . . .
C4 C 0.4538(5) 0.1353(2) 0.0744(5) 0.0235(17) Uani 1 1 d . . . . .
C5 C 0.4956(6) 0.0994(2) 0.0202(4) 0.0232(17) Uani 1 1 d . . . . .
C6 C 0.5865(5) 0.0751(2) -0.1038(5) 0.0205(17) Uani 1 1 d . . . . .
C7 C 0.3490(5) -0.0433(2) 0.2323(5) 0.0265(18) Uani 1 1 d . . . . .
C8 C 0.3146(5) -0.0409(2) 0.3233(5) 0.0264(18) Uani 1 1 d . . . . .
C9 C 0.2773(5) -0.0793(2) 0.3609(5) 0.0273(18) Uani 1 1 d . . . . .
H00U H 0.2495 -0.0781 0.4205 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2272(6) 0.0161(2) 0.4031(5) 0.0327(19) Uani 1 1 d . . . . .
H00A H 0.2436 0.0440 0.4418 0.039 Uiso 1 1 calc R U . . .
H00B H 0.1983 -0.0062 0.4449 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1426(6) 0.0256(3) 0.3141(5) 0.040(2) Uani 1 1 d . . . . .
H00C H 0.1733 0.0457 0.2699 0.060 Uiso 1 1 calc R U . . .
H00E H 0.0791 0.0400 0.3340 0.060 Uiso 1 1 calc R U . . .
H00F H 0.1199 -0.0026 0.2800 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3521(5) 0.1382(2) 0.2107(5) 0.0226(17) Uani 1 1 d . . . . .
C13 C 0.3562(5) 0.1843(2) 0.2040(5) 0.0293(18) Uani 1 1 d . . . . .
H016 H 0.3232 0.2021 0.2476 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4077(6) 0.2056(2) 0.1347(5) 0.0311(19) Uani 1 1 d . . . . .
H00D H 0.4085 0.2375 0.1320 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4573(5) 0.1814(2) 0.0702(5) 0.0262(18) Uani 1 1 d . . . . .
C16 C 0.2586(6) 0.1405(2) 0.3493(5) 0.0318(19) Uani 1 1 d . . . . .
H01F H 0.3050 0.1671 0.3695 0.038 Uiso 1 1 calc R U . . .
H01G H 0.2587 0.1216 0.4082 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1443(6) 0.1556(2) 0.3104(5) 0.041(2) Uani 1 1 d . . . . .
H01A H 0.1453 0.1784 0.2594 0.061 Uiso 1 1 calc R U . . .
H01B H 0.1124 0.1686 0.3640 0.061 Uiso 1 1 calc R U . . .
H01C H 0.1003 0.1299 0.2825 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4609(6) 0.2073(3) -0.0946(5) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.5143 0.2176 -0.1350 0.051 Uiso 1 1 calc R U . . .
H2B H 0.4358 0.1769 -0.1172 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3695(8) 0.2373(3) -0.1079(6) 0.086(4) Uani 1 1 d . . . . .
H00G H 0.3432 0.2421 -0.1783 0.129 Uiso 1 1 calc R U . . .
H00H H 0.3919 0.2661 -0.0764 0.129 Uiso 1 1 calc R U . . .
H00I H 0.3108 0.2243 -0.0782 0.129 Uiso 1 1 calc R U . . .
C20 C 0.6413(6) 0.0848(2) -0.1880(5) 0.0249(17) Uani 1 1 d . . . . .
C21 C 0.6781(6) 0.1241(2) -0.2252(5) 0.0270(18) Uani 1 1 d . . . . .
C22 C 0.7198(5) 0.1204(2) -0.3117(5) 0.0272(18) Uani 1 1 d . . . . .
H015 H 0.7473 0.1465 -0.3383 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7334(6) 0.1754(2) -0.0933(5) 0.0320(19) Uani 1 1 d . . . . .
H01D H 0.7833 0.1500 -0.0720 0.038 Uiso 1 1 calc R U . . .
H01E H 0.6849 0.1795 -0.0446 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7978(6) 0.2173(2) -0.1006(5) 0.045(2) Uani 1 1 d . . . . .
H01H H 0.8454 0.2130 -0.1491 0.068 Uiso 1 1 calc R U . . .
H01I H 0.8424 0.2241 -0.0364 0.068 Uiso 1 1 calc R U . . .
H01J H 0.7476 0.2424 -0.1210 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3862(6) 0.3644(3) -0.0148(6) 0.049(2) Uani 1 1 d D . . . .
H01Y H 0.3359 0.3429 -0.0473 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4511(7) 0.3538(3) 0.0728(6) 0.061(3) Uani 1 1 d D . . . .
H00S H 0.4468 0.3246 0.0996 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5224(8) 0.3846(4) 0.1228(8) 0.091(4) Uani 1 1 d D . . . .
H022 H 0.5650 0.3778 0.1851 0.109 Uiso 1 1 calc R U . . .
C28 C 0.5299(8) 0.4257(4) 0.0792(8) 0.095(5) Uani 1 1 d D . . . .
H021 H 0.5808 0.4473 0.1104 0.114 Uiso 1 1 calc R U . . .
C29 C 0.4645(8) 0.4358(3) -0.0090(8) 0.078(4) Uani 1 1 d D . . . .
H014 H 0.4691 0.4645 -0.0378 0.094 Uiso 1 1 calc R U . . .
C30 C 0.3933(7) 0.4048(3) -0.0549(6) 0.053(2) Uani 1 1 d D . . . .
H01K H 0.3483 0.4119 -0.1160 0.063 Uiso 1 1 calc R U . . .
Fe1 Fe 0.5000 0.0000 0.0000 0.0244(4) Uani 1 2 d S . P . .
N1 N 0.4302(4) -0.02978(18) 0.0956(4) 0.0235(14) Uani 1 1 d . . . . .
N2 N 0.3782(4) 0.03491(19) 0.1860(4) 0.0259(15) Uani 1 1 d . . . . .
N3 N 0.4704(4) 0.05774(18) 0.0531(4) 0.0236(15) Uani 1 1 d . . . . .
N4 N 0.5530(4) 0.10787(18) -0.0514(4) 0.0239(14) Uani 1 1 d . . . . .
O1 O 0.3264(3) -0.00098(16) 0.3759(3) 0.0264(11) Uani 1 1 d . . . . .
O2 O 0.3049(4) 0.11500(15) 0.2767(3) 0.0291(12) Uani 1 1 d . . . . .
O3 O 0.5135(4) 0.20534(14) 0.0081(3) 0.0312(12) Uani 1 1 d . . . . .
O4 O 0.6694(4) 0.16633(15) -0.1889(3) 0.0325(13) 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 N2 1.323(8) . ?
C1 N1 1.405(8) . ?
C1 C7 1.466(9) . ?
C2 N2 1.332(8) . ?
C2 N3 1.405(8) . ?
C2 C3 1.419(9) . ?
C3 C4 1.416(9) . ?
C3 C12 1.417(9) . ?
C4 C15 1.378(9) . ?
C4 C5 1.455(9) . ?
C5 N4 1.345(8) . ?
C5 N3 1.376(8) . ?
C6 N4 1.327(8) . ?
C6 N1 1.373(8) 5_655 ?
C6 C20 1.480(9) . ?
C7 C20 1.395(9) 5_655 ?
C7 C8 1.403(9) . ?
C8 C9 1.373(9) . ?
C8 O1 1.387(8) . ?
C9 C22 1.404(9) 5_655 ?
C10 O1 1.446(7) . ?
C10 C11 1.497(9) . ?
C12 O2 1.359(7) . ?
C12 C13 1.379(9) . ?
C13 C14 1.398(9) . ?
C14 C15 1.376(9) . ?
C15 O3 1.396(8) . ?
C16 O2 1.458(7) . ?
C16 C17 1.497(9) . ?
C18 C19 1.431(11) . ?
C18 O3 1.455(8) . ?
C20 C21 1.390(9) . ?
C20 C7 1.395(9) 5_655 ?
C21 O4 1.366(8) . ?
C21 C22 1.391(9) . ?
C22 C9 1.404(9) 5_655 ?
C23 O4 1.441(7) . ?
C23 C24 1.496(9) . ?
C25 C30 1.335(10) . ?
C25 C26 1.367(7) . ?
C26 C27 1.374(7) . ?
C27 C28 1.373(7) . ?
C28 C29 1.373(7) . ?
C29 C30 1.355(7) . ?
Fe1 N1 1.924(5) . ?
Fe1 N1 1.924(5) 5_655 ?
Fe1 N3 1.931(5) 5_655 ?
Fe1 N3 1.932(5) . ?
N1 C6 1.373(8) 5_655 ?

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
N2 C1 N1 127.5(6) . . ?
N2 C1 C7 123.7(6) . . ?
N1 C1 C7 108.7(6) . . ?
N2 C2 N3 125.4(6) . . ?
N2 C2 C3 123.9(6) . . ?
N3 C2 C3 110.7(6) . . ?
C4 C3 C2 107.5(6) . . ?
C4 C3 C12 120.1(6) . . ?
C2 C3 C12 132.4(6) . . ?
C15 C4 C3 121.2(6) . . ?
C15 C4 C5 134.0(6) . . ?
C3 C4 C5 104.7(6) . . ?
N4 C5 N3 126.6(6) . . ?
N4 C5 C4 121.8(6) . . ?
N3 C5 C4 111.6(6) . . ?
N4 C6 N1 127.7(6) . 5_655 ?
N4 C6 C20 121.4(6) . . ?
N1 C6 C20 110.8(6) 5_655 . ?
C20 C7 C8 120.3(6) 5_655 . ?
C20 C7 C1 108.0(6) 5_655 . ?
C8 C7 C1 131.5(6) . . ?
C9 C8 O1 121.8(6) . . ?
C9 C8 C7 118.4(7) . . ?
O1 C8 C7 119.6(6) . . ?
C8 C9 C22 120.2(6) . 5_655 ?
O1 C10 C11 111.0(5) . . ?
O2 C12 C13 125.2(6) . . ?
O2 C12 C3 117.5(6) . . ?
C13 C12 C3 117.3(6) . . ?
C12 C13 C14 121.7(7) . . ?
C15 C14 C13 121.4(7) . . ?
C4 C15 C14 118.3(6) . . ?
C4 C15 O3 124.0(6) . . ?
C14 C15 O3 117.6(6) . . ?
O2 C16 C17 112.1(6) . . ?
C19 C18 O3 111.0(6) . . ?
C21 C20 C7 121.6(6) . 5_655 ?
C21 C20 C6 133.3(6) . . ?
C7 C20 C6 105.2(6) 5_655 . ?
O4 C21 C20 125.9(6) . . ?
O4 C21 C22 117.1(6) . . ?
C20 C21 C22 116.8(6) . . ?
C9 C22 C21 122.2(6) 5_655 . ?
O4 C23 C24 108.0(5) . . ?
C30 C25 C26 120.3(9) . . ?
C25 C26 C27 121.1(9) . . ?
C28 C27 C26 117.6(10) . . ?
C27 C28 C29 120.6(10) . . ?
C30 C29 C28 120.1(10) . . ?
C25 C30 C29 120.3(9) . . ?
N1 Fe1 N1 180.0 . 5_655 ?
N1 Fe1 N3 89.5(2) . 5_655 ?
N1 Fe1 N3 90.5(2) 5_655 5_655 ?
N1 Fe1 N3 90.5(2) . . ?
N1 Fe1 N3 89.5(2) 5_655 . ?
N3 Fe1 N3 180.0 5_655 . ?
C6 N1 C1 107.2(5) 5_655 . ?
C6 N1 Fe1 127.1(4) 5_655 . ?
C1 N1 Fe1 125.6(4) . . ?
C2 N2 C1 123.4(6) . . ?
C5 N3 C2 105.4(5) . . ?
C5 N3 Fe1 127.3(4) . . ?
C2 N3 Fe1 127.2(5) . . ?
C6 N4 C5 121.6(6) . . ?
C8 O1 C10 115.0(5) . . ?
C12 O2 C16 118.0(5) . . ?
C15 O3 C18 115.8(5) . . ?
C21 O4 C23 116.4(5) . . ?

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
N2 C2 C3 C4 178.0(6) . . . . ?
N3 C2 C3 C4 -2.8(8) . . . . ?
N2 C2 C3 C12 1.3(12) . . . . ?
N3 C2 C3 C12 -179.4(7) . . . . ?
C2 C3 C4 C15 -178.1(6) . . . . ?
C12 C3 C4 C15 -0.9(10) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C12 C3 C4 C5 178.7(6) . . . . ?
C15 C4 C5 N4 0.8(12) . . . . ?
C3 C4 C5 N4 -178.8(6) . . . . ?
C15 C4 C5 N3 179.8(7) . . . . ?
C3 C4 C5 N3 0.2(8) . . . . ?
N2 C1 C7 C20 170.9(6) . . . 5_655 ?
N1 C1 C7 C20 -4.3(7) . . . 5_655 ?
N2 C1 C7 C8 -14.7(11) . . . . ?
N1 C1 C7 C8 170.0(7) . . . . ?
C20 C7 C8 C9 -8.4(10) 5_655 . . . ?
C1 C7 C8 C9 177.8(7) . . . . ?
C20 C7 C8 O1 166.9(6) 5_655 . . . ?
C1 C7 C8 O1 -6.9(11) . . . . ?
O1 C8 C9 C22 -171.4(6) . . . 5_655 ?
C7 C8 C9 C22 3.8(10) . . . 5_655 ?
C4 C3 C12 O2 -178.5(6) . . . . ?
C2 C3 C12 O2 -2.2(11) . . . . ?
C4 C3 C12 C13 1.5(10) . . . . ?
C2 C3 C12 C13 177.9(7) . . . . ?
O2 C12 C13 C14 179.2(6) . . . . ?
C3 C12 C13 C14 -0.9(10) . . . . ?
C12 C13 C14 C15 -0.4(11) . . . . ?
C3 C4 C15 C14 -0.3(10) . . . . ?
C5 C4 C15 C14 -179.8(7) . . . . ?
C3 C4 C15 O3 176.0(6) . . . . ?
C5 C4 C15 O3 -3.5(12) . . . . ?
C13 C14 C15 C4 1.0(11) . . . . ?
C13 C14 C15 O3 -175.6(6) . . . . ?
N4 C6 C20 C21 6.7(12) . . . . ?
N1 C6 C20 C21 -178.0(7) 5_655 . . . ?
N4 C6 C20 C7 -172.3(6) . . . 5_655 ?
N1 C6 C20 C7 3.0(8) 5_655 . . 5_655 ?
C7 C20 C21 O4 178.0(6) 5_655 . . . ?
C6 C20 C21 O4 -0.9(13) . . . . ?
C7 C20 C21 C22 3.3(10) 5_655 . . . ?
C6 C20 C21 C22 -175.6(7) . . . . ?
O4 C21 C22 C9 -173.7(6) . . . 5_655 ?
C20 C21 C22 C9 1.5(10) . . . 5_655 ?
C30 C25 C26 C27 1.9(13) . . . . ?
C25 C26 C27 C28 -3.1(15) . . . . ?
C26 C27 C28 C29 2.8(16) . . . . ?
C27 C28 C29 C30 -1.4(16) . . . . ?
C26 C25 C30 C29 -0.3(12) . . . . ?
C28 C29 C30 C25 0.1(14) . . . . ?
N2 C1 N1 C6 -172.7(6) . . . 5_655 ?
C7 C1 N1 C6 2.4(7) . . . 5_655 ?
N2 C1 N1 Fe1 8.7(9) . . . . ?
C7 C1 N1 Fe1 -176.3(4) . . . . ?
N3 C2 N2 C1 -1.1(11) . . . . ?
C3 C2 N2 C1 178.1(6) . . . . ?
N1 C1 N2 C2 -5.7(10) . . . . ?
C7 C1 N2 C2 179.9(6) . . . . ?
N4 C5 N3 C2 177.1(7) . . . . ?
C4 C5 N3 C2 -1.8(7) . . . . ?
N4 C5 N3 Fe1 -5.1(10) . . . . ?
C4 C5 N3 Fe1 176.0(4) . . . . ?
N2 C2 N3 C5 -177.9(7) . . . . ?
C3 C2 N3 C5 2.8(7) . . . . ?
N2 C2 N3 Fe1 4.3(10) . . . . ?
C3 C2 N3 Fe1 -175.0(4) . . . . ?
N1 C6 N4 C5 0.2(10) 5_655 . . . ?
C20 C6 N4 C5 174.7(6) . . . . ?
N3 C5 N4 C6 4.5(10) . . . . ?
C4 C5 N4 C6 -176.7(6) . . . . ?
C9 C8 O1 C10 -59.5(8) . . . . ?
C7 C8 O1 C10 125.3(6) . . . . ?
C11 C10 O1 C8 -60.7(7) . . . . ?
C13 C12 O2 C16 -2.8(10) . . . . ?
C3 C12 O2 C16 177.3(6) . . . . ?
C17 C16 O2 C12 84.8(7) . . . . ?
C4 C15 O3 C18 76.5(9) . . . . ?
C14 C15 O3 C18 -107.1(7) . . . . ?
C19 C18 O3 C15 74.0(9) . . . . ?
C20 C21 O4 C23 67.6(9) . . . . ?
C22 C21 O4 C23 -117.7(7) . . . . ?
C24 C23 O4 C21 128.2(6) . . . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_new_a
_database_code_depnum_ccdc_archive 'CCDC 1996287'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C53 H60 Cl2 N8 O10 V'
_chemical_formula_weight         1090.93

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'
V V 0.3005 0.5294 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.115(3)
_cell_length_b                   21.523(4)
_cell_length_c                   27.618(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10173(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9143
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.25

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             4568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.368
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58550
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         23.271
_diffrn_reflns_theta_full        23.271
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7304
_reflns_number_gt                6255
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0529P)²+13.9849P] 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         7304
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.56611(14) 0.70304(11) 0.41576(9) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.58725(14) 0.72433(11) 0.36744(9) 0.0141(5) Uani 1 1 d . . . . .
C3 C 0.64389(14) 0.68273(11) 0.34988(9) 0.0149(5) Uani 1 1 d . . . . .
C4 C 0.65787(14) 0.63793(11) 0.38839(9) 0.0136(5) Uani 1 1 d . . . . .
C5 C 0.55609(14) 0.77103(11) 0.33773(9) 0.0167(6) Uani 1 1 d . . . . .
C6 C 0.58211(16) 0.77364(12) 0.29026(9) 0.0215(6) Uani 1 1 d . . . . .
H6 H 0.5619 0.8047 0.2693 0.026 Uiso 1 1 calc R U . . .
C7 C 0.63727(16) 0.73168(12) 0.27258(9) 0.0215(6) Uani 1 1 d . . . . .
H7 H 0.6535 0.7348 0.2398 0.026 Uiso 1 1 calc R U . . .
C8 C 0.66889(14) 0.68569(11) 0.30137(9) 0.0177(6) Uani 1 1 d . . . . .
C9 C 0.45560(16) 0.84530(13) 0.32394(10) 0.0268(7) Uani 1 1 d . . . . .
H9A H 0.4272 0.8173 0.3016 0.032 Uiso 1 1 calc R U . . .
H9B H 0.4892 0.8733 0.3046 0.032 Uiso 1 1 calc R U . . .
C10 C 0.39894(18) 0.88230(15) 0.35375(11) 0.0340(7) Uani 1 1 d . . . . .
H10A H 0.3721 0.8547 0.3765 0.051 Uiso 1 1 calc R U . . .
H10B H 0.3605 0.9020 0.3324 0.051 Uiso 1 1 calc R U . . .
H10C H 0.4273 0.9144 0.3718 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7314(2) 0.63772(15) 0.23417(11) 0.0372(8) Uani 1 1 d . . . . .
H11A H 0.7589 0.6751 0.2221 0.045 Uiso 1 1 calc R U . . .
H11B H 0.6800 0.6351 0.2179 0.045 Uiso 1 1 calc R U . . .
C12 C 0.77849(19) 0.58090(14) 0.22345(11) 0.0356(7) Uani 1 1 d . . . . .
H12A H 0.8312 0.5858 0.2368 0.053 Uiso 1 1 calc R U . . .
H12B H 0.7818 0.5750 0.1883 0.053 Uiso 1 1 calc R U . . .
H12C H 0.7534 0.5446 0.2382 0.053 Uiso 1 1 calc R U . . .
C13 C 0.71583(14) 0.54675(11) 0.41692(9) 0.0151(6) Uani 1 1 d . . . . .
C14 C 0.77114(14) 0.49638(11) 0.41251(9) 0.0168(6) Uani 1 1 d . . . . .
C15 C 0.75296(14) 0.45317(11) 0.44880(9) 0.0165(6) Uani 1 1 d . . . . .
C16 C 0.68850(14) 0.47978(11) 0.47663(9) 0.0152(5) Uani 1 1 d . . . . .
C17 C 0.83423(16) 0.48654(12) 0.38118(10) 0.0230(6) Uani 1 1 d . . . . .
C18 C 0.87555(16) 0.43184(13) 0.38627(10) 0.0245(6) Uani 1 1 d . . . . .
H18 H 0.9179 0.4236 0.3650 0.029 Uiso 1 1 calc R U . . .
C19 C 0.85681(15) 0.38830(12) 0.42182(10) 0.0229(6) Uani 1 1 d . . . . .
H19 H 0.8872 0.3515 0.4244 0.028 Uiso 1 1 calc R U . . .
C20 C 0.79467(15) 0.39745(12) 0.45355(10) 0.0199(6) Uani 1 1 d . . . . .
C21 C 0.92815(18) 0.53247(15) 0.32692(12) 0.0384(8) Uani 1 1 d . . . . .
H21A H 0.9275 0.5055 0.2979 0.046 Uiso 1 1 calc R U . . .
H21B H 0.9676 0.5160 0.3498 0.046 Uiso 1 1 calc R U . . .
C22 C 0.94811(19) 0.59630(16) 0.31314(13) 0.0426(8) Uani 1 1 d . . . . .
H22A H 0.9053 0.6142 0.2942 0.064 Uiso 1 1 calc R U . . .
H22B H 0.9959 0.5961 0.2936 0.064 Uiso 1 1 calc R U . . .
H22C H 0.9564 0.6212 0.3424 0.064 Uiso 1 1 calc R U . . .
C23 C 0.81105(17) 0.29795(12) 0.49204(11) 0.0258(6) Uani 1 1 d . . . . .
H23A H 0.8270 0.2838 0.4594 0.031 Uiso 1 1 calc R U . . .
H23B H 0.7750 0.2665 0.5057 0.031 Uiso 1 1 calc R U . . .
C24 C 0.88174(17) 0.30292(14) 0.52366(11) 0.0310(7) Uani 1 1 d . . . . .
H24A H 0.9234 0.3244 0.5061 0.047 Uiso 1 1 calc R U . . .
H24B H 0.8995 0.2612 0.5327 0.047 Uiso 1 1 calc R U . . .
H24C H 0.8686 0.3264 0.5530 0.047 Uiso 1 1 calc R U . . .
C25 C 0.60027(14) 0.47835(11) 0.54091(9) 0.0141(5) Uani 1 1 d . . . . .
C26 C 0.56614(14) 0.44998(11) 0.58423(9) 0.0155(5) Uani 1 1 d . . . . .
C27 C 0.50705(14) 0.49057(11) 0.59965(9) 0.0141(5) Uani 1 1 d . . . . .
C28 C 0.50697(13) 0.54288(11) 0.56666(9) 0.0131(5) Uani 1 1 d . . . . .
C29 C 0.58251(15) 0.39592(11) 0.61099(10) 0.0181(6) Uani 1 1 d . . . . .
C30 C 0.53936(15) 0.38644(12) 0.65292(9) 0.0187(6) Uani 1 1 d . . . . .
H30 H 0.5502 0.3509 0.6722 0.022 Uiso 1 1 calc R U . . .
C31 C 0.48093(15) 0.42690(12) 0.66785(9) 0.0191(6) Uani 1 1 d . . . . .
H31 H 0.4530 0.4182 0.6968 0.023 Uiso 1 1 calc R U . . .
C32 C 0.46248(15) 0.47954(11) 0.64149(9) 0.0170(6) Uani 1 1 d . . . . .
C33 C 0.65078(16) 0.30087(12) 0.62405(11) 0.0242(6) Uani 1 1 d . . . . .
H33A H 0.6028 0.2753 0.6225 0.029 Uiso 1 1 calc R U . . .
H33B H 0.6609 0.3116 0.6583 0.029 Uiso 1 1 calc R U . . .
C34 C 0.71819(19) 0.26547(15) 0.60386(13) 0.0403(8) Uani 1 1 d . . . . .
H34A H 0.7051 0.2505 0.5713 0.060 Uiso 1 1 calc R U . . .
H34B H 0.7298 0.2300 0.6249 0.060 Uiso 1 1 calc R U . . .
H34C H 0.7640 0.2926 0.6021 0.060 Uiso 1 1 calc R U . . .
C35 C 0.35700(16) 0.50889(13) 0.69429(9) 0.0242(6) Uani 1 1 d . . . . .
H35A H 0.3467 0.4638 0.6972 0.029 Uiso 1 1 calc R U . . .
H35B H 0.3062 0.5304 0.6908 0.029 Uiso 1 1 calc R U . . .
C36 C 0.39757(19) 0.53163(14) 0.73942(11) 0.0351(7) Uani 1 1 d . . . . .
H36A H 0.4476 0.5100 0.7431 0.053 Uiso 1 1 calc R U . . .
H36B H 0.3646 0.5233 0.7677 0.053 Uiso 1 1 calc R U . . .
H36C H 0.4069 0.5764 0.7368 0.053 Uiso 1 1 calc R U . . .
C37 C 0.45842(14) 0.63936(11) 0.54263(9) 0.0138(5) Uani 1 1 d . . . . .
C38 C 0.40885(14) 0.69314(11) 0.55070(9) 0.0147(5) Uani 1 1 d . . . . .
C39 C 0.42724(14) 0.73614(11) 0.51448(9) 0.0155(5) Uani 1 1 d . . . . .
C40 C 0.48511(14) 0.70628(11) 0.48334(9) 0.0139(5) Uani 1 1 d . . . . .
C41 C 0.35578(15) 0.70698(12) 0.58798(9) 0.0183(6) Uani 1 1 d . . . . .
C42 C 0.32446(15) 0.76644(12) 0.58802(10) 0.0225(6) Uani 1 1 d . . . . .
H42 H 0.2892 0.7780 0.6130 0.027 Uiso 1 1 calc R U . . .
C43 C 0.34340(16) 0.80952(12) 0.55246(10) 0.0231(6) Uani 1 1 d . . . . .
H43 H 0.3205 0.8497 0.5539 0.028 Uiso 1 1 calc R U . . .
C44 C 0.39444(15) 0.79609(12) 0.51487(9) 0.0188(6) Uani 1 1 d . . . . .
C45 C 0.29085(16) 0.67696(13) 0.66143(10) 0.0260(6) Uani 1 1 d . . . . .
H45A H 0.2694 0.6382 0.6754 0.031 Uiso 1 1 calc R U . . .
H45B H 0.2465 0.7026 0.6501 0.031 Uiso 1 1 calc R U . . .
C46 C 0.33500(18) 0.71189(15) 0.70008(11) 0.0355(7) Uani 1 1 d . . . . .
H46A H 0.3832 0.6894 0.7080 0.053 Uiso 1 1 calc R U . . .
H46B H 0.3025 0.7154 0.7291 0.053 Uiso 1 1 calc R U . . .
H46C H 0.3481 0.7535 0.6882 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3951(2) 0.90131(13) 0.48677(11) 0.0337(8) Uani 1 1 d . . . . .
H47A H 0.3392 0.9040 0.4959 0.040 Uiso 1 1 calc R U . . .
H47B H 0.4020 0.9241 0.4559 0.040 Uiso 1 1 calc R U . . .
C48 C 0.4436(2) 0.93182(14) 0.52536(13) 0.0430(9) Uani 1 1 d . . . . .
H48A H 0.4358 0.9102 0.5562 0.064 Uiso 1 1 calc R U . . .
H48B H 0.4279 0.9754 0.5287 0.064 Uiso 1 1 calc R U . . .
H48C H 0.4989 0.9298 0.5163 0.064 Uiso 1 1 calc R U . . .
C49 C 0.80151(17) 0.45170(13) 0.58213(11) 0.0296(7) Uani 1 1 d . . . . .
H49A H 0.8244 0.4583 0.5496 0.036 Uiso 1 1 calc R U . . .
H49B H 0.7618 0.4184 0.5795 0.036 Uiso 1 1 calc R U . . .
C50 C 0.6811(3) 0.90400(19) 0.21882(17) 0.0752(14) Uani 1 1 d . . . . .
H50A H 0.6537 0.8967 0.2495 0.113 Uiso 1 1 calc R U . . .
H50B H 0.6959 0.9479 0.2165 0.113 Uiso 1 1 calc R U . . .
H50C H 0.7281 0.8781 0.2175 0.113 Uiso 1 1 calc R U . . .
C51 C 0.6285(3) 0.88770(17) 0.17755(16) 0.0631(12) Uani 1 1 d . . . . .
H51A H 0.5808 0.9137 0.1787 0.076 Uiso 1 1 calc R U . . .
H51B H 0.6555 0.8959 0.1465 0.076 Uiso 1 1 calc R U . . .
C52 C 0.55886(18) 0.80530(15) 0.14196(11) 0.0348(7) Uani 1 1 d . . . . .
H52A H 0.5854 0.8122 0.1106 0.042 Uiso 1 1 calc R U . . .
H52B H 0.5099 0.8298 0.1422 0.042 Uiso 1 1 calc R U . . .
C53 C 0.5408(2) 0.73866(15) 0.14790(12) 0.0390(8) Uani 1 1 d . . . . .
H53A H 0.5893 0.7145 0.1465 0.058 Uiso 1 1 calc R U . . .
H53B H 0.5057 0.7252 0.1219 0.058 Uiso 1 1 calc R U . . .
H53C H 0.5153 0.7320 0.1793 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.75660(4) 0.52066(3) 0.60175(3) 0.0374(2) Uani 1 1 d . . . . .
Cl2 Cl 0.87561(5) 0.42826(4) 0.62280(3) 0.0419(2) Uani 1 1 d . . . . .
N1 N 0.51241(12) 0.73094(9) 0.44283(7) 0.0143(5) Uani 1 1 d . . . . .
N2 N 0.60921(11) 0.65091(9) 0.42677(7) 0.0128(4) Uani 1 1 d . . . . .
N3 N 0.71010(12) 0.59274(9) 0.38528(7) 0.0152(5) Uani 1 1 d . . . . .
N4 N 0.66859(11) 0.53663(9) 0.45693(7) 0.0140(5) Uani 1 1 d . . . . .
N5 N 0.65739(12) 0.45280(9) 0.51530(7) 0.0145(5) Uani 1 1 d . . . . .
N6 N 0.56455(11) 0.53484(9) 0.53247(7) 0.0133(4) Uani 1 1 d . . . . .
N7 N 0.45868(12) 0.59034(9) 0.57175(7) 0.0138(5) Uani 1 1 d . . . . .
N8 N 0.50458(12) 0.64924(9) 0.50263(7) 0.0138(5) Uani 1 1 d . . . . .
O1 O 0.67023(10) 0.64016(8) 0.52439(6) 0.0194(4) Uani 1 1 d . . . . .
O2 O 0.50180(10) 0.80993(8) 0.35713(6) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.72090(11) 0.64199(8) 0.28553(6) 0.0230(4) Uani 1 1 d . . . . .
O4 O 0.85225(12) 0.53278(10) 0.34939(8) 0.0380(5) Uani 1 1 d . . . . .
O5 O 0.77081(11) 0.35666(8) 0.48796(7) 0.0243(4) Uani 1 1 d . . . . .
O6 O 0.64082(10) 0.35696(8) 0.59571(7) 0.0215(4) Uani 1 1 d . . . . .
O7 O 0.40415(10) 0.52038(8) 0.65195(6) 0.0201(4) Uani 1 1 d . . . . .
O8 O 0.34022(10) 0.66185(8) 0.62096(6) 0.0226(4) Uani 1 1 d . . . . .
O9 O 0.41592(11) 0.83671(8) 0.47959(7) 0.0244(4) Uani 1 1 d . . . . .
O10 O 0.60813(12) 0.82495(9) 0.18049(7) 0.0348(5) Uani 1 1 d . . . . .
V1 V 0.60856(2) 0.60510(2) 0.49127(2) 0.01373(13) 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 N1 1.328(3) . ?
C1 N2 1.377(3) . ?
C1 C2 1.457(3) . ?
C2 C5 1.403(4) . ?
C2 C3 1.406(4) . ?
C3 C8 1.408(4) . ?
C3 C4 1.455(3) . ?
C4 N3 1.324(3) . ?
C4 N2 1.377(3) . ?
C5 O2 1.361(3) . ?
C5 C6 1.386(4) . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 O3 1.367(3) . ?
C9 O2 1.430(3) . ?
C9 C10 1.501(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O3 1.433(3) . ?
C11 C12 1.494(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.324(3) . ?
C13 N4 1.386(3) . ?
C13 C14 1.444(4) . ?
C14 C17 1.400(4) . ?
C14 C15 1.402(4) . ?
C15 C20 1.402(4) . ?
C15 C16 1.461(4) . ?
C16 N5 1.327(3) . ?
C16 N4 1.382(3) . ?
C17 O4 1.363(3) . ?
C17 C18 1.380(4) . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 O5 1.357(3) . ?
C21 O4 1.440(4) . ?
C21 C22 1.466(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O5 1.443(3) . ?
C23 C24 1.496(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N5 1.326(3) . ?
C25 N6 1.381(3) . ?
C25 C26 1.465(4) . ?
C26 C27 1.403(4) . ?
C26 C29 1.406(4) . ?
C27 C32 1.405(4) . ?
C27 C28 1.448(3) . ?
C28 N7 1.322(3) . ?
C28 N6 1.376(3) . ?
C29 O6 1.370(3) . ?
C29 C30 1.389(4) . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 O7 1.361(3) . ?
C33 O6 1.449(3) . ?
C33 C34 1.491(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O7 1.442(3) . ?
C35 C36 1.508(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N7 1.326(3) . ?
C37 N8 1.375(3) . ?
C37 C38 1.452(3) . ?
C38 C39 1.399(4) . ?
C38 C41 1.405(4) . ?
C39 C44 1.407(4) . ?
C39 C40 1.461(4) . ?
C40 N1 1.323(3) . ?
C40 N8 1.379(3) . ?
C41 O8 1.358(3) . ?
C41 C42 1.387(4) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 O9 1.360(3) . ?
C45 O8 1.438(3) . ?
C45 C46 1.508(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O9 1.449(3) . ?
C47 C48 1.503(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Cl1 1.757(3) . ?
C49 Cl2 1.768(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.494(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O10 1.397(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O10 1.422(4) . ?
C52 C53 1.477(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N2 V1 2.036(2) . ?
N4 V1 2.031(2) . ?
N6 V1 2.037(2) . ?
N8 V1 2.042(2) . ?
O1 V1 1.5876(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 128.0(2) . . ?
N1 C1 C2 123.0(2) . . ?
N2 C1 C2 109.0(2) . . ?
C5 C2 C3 121.1(2) . . ?
C5 C2 C1 131.8(2) . . ?
C3 C2 C1 106.7(2) . . ?
C2 C3 C8 120.6(2) . . ?
C2 C3 C4 106.5(2) . . ?
C8 C3 C4 132.5(2) . . ?
N3 C4 N2 127.4(2) . . ?
N3 C4 C3 123.4(2) . . ?
N2 C4 C3 109.2(2) . . ?
O2 C5 C6 124.5(2) . . ?
O2 C5 C2 118.0(2) . . ?
C6 C5 C2 117.4(2) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O3 C8 C7 124.4(2) . . ?
O3 C8 C3 118.1(2) . . ?
C7 C8 C3 117.5(2) . . ?
O2 C9 C10 106.7(2) . . ?
O2 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C12 108.4(3) . . ?
O3 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O3 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N4 126.9(2) . . ?
N3 C13 C14 123.6(2) . . ?
N4 C13 C14 109.4(2) . . ?
C17 C14 C15 120.8(2) . . ?
C17 C14 C13 132.2(2) . . ?
C15 C14 C13 107.0(2) . . ?
C20 C15 C14 121.4(2) . . ?
C20 C15 C16 132.1(2) . . ?
C14 C15 C16 106.5(2) . . ?
N5 C16 N4 127.3(2) . . ?
N5 C16 C15 123.7(2) . . ?
N4 C16 C15 109.0(2) . . ?
O4 C17 C18 124.9(2) . . ?
O4 C17 C14 117.5(2) . . ?
C18 C17 C14 117.5(2) . . ?
C17 C18 C19 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O5 C20 C19 125.4(2) . . ?
O5 C20 C15 117.8(2) . . ?
C19 C20 C15 116.8(2) . . ?
O4 C21 C22 108.5(3) . . ?
O4 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O4 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 111.6(2) . . ?
O5 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O5 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 N6 127.0(2) . . ?
N5 C25 C26 123.8(2) . . ?
N6 C25 C26 109.2(2) . . ?
C27 C26 C29 120.0(2) . . ?
C27 C26 C25 106.0(2) . . ?
C29 C26 C25 134.0(2) . . ?
C26 C27 C32 122.4(2) . . ?
C26 C27 C28 107.1(2) . . ?
C32 C27 C28 130.4(2) . . ?
N7 C28 N6 128.2(2) . . ?
N7 C28 C27 122.3(2) . . ?
N6 C28 C27 109.5(2) . . ?
O6 C29 C30 123.7(2) . . ?
O6 C29 C26 119.3(2) . . ?
C30 C29 C26 117.0(2) . . ?
C29 C30 C31 122.6(2) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
O7 C32 C31 125.8(2) . . ?
O7 C32 C27 117.6(2) . . ?
C31 C32 C27 116.6(2) . . ?
O6 C33 C34 108.4(2) . . ?
O6 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O6 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 C36 110.9(2) . . ?
O7 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 N8 127.5(2) . . ?
N7 C37 C38 122.9(2) . . ?
N8 C37 C38 109.6(2) . . ?
C39 C38 C41 121.9(2) . . ?
C39 C38 C37 106.6(2) . . ?
C41 C38 C37 131.2(2) . . ?
C38 C39 C44 120.8(2) . . ?
C38 C39 C40 106.4(2) . . ?
C44 C39 C40 132.7(2) . . ?
N1 C40 N8 126.7(2) . . ?
N1 C40 C39 124.1(2) . . ?
N8 C40 C39 109.1(2) . . ?
O8 C41 C42 125.7(2) . . ?
O8 C41 C38 117.8(2) . . ?
C42 C41 C38 116.5(2) . . ?
C41 C42 C43 121.7(2) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 122.5(2) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
O9 C44 C43 124.9(2) . . ?
O9 C44 C39 118.4(2) . . ?
C43 C44 C39 116.6(2) . . ?
O8 C45 C46 111.6(2) . . ?
O8 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
O8 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 C48 112.3(3) . . ?
O9 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
O9 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl1 C49 Cl2 111.03(16) . . ?
Cl1 C49 H49A 109.4 . . ?
Cl2 C49 H49A 109.4 . . ?
Cl1 C49 H49B 109.4 . . ?
Cl2 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O10 C51 C50 109.5(3) . . ?
O10 C51 H51A 109.8 . . ?
C50 C51 H51A 109.8 . . ?
O10 C51 H51B 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
O10 C52 C53 109.3(2) . . ?
O10 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
O10 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 N1 C1 122.6(2) . . ?
C1 N2 C4 108.6(2) . . ?
C1 N2 V1 125.79(16) . . ?
C4 N2 V1 125.35(16) . . ?
C4 N3 C13 123.8(2) . . ?
C16 N4 C13 108.0(2) . . ?
C16 N4 V1 125.68(17) . . ?
C13 N4 V1 123.58(16) . . ?
C25 N5 C16 122.9(2) . . ?
C28 N6 C25 108.2(2) . . ?
C28 N6 V1 123.71(16) . . ?
C25 N6 V1 125.76(16) . . ?
C28 N7 C37 123.5(2) . . ?
C37 N8 C40 108.0(2) . . ?
C37 N8 V1 123.54(16) . . ?
C40 N8 V1 124.43(16) . . ?
C5 O2 C9 116.9(2) . . ?
C8 O3 C11 116.3(2) . . ?
C17 O4 C21 118.6(2) . . ?
C20 O5 C23 118.5(2) . . ?
C29 O6 C33 115.4(2) . . ?
C32 O7 C35 118.1(2) . . ?
C41 O8 C45 118.3(2) . . ?
C44 O9 C47 116.9(2) . . ?
C51 O10 C52 113.1(3) . . ?
O1 V1 N4 106.12(9) . . ?
O1 V1 N2 105.69(9) . . ?
N4 V1 N2 86.57(8) . . ?
O1 V1 N6 106.07(9) . . ?
N4 V1 N6 84.80(8) . . ?
N2 V1 N6 148.25(8) . . ?
O1 V1 N8 105.65(9) . . ?
N4 V1 N8 148.23(8) . . ?
N2 V1 N8 85.06(8) . . ?
N6 V1 N8 86.40(8) . . ?

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_cch_a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1996288'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C50 H52 Cl4 N8 Ni O8'
_chemical_formula_weight         1093.50

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'
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'
Ni Ni 0.3393 1.1124 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0873(9)
_cell_length_b                   19.2617(11)
_cell_length_c                   16.4895(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.573(3)
_cell_angle_gamma                90
_cell_volume                     4750.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.21

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29373
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10758
_reflns_number_gt                7974
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0422P)²+8.8679P] 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         10758
_refine_ls_number_parameters     644
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_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
O1 O 0.51579(18) 0.24703(15) 0.33250(18) 0.0185(5) Uiso 0.608(3) 1 d D . P A 1
C10 C 0.5392(3) 0.2078(2) 0.2641(3) 0.0242(8) Uiso 0.608(3) 1 d D . P A 1
H10A H 0.5802 0.2349 0.2362 0.029 Uiso 0.608(3) 1 calc R U P A 1
H10B H 0.4857 0.1996 0.2258 0.029 Uiso 0.608(3) 1 calc R U P A 1
C11 C 0.5816(3) 0.1397(3) 0.2895(3) 0.0314(9) Uiso 0.608(3) 1 d D . P A 1
H11A H 0.6340 0.1475 0.3282 0.047 Uiso 0.608(3) 1 calc R U P A 1
H11B H 0.5983 0.1163 0.2423 0.047 Uiso 0.608(3) 1 calc R U P A 1
H11C H 0.5400 0.1116 0.3141 0.047 Uiso 0.608(3) 1 calc R U P A 1
C10B C 0.5626(4) 0.1752(4) 0.3071(4) 0.0242(8) Uiso 0.392(3) 1 d D . P A 2
H10C H 0.5399 0.1285 0.3127 0.029 Uiso 0.392(3) 1 calc R U P A 2
H10D H 0.6274 0.1731 0.3168 0.029 Uiso 0.392(3) 1 calc R U P A 2
O1B O 0.5309(3) 0.2194(2) 0.3675(3) 0.0185(5) Uiso 0.392(3) 1 d D . P A 2
C11B C 0.5339(5) 0.2005(4) 0.2221(4) 0.0314(9) Uiso 0.392(3) 1 d D . P A 2
H11D H 0.4703 0.1957 0.2093 0.047 Uiso 0.392(3) 1 calc R U P A 2
H11E H 0.5630 0.1737 0.1843 0.047 Uiso 0.392(3) 1 calc R U P A 2
H11F H 0.5500 0.2485 0.2182 0.047 Uiso 0.392(3) 1 calc R U P A 2
Cl00 Cl 0.21776(5) 0.68170(4) 1.02450(5) 0.03216(17) Uani 1 1 d . . . . .
Cl1 Cl 0.86001(5) 0.49174(4) 0.86063(4) 0.03251(17) Uani 1 1 d . . . . .
Cl2 Cl 0.78781(6) 0.39837(4) 0.72951(5) 0.03777(19) Uani 1 1 d . . . . .
Cl3 Cl 0.29947(6) 0.76461(5) 0.90518(5) 0.0427(2) Uani 1 1 d . . . . .
O006 O 0.05439(11) 0.33091(9) 0.56896(11) 0.0183(4) Uani 1 1 d . . . . .
O007 O 0.68962(11) 0.64180(9) 0.76444(11) 0.0202(4) Uani 1 1 d . . . . .
O008 O 0.17784(11) 0.21936(9) 0.43140(11) 0.0211(4) Uani 1 1 d . . . . .
O009 O 0.68683(12) 0.35515(9) 0.36719(11) 0.0203(4) Uani 1 1 d . . . . .
O00A O 0.80458(11) 0.55104(9) 0.60716(10) 0.0183(4) Uani 1 1 d . . . . .
O00B O 0.17719(11) 0.52288(10) 0.81123(11) 0.0201(4) Uani 1 1 d . . . . .
O00C O 0.38442(13) 0.58268(10) 0.91034(12) 0.0266(4) Uani 1 1 d . . . . .
N00D N 0.47307(12) 0.49626(10) 0.68185(11) 0.0116(4) Uani 1 1 d . . . . .
N00E N 0.40041(12) 0.35957(10) 0.51974(12) 0.0117(4) Uani 1 1 d . . . . .
N00F N 0.32206(12) 0.42038(10) 0.63706(12) 0.0116(4) Uani 1 1 d . . . . .
N00G N 0.34292(13) 0.49805(10) 0.75291(12) 0.0134(4) Uani 1 1 d . . . . .
N00H N 0.61982(12) 0.52833(10) 0.64994(12) 0.0131(4) Uani 1 1 d . . . . .
N00I N 0.54892(12) 0.43894(10) 0.56057(12) 0.0117(4) Uani 1 1 d . . . . .
N00J N 0.24784(13) 0.33527(10) 0.54318(12) 0.0133(4) Uani 1 1 d . . . . .
N00K N 0.53483(13) 0.35112(11) 0.45480(12) 0.0159(4) Uani 1 1 d . . . . .
C00L C 0.55239(15) 0.53312(12) 0.69323(14) 0.0127(5) Uani 1 1 d . . . . .
C00M C 0.57664(15) 0.40194(12) 0.49694(14) 0.0129(5) Uani 1 1 d . . . . .
C00N C 0.42549(15) 0.51486(12) 0.74415(14) 0.0124(5) Uani 1 1 d . . . . .
C00O C 0.24952(15) 0.38162(12) 0.60263(14) 0.0123(5) Uani 1 1 d . . . . .
C00P C 0.66563(15) 0.42372(12) 0.48311(14) 0.0131(5) Uani 1 1 d . . . . .
C00Q C 0.29447(15) 0.45733(12) 0.70014(14) 0.0129(5) Uani 1 1 d . . . . .
C00R C 0.69297(15) 0.47408(12) 0.54214(14) 0.0138(5) Uani 1 1 d . . . . .
C00S C 0.61793(15) 0.48373(12) 0.58899(14) 0.0120(5) Uani 1 1 d . . . . .
C00T C 0.55498(15) 0.57732(13) 0.76586(14) 0.0146(5) Uani 1 1 d . . . . .
C00U C 0.17159(15) 0.39704(12) 0.64382(14) 0.0140(5) Uani 1 1 d . . . . .
C00V C 0.20038(15) 0.44509(12) 0.70493(14) 0.0134(5) Uani 1 1 d . . . . .
C00W C 0.31964(15) 0.32438(12) 0.50675(14) 0.0126(5) Uani 1 1 d . . . . .
C00X C 0.77917(16) 0.50309(13) 0.54816(14) 0.0154(5) Uani 1 1 d . . . . .
C00Y C 0.14187(16) 0.47637(12) 0.75358(15) 0.0148(5) Uani 1 1 d . . . . .
C00Z C 0.72052(16) 0.40201(13) 0.42519(15) 0.0165(5) Uani 1 1 d . . . . .
C010 C 0.08091(16) 0.37727(13) 0.62955(14) 0.0151(5) Uani 1 1 d . . . . .
C011 C 0.45420(16) 0.33120(13) 0.46736(15) 0.0159(5) Uani 1 1 d . . . . .
C012 C 0.32366(16) 0.26998(13) 0.44568(15) 0.0150(5) Uani 1 1 d . . . . .
C013 C 0.61595(16) 0.62794(13) 0.80079(15) 0.0166(5) Uani 1 1 d . . . . .
C014 C 0.80523(16) 0.43077(14) 0.43186(15) 0.0181(5) Uani 1 1 d . . . . .
H014 H 0.8440 0.4172 0.3954 0.022 Uiso 1 1 calc R U . . .
C015 C 0.47664(16) 0.56313(13) 0.79968(15) 0.0154(5) Uani 1 1 d . . . . .
C016 C 0.05284(16) 0.45740(13) 0.73808(15) 0.0174(5) Uani 1 1 d . . . . .
H016 H 0.0118 0.4774 0.7685 0.021 Uiso 1 1 calc R U . . .
C017 C 0.26290(16) 0.21886(13) 0.41179(15) 0.0171(5) Uani 1 1 d . . . . .
C018 C 0.45808(17) 0.59521(14) 0.87196(16) 0.0193(5) Uani 1 1 d . . . . .
C019 C 0.83376(16) 0.47961(13) 0.49208(15) 0.0171(5) Uani 1 1 d . . . . .
H019 H 0.8915 0.4972 0.4949 0.021 Uiso 1 1 calc R U . . .
C01A C 0.02347(16) 0.40896(13) 0.67777(15) 0.0178(5) Uani 1 1 d . . . . .
H01A H -0.0369 0.3973 0.6694 0.021 Uiso 1 1 calc R U . . .
C01B C 0.40895(16) 0.27411(14) 0.42188(16) 0.0195(5) Uani 1 1 d . . . . .
C01C C 0.89297(16) 0.58019(14) 0.60706(16) 0.0203(5) Uani 1 1 d . . . . .
H01B H 0.8973 0.6031 0.5554 0.024 Uiso 1 1 calc R U . . .
H22 H 0.9378 0.5438 0.6148 0.024 Uiso 1 1 calc R U . . .
C01D C -0.03531(16) 0.30424(14) 0.56495(17) 0.0218(6) Uani 1 1 d . . . . .
H01D H -0.0517 0.2814 0.5127 0.026 Uiso 1 1 calc R U . . .
H01E H -0.0764 0.3425 0.5685 0.026 Uiso 1 1 calc R U . . .
C01E C 0.59519(17) 0.66131(14) 0.87086(16) 0.0206(5) Uani 1 1 d . . . . .
H01F H 0.6332 0.6957 0.8949 0.025 Uiso 1 1 calc R U . . .
C01F C 0.37144(18) 0.51224(15) 0.93705(16) 0.0247(6) Uani 1 1 d . . . . .
H01G H 0.4247 0.4849 0.9329 0.030 Uiso 1 1 calc R U . . .
H01H H 0.3217 0.4911 0.9025 0.030 Uiso 1 1 calc R U . . .
C01H C 0.51895(18) 0.64437(14) 0.90574(16) 0.0226(6) Uani 1 1 d . . . . .
H01I H 0.5085 0.6669 0.9535 0.027 Uiso 1 1 calc R U . . .
C01I C 0.29383(18) 0.17139(14) 0.35908(16) 0.0234(6) Uani 1 1 d . . . . .
H01J H 0.2563 0.1355 0.3382 0.028 Uiso 1 1 calc R U . . .
C01J C 0.74478(18) 0.69925(14) 0.79814(18) 0.0250(6) Uani 1 1 d . . . . .
H01K H 0.7064 0.7363 0.8130 0.030 Uiso 1 1 calc R U . . .
H01L H 0.7785 0.7171 0.7564 0.030 Uiso 1 1 calc R U . . .
C01K C 0.08811(18) 0.53372(17) 0.92436(17) 0.0281(6) Uani 1 1 d . . . . .
H01M H 0.0551 0.4921 0.9089 0.042 Uiso 1 1 calc R U . . .
H01N H 0.0508 0.5656 0.9493 0.042 Uiso 1 1 calc R U . . .
H01O H 0.1397 0.5224 0.9626 0.042 Uiso 1 1 calc R U . . .
C01L C 0.77019(17) 0.47624(15) 0.78254(16) 0.0239(6) Uani 1 1 d . . . . .
H6AA H 0.7647 0.5148 0.7444 0.029 Uiso 1 1 calc R U . . .
H H 0.7149 0.4728 0.8064 0.029 Uiso 1 1 calc R U . . .
C01M C 0.8047(2) 0.29202(15) 0.30744(18) 0.0275(6) Uani 1 1 d . . . . .
H01P H 0.8337 0.2890 0.2591 0.041 Uiso 1 1 calc R U . . .
H01Q H 0.7784 0.2480 0.3175 0.041 Uiso 1 1 calc R U . . .
H01R H 0.8479 0.3042 0.3533 0.041 Uiso 1 1 calc R U . . .
C01N C 0.11753(17) 0.56672(14) 0.84946(16) 0.0221(6) Uani 1 1 d . . . . .
H01S H 0.0653 0.5768 0.8104 0.026 Uiso 1 1 calc R U . . .
H01T H 0.1473 0.6103 0.8648 0.026 Uiso 1 1 calc R U . . .
C01O C 0.90744(18) 0.63152(15) 0.67614(18) 0.0265(6) Uani 1 1 d . . . . .
H01U H 0.8656 0.6690 0.6657 0.040 Uiso 1 1 calc R U . . .
H01V H 0.9673 0.6494 0.6805 0.040 Uiso 1 1 calc R U . . .
H01W H 0.8987 0.6089 0.7264 0.040 Uiso 1 1 calc R U . . .
C01P C 0.11854(18) 0.16829(15) 0.39053(19) 0.0284(6) Uani 1 1 d . . . . .
H01X H 0.1397 0.1219 0.4058 0.034 Uiso 1 1 calc R U . . .
H01Y H 0.1158 0.1731 0.3317 0.034 Uiso 1 1 calc R U . . .
C01Q C 0.73268(18) 0.34681(14) 0.29553(16) 0.0212(5) Uani 1 1 d . . . . .
H16 H 0.7593 0.3908 0.2833 0.025 Uiso 1 1 calc R U . . .
H8 H 0.6894 0.3343 0.2490 0.025 Uiso 1 1 calc R U . . .
C01R C 0.31760(19) 0.72089(15) 0.99999(19) 0.0291(6) Uani 1 1 d . . . . .
H15 H 0.3397 0.7536 1.0426 0.035 Uiso 1 1 calc R U . . .
H7 H 0.3629 0.6854 0.9978 0.035 Uiso 1 1 calc R U . . .
C01S C -0.04403(19) 0.25308(16) 0.63352(19) 0.0301(7) Uani 1 1 d . . . . .
H14 H -0.0037 0.2150 0.6300 0.045 Uiso 1 1 calc R U . . .
H6 H -0.1043 0.2360 0.6286 0.045 Uiso 1 1 calc R U . . .
H21 H -0.0297 0.2759 0.6853 0.045 Uiso 1 1 calc R U . . .
C01T C 0.80875(19) 0.67915(17) 0.87205(19) 0.0330(7) Uani 1 1 d . . . . .
H13 H 0.7762 0.6583 0.9121 0.050 Uiso 1 1 calc R U . . .
H5 H 0.8394 0.7197 0.8949 0.050 Uiso 1 1 calc R U . . .
H20 H 0.8515 0.6465 0.8564 0.050 Uiso 1 1 calc R U . . .
C01U C 0.02745(19) 0.17988(17) 0.4161(2) 0.0356(7) Uani 1 1 d . . . . .
H12 H 0.0312 0.1759 0.4745 0.053 Uiso 1 1 calc R U . . .
H4 H -0.0134 0.1457 0.3906 0.053 Uiso 1 1 calc R U . . .
H19 H 0.0065 0.2254 0.3994 0.053 Uiso 1 1 calc R U . . .
C01V C 0.37929(19) 0.17555(17) 0.33626(19) 0.0336(7) Uani 1 1 d . . . . .
H2AA H 0.3974 0.1424 0.3009 0.040 Uiso 1 1 calc R U . . .
C9 C 0.43829(19) 0.22830(18) 0.3652(2) 0.0369(8) Uani 1 1 d D . . . .
C01X C 0.3527(2) 0.5137(2) 1.02394(19) 0.0431(9) Uani 1 1 d . . . . .
H11 H 0.4035 0.5322 1.0582 0.065 Uiso 1 1 calc R U . . .
H3 H 0.3411 0.4673 1.0413 0.065 Uiso 1 1 calc R U . . .
H18 H 0.3014 0.5423 1.0280 0.065 Uiso 1 1 calc R U . . .
Ni1 Ni 0.43596(2) 0.42913(2) 0.59946(2) 0.01037(8) 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
O1 C9 1.398(4) . ?
O1 C10 1.440(5) . ?
C10 C11 1.495(6) . ?
C10B O1B 1.439(7) . ?
C10B C11B 1.493(8) . ?
O1B C9 1.403(5) . ?
Cl00 C01R 1.778(3) . ?
Cl1 C01L 1.767(3) . ?
Cl2 C01L 1.774(3) . ?
Cl3 C01R 1.765(3) . ?
O006 C010 1.360(3) . ?
O006 C01D 1.441(3) . ?
O007 C013 1.357(3) . ?
O007 C01J 1.451(3) . ?
O008 C017 1.364(3) . ?
O008 C01P 1.436(3) . ?
O009 C00Z 1.364(3) . ?
O009 C01Q 1.455(3) . ?
O00A C00X 1.359(3) . ?
O00A C01C 1.447(3) . ?
O00B C00Y 1.363(3) . ?
O00B C01N 1.439(3) . ?
O00C C018 1.371(3) . ?
O00C C01F 1.448(3) . ?
N00D C00N 1.376(3) . ?
N00D C00L 1.383(3) . ?
N00D Ni1 1.9055(19) . ?
N00E C011 1.374(3) . ?
N00E C00W 1.386(3) . ?
N00E Ni1 1.9040(19) . ?
N00F C00Q 1.370(3) . ?
N00F C00O 1.383(3) . ?
N00F Ni1 1.9097(19) . ?
N00G C00N 1.313(3) . ?
N00G C00Q 1.319(3) . ?
N00H C00S 1.320(3) . ?
N00H C00L 1.321(3) . ?
N00I C00M 1.378(3) . ?
N00I C00S 1.385(3) . ?
N00I Ni1 1.9077(19) . ?
N00J C00W 1.323(3) . ?
N00J C00O 1.324(3) . ?
N00K C00M 1.313(3) . ?
N00K C011 1.318(3) . ?
C00L C00T 1.466(3) . ?
C00M C00P 1.453(3) . ?
C00N C015 1.453(3) . ?
C00O C00U 1.464(3) . ?
C00P C00R 1.397(3) . ?
C00P C00Z 1.408(3) . ?
C00Q C00V 1.451(3) . ?
C00R C00X 1.407(3) . ?
C00R C00S 1.464(3) . ?
C00T C015 1.399(3) . ?
C00T C013 1.410(3) . ?
C00U C00V 1.395(3) . ?
C00U C010 1.410(3) . ?
C00V C00Y 1.404(3) . ?
C00W C012 1.460(3) . ?
C00X C019 1.392(3) . ?
C00Y C016 1.383(3) . ?
C00Z C014 1.384(3) . ?
C010 C01A 1.392(4) . ?
C011 C01B 1.450(3) . ?
C012 C01B 1.396(3) . ?
C012 C017 1.410(3) . ?
C013 C01E 1.393(4) . ?
C014 C019 1.394(4) . ?
C015 C018 1.403(3) . ?
C016 C01A 1.393(4) . ?
C017 C01I 1.384(4) . ?
C018 C01H 1.384(4) . ?
C01B C9 1.399(4) . ?
C01C C01O 1.502(4) . ?
C01D C01S 1.518(4) . ?
C01E C01H 1.391(4) . ?
C01F C01X 1.497(4) . ?
C01I C01V 1.392(4) . ?
C01J C01T 1.502(4) . ?
C01K C01N 1.507(4) . ?
C01M C01Q 1.509(4) . ?
C01P C01U 1.506(4) . ?
C01V C9 1.393(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C10 118.1(3) . . ?
O1 C10 C11 112.4(4) . . ?
O1B C10B C11B 112.0(5) . . ?
C9 O1B C10B 118.3(4) . . ?
C010 O006 C01D 116.83(19) . . ?
C013 O007 C01J 116.3(2) . . ?
C017 O008 C01P 115.5(2) . . ?
C00Z O009 C01Q 118.0(2) . . ?
C00X O00A C01C 115.84(19) . . ?
C00Y O00B C01N 118.80(19) . . ?
C018 O00C C01F 117.1(2) . . ?
C00N N00D C00L 107.01(19) . . ?
C00N N00D Ni1 125.16(16) . . ?
C00L N00D Ni1 127.79(16) . . ?
C011 N00E C00W 106.77(19) . . ?
C011 N00E Ni1 125.29(15) . . ?
C00W N00E Ni1 127.79(16) . . ?
C00Q N00F C00O 106.79(19) . . ?
C00Q N00F Ni1 125.26(16) . . ?
C00O N00F Ni1 127.69(16) . . ?
C00N N00G C00Q 121.7(2) . . ?
C00S N00H C00L 121.1(2) . . ?
C00M N00I C00S 106.84(19) . . ?
C00M N00I Ni1 125.37(15) . . ?
C00S N00I Ni1 127.80(16) . . ?
C00W N00J C00O 120.4(2) . . ?
C00M N00K C011 121.5(2) . . ?
N00H C00L N00D 127.2(2) . . ?
N00H C00L C00T 122.9(2) . . ?
N00D C00L C00T 109.8(2) . . ?
N00K C00M N00I 128.0(2) . . ?
N00K C00M C00P 121.4(2) . . ?
N00I C00M C00P 110.5(2) . . ?
N00G C00N N00D 127.9(2) . . ?
N00G C00N C015 121.4(2) . . ?
N00D C00N C015 110.5(2) . . ?
N00J C00O N00F 127.2(2) . . ?
N00J C00O C00U 122.8(2) . . ?
N00F C00O C00U 109.9(2) . . ?
C00R C00P C00Z 122.2(2) . . ?
C00R C00P C00M 106.6(2) . . ?
C00Z C00P C00M 131.2(2) . . ?
N00G C00Q N00F 127.8(2) . . ?
N00G C00Q C00V 121.4(2) . . ?
N00F C00Q C00V 110.8(2) . . ?
C00P C00R C00X 120.7(2) . . ?
C00P C00R C00S 106.1(2) . . ?
C00X C00R C00S 133.2(2) . . ?
N00H C00S N00I 127.1(2) . . ?
N00H C00S C00R 123.0(2) . . ?
N00I C00S C00R 110.0(2) . . ?
C015 C00T C013 120.8(2) . . ?
C015 C00T C00L 106.2(2) . . ?
C013 C00T C00L 132.9(2) . . ?
C00V C00U C010 120.2(2) . . ?
C00V C00U C00O 106.1(2) . . ?
C010 C00U C00O 133.6(2) . . ?
C00U C00V C00Y 122.5(2) . . ?
C00U C00V C00Q 106.4(2) . . ?
C00Y C00V C00Q 130.9(2) . . ?
N00J C00W N00E 127.5(2) . . ?
N00J C00W C012 122.5(2) . . ?
N00E C00W C012 110.0(2) . . ?
O00A C00X C019 124.1(2) . . ?
O00A C00X C00R 119.4(2) . . ?
C019 C00X C00R 116.5(2) . . ?
O00B C00Y C016 125.7(2) . . ?
O00B C00Y C00V 117.6(2) . . ?
C016 C00Y C00V 116.7(2) . . ?
O009 C00Z C014 125.1(2) . . ?
O009 C00Z C00P 118.3(2) . . ?
C014 C00Z C00P 116.5(2) . . ?
O006 C010 C01A 124.2(2) . . ?
O006 C010 C00U 119.0(2) . . ?
C01A C010 C00U 116.7(2) . . ?
N00K C011 N00E 128.1(2) . . ?
N00K C011 C01B 121.4(2) . . ?
N00E C011 C01B 110.5(2) . . ?
C01B C012 C017 120.2(2) . . ?
C01B C012 C00W 106.1(2) . . ?
C017 C012 C00W 133.7(2) . . ?
O007 C013 C01E 124.2(2) . . ?
O007 C013 C00T 118.9(2) . . ?
C01E C013 C00T 116.9(2) . . ?
C00Z C014 C019 121.5(2) . . ?
C00T C015 C018 121.8(2) . . ?
C00T C015 C00N 106.3(2) . . ?
C018 C015 C00N 131.9(2) . . ?
C00Y C016 C01A 121.2(2) . . ?
O008 C017 C01I 124.0(2) . . ?
O008 C017 C012 118.9(2) . . ?
C01I C017 C012 117.1(2) . . ?
O00C C018 C01H 118.0(2) . . ?
O00C C018 C015 125.4(2) . . ?
C01H C018 C015 116.6(2) . . ?
C00X C019 C014 122.6(2) . . ?
C010 C01A C016 122.6(2) . . ?
C012 C01B C9 122.4(2) . . ?
C012 C01B C011 106.6(2) . . ?
C9 C01B C011 130.9(2) . . ?
O00A C01C C01O 107.2(2) . . ?
O006 C01D C01S 111.7(2) . . ?
C01H C01E C013 121.6(2) . . ?
O00C C01F C01X 108.9(2) . . ?
C018 C01H C01E 122.3(2) . . ?
C017 C01I C01V 122.2(2) . . ?
O007 C01J C01T 112.9(2) . . ?
Cl1 C01L Cl2 110.59(14) . . ?
O00B C01N C01K 112.4(2) . . ?
O008 C01P C01U 107.6(2) . . ?
O009 C01Q C01M 112.5(2) . . ?
Cl3 C01R Cl00 111.52(16) . . ?
C01I C01V C9 121.5(3) . . ?
C01V C9 O1 125.8(3) . . ?
C01V C9 C01B 116.4(3) . . ?
O1 C9 C01B 116.7(3) . . ?
C01V C9 O1B 120.6(3) . . ?
C01B C9 O1B 117.4(3) . . ?
N00E Ni1 N00D 178.01(8) . . ?
N00E Ni1 N00I 91.18(8) . . ?
N00D Ni1 N00I 88.91(8) . . ?
N00E Ni1 N00F 88.76(8) . . ?
N00D Ni1 N00F 91.19(8) . . ?
N00I Ni1 N00F 179.06(9) . . ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_last_a
_database_code_depnum_ccdc_archive 'CCDC 1996291'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C70 H95.75 Cr N8 O13'
_chemical_formula_weight         1309.29

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.759(2)
_cell_length_b                   24.050(3)
_cell_length_c                   22.8653(15)
_cell_angle_alpha                90
_cell_angle_beta                 134.27
_cell_angle_gamma                90
_cell_volume                     12900.4(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6406
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      22.6

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             5598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39134
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.213
_diffrn_reflns_theta_max         24.106
_diffrn_reflns_theta_full        24.106
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             9675
_reflns_number_gt                6131
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1839P)²+45.1028P] 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         9675
_refine_ls_number_parameters     746
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3086
_refine_ls_wR_factor_gt          0.2722
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.002

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 0.4528(2) 0.4146(2) 0.5345(3) 0.0236(13) Uani 1 1 d . . . . .
C2 C 0.3908(2) 0.4892(2) 0.4578(3) 0.0225(13) Uani 1 1 d . . . . .
C3 C 0.3924(2) 0.5666(2) 0.4040(4) 0.0247(13) Uani 1 1 d . . . . .
C4 C 0.3401(2) 0.5679(2) 0.3845(3) 0.0242(13) Uani 1 1 d . . . . .
C5 C 0.3391(2) 0.5199(2) 0.4179(3) 0.0237(13) Uani 1 1 d . . . . .
C6 C 0.2922(3) 0.5091(2) 0.4078(4) 0.0294(14) Uani 1 1 d . . . . .
C7 C 0.2478(3) 0.5470(3) 0.3630(4) 0.0367(16) Uani 1 1 d . . . . .
H7 H 0.2158 0.5403 0.3554 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2482(3) 0.5948(3) 0.3282(4) 0.0352(15) Uani 1 1 d . . . . .
H8 H 0.2163 0.6192 0.2963 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2951(3) 0.6066(2) 0.3403(4) 0.0296(14) Uani 1 1 d . . . . .
C10 C 0.2573(6) 0.4581(5) 0.4561(8) 0.038(3) Uiso 0.5 1 d . . P . .
C11 C 0.2808(4) 0.4943(4) 0.5303(6) 0.075(3) Uani 1 1 d . . . . .
C12 C 0.2626(3) 0.6980(3) 0.2830(6) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.2560 0.7039 0.3187 0.077 Uiso 1 1 calc R U . . .
H12B H 0.2255 0.6903 0.2268 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2904(4) 0.7484(3) 0.2839(7) 0.073(3) Uani 1 1 d . . . . .
H13A H 0.3257 0.7569 0.3402 0.109 Uiso 1 1 calc R U . . .
H13B H 0.2644 0.7802 0.2605 0.109 Uiso 1 1 calc R U . . .
H13C H 0.2991 0.7408 0.2514 0.109 Uiso 1 1 calc R U . . .
C14 C 0.4568(2) 0.6044(2) 0.4013(3) 0.0235(13) Uani 1 1 d . . . . .
C15 C 0.4732(2) 0.6468(2) 0.3757(4) 0.0254(13) Uani 1 1 d . . . . .
C16 C 0.4439(3) 0.6915(3) 0.3209(4) 0.0351(15) Uani 1 1 d . . . . .
C17 C 0.4741(3) 0.7278(3) 0.3159(4) 0.0402(17) Uani 1 1 d . . . . .
H17 H 0.4548 0.7580 0.2784 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5327(3) 0.7207(3) 0.3651(4) 0.0384(16) Uani 1 1 d . . . . .
H18 H 0.5529 0.7474 0.3629 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5615(3) 0.6757(3) 0.4169(4) 0.0341(15) Uani 1 1 d . . . . .
C20 C 0.5308(2) 0.6375(2) 0.4203(4) 0.0261(13) Uani 1 1 d . . . . .
C21 C 0.6537(3) 0.7138(4) 0.4918(6) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.6463 0.7422 0.5148 0.097 Uiso 1 1 calc R U . . .
H21B H 0.6454 0.7303 0.4447 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7143(3) 0.6951(4) 0.5551(6) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.7203 0.6732 0.5968 0.120 Uiso 1 1 calc R U . . .
H22B H 0.7395 0.7276 0.5807 0.120 Uiso 1 1 calc R U . . .
H22C H 0.7229 0.6721 0.5295 0.120 Uiso 1 1 calc R U . . .
C23 C 0.3494(3) 0.6562(4) 0.2135(6) 0.081(3) Uani 1 1 d . . . . .
C24 C 0.3368(6) 0.6704(6) 0.1409(9) 0.048(4) Uiso 0.5 1 d . . P . .
C25 C 0.3303(3) 0.1759(3) 0.1462(4) 0.0313(15) Uani 1 1 d . . . . .
C26 C 0.3069(3) 0.1410(2) 0.0353(4) 0.0326(15) Uani 1 1 d . . . . .
C27 C 0.2444(3) 0.1659(3) -0.1022(4) 0.0349(16) Uani 1 1 d . . . . .
C28 C 0.3457(3) 0.1012(3) 0.1016(4) 0.0382(16) Uani 1 1 d . . . . .
C29 C 0.3581(2) 0.1230(3) 0.1703(4) 0.0335(15) Uani 1 1 d . . . . .
C30 C 0.3892(3) 0.0905(3) 0.2417(4) 0.0413(17) Uani 1 1 d . . . . .
C31 C 0.4080(3) 0.0384(3) 0.2441(5) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.4275 0.0155 0.2909 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3981(3) 0.0189(3) 0.1763(5) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.4129 -0.0162 0.1796 0.070 Uiso 1 1 calc R U . . .
C33 C 0.3676(3) 0.0501(3) 0.1057(5) 0.0481(19) Uani 1 1 d . . . . .
C34 C 0.3828(4) 0.0589(4) 0.0200(6) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.3812 0.0990 0.0280 0.091 Uiso 1 1 calc R U . . .
H34B H 0.3603 0.0529 -0.0386 0.091 Uiso 1 1 calc R U . . .
C35 C 0.4418(5) 0.0431(6) 0.0681(9) 0.136(6) Uani 1 1 d . . . . .
H35A H 0.4664 0.0601 0.1224 0.204 Uiso 1 1 calc R U . . .
H35B H 0.4533 0.0560 0.0407 0.204 Uiso 1 1 calc R U . . .
H35C H 0.4454 0.0025 0.0737 0.204 Uiso 1 1 calc R U . . .
C36 C 0.4090(4) 0.0715(4) 0.3626(6) 0.074(3) Uani 1 1 d . . . . .
H36A H 0.4486 0.0578 0.3985 0.089 Uiso 1 1 calc R U . . .
H36B H 0.3827 0.0393 0.3342 0.089 Uiso 1 1 calc R U . . .
C37 C 0.4012(5) 0.1022(5) 0.4118(6) 0.087(3) Uani 1 1 d . . . . .
H37A H 0.4345 0.1259 0.4523 0.131 Uiso 1 1 calc R U . . .
H37B H 0.3972 0.0754 0.4398 0.131 Uiso 1 1 calc R U . . .
H37C H 0.3669 0.1254 0.3753 0.131 Uiso 1 1 calc R U . . .
C38 C 0.3118(3) 0.2600(3) 0.1766(4) 0.0312(15) Uani 1 1 d . . . . .
C39 C 0.3187(3) 0.2973(3) 0.2321(4) 0.0346(16) Uani 1 1 d . . . . .
C40 C 0.2839(3) 0.3440(3) 0.1860(4) 0.0375(16) Uani 1 1 d . . . . .
C41 C 0.2809(3) 0.3887(3) 0.2226(4) 0.0422(17) Uani 1 1 d . . . . .
C42 C 0.3116(3) 0.3830(3) 0.3055(5) 0.0482(19) Uani 1 1 d . . . . .
H42 H 0.3088 0.4114 0.3314 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3455(3) 0.3378(3) 0.3506(4) 0.0436(18) Uani 1 1 d . . . . .
H43 H 0.3658 0.3358 0.4068 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3504(3) 0.2949(3) 0.3153(4) 0.0415(17) Uani 1 1 d . . . . .
C45 C 0.4331(4) 0.2413(4) 0.3813(5) 0.065(2) Uani 1 1 d . . . . .
H45A H 0.4336 0.2672 0.3480 0.078 Uiso 1 1 calc R U . . .
H45B H 0.4338 0.2029 0.3664 0.078 Uiso 1 1 calc R U . . .
C46 C 0.4849(4) 0.2507(4) 0.4690(5) 0.073(3) Uani 1 1 d . . . . .
H46A H 0.4850 0.2890 0.4838 0.109 Uiso 1 1 calc R U . . .
H46B H 0.5189 0.2445 0.4791 0.109 Uiso 1 1 calc R U . . .
H46C H 0.4850 0.2248 0.5022 0.109 Uiso 1 1 calc R U . . .
C47 C 0.2606(4) 0.4841(3) 0.2165(5) 0.062(2) Uani 1 1 d . . . . .
H47A H 0.3019 0.4882 0.2656 0.074 Uiso 1 1 calc R U . . .
H47B H 0.2404 0.4838 0.2343 0.074 Uiso 1 1 calc R U . . .
C48 C 0.2402(5) 0.5313(4) 0.1601(6) 0.089(3) Uani 1 1 d . . . . .
H48A H 0.2561 0.5284 0.1366 0.133 Uiso 1 1 calc R U . . .
H48B H 0.2524 0.5664 0.1901 0.133 Uiso 1 1 calc R U . . .
H48C H 0.1984 0.5303 0.1162 0.133 Uiso 1 1 calc R U . . .
C49 C 0.5227(4) 0.6004(3) 0.6059(5) 0.059(2) Uani 1 1 d . . . . .
H49A H 0.4812 0.6079 0.5645 0.071 Uiso 1 1 calc R U . . .
H49B H 0.5410 0.6247 0.5948 0.071 Uiso 1 1 calc R U . . .
C50 C 0.5475(3) 0.6109(3) 0.6904(5) 0.0514(19) Uani 1 1 d . . . . .
H50A H 0.5624 0.6493 0.7084 0.062 Uiso 1 1 calc R U . . .
H50B H 0.5186 0.6050 0.6924 0.062 Uiso 1 1 calc R U . . .
C51 C 0.5943(3) 0.5696(3) 0.7419(4) 0.0461(18) Uani 1 1 d . . . . .
H51A H 0.6004 0.5586 0.7893 0.055 Uiso 1 1 calc R U . . .
H51B H 0.6303 0.5849 0.7622 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5748(3) 0.5206(3) 0.6866(4) 0.051(2) Uani 1 1 d . . . . .
H52A H 0.6073 0.5034 0.6984 0.061 Uiso 1 1 calc R U . . .
H52B H 0.5567 0.4922 0.6939 0.061 Uiso 1 1 calc R U . . .
C53 C 0.3289(3) 0.3484(3) 0.0424(5) 0.056(2) Uani 1 1 d . . . . .
H53A H 0.3304 0.3596 0.0855 0.067 Uiso 1 1 calc R U . . .
H53B H 0.2995 0.3709 -0.0071 0.067 Uiso 1 1 calc R U . . .
C54 C 0.3856(3) 0.3560(3) 0.0707(5) 0.0504(19) Uani 1 1 d . . . . .
H54A H 0.4167 0.3534 0.1309 0.060 Uiso 1 1 calc R U . . .
H54B H 0.3879 0.3925 0.0532 0.060 Uiso 1 1 calc R U . . .
C55 C 0.3893(3) 0.3096(3) 0.0310(5) 0.0427(17) Uani 1 1 d . . . . .
H55A H 0.4294 0.2983 0.0648 0.051 Uiso 1 1 calc R U . . .
H55B H 0.3724 0.3207 -0.0238 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3556(4) 0.2631(4) 0.0247(6) 0.066(2) Uani 1 1 d . . . . .
H56A H 0.3349 0.2417 -0.0263 0.079 Uiso 1 1 calc R U . . .
H56B H 0.3811 0.2375 0.0718 0.079 Uiso 1 1 calc R U . . .
C61 C 0.4484(5) 0.4981(5) 0.6699(6) 0.162(6) Uiso 1 1 d D . . . .
C62 C 0.4405(4) 0.4411(4) 0.6814(7) 0.174(7) Uiso 1 1 d D . . . .
C63 C 0.5000 0.4214(4) 0.7500 0.083(4) Uiso 1 2 d DS . P . .
C64 C 0.5262(8) 0.4692(4) 0.8033(6) 0.162(6) Uiso 0.5 1 d D . P . .
C65 C 0.3807(10) 0.9272(10) 0.3501(17) 0.44(3) Uiso 1 1 d D . . . .
H65A H 0.3647 0.9652 0.3340 0.532 Uiso 1 1 calc R U . . .
H65B H 0.3865 0.9149 0.3968 0.532 Uiso 1 1 calc R U . . .
C66 C 0.3443(6) 0.8887(9) 0.2817(12) 0.222(10) Uiso 1 1 d D . . . .
H66A H 0.3283 0.9062 0.2301 0.266 Uiso 1 1 calc R U . . .
H66B H 0.3128 0.8748 0.2750 0.266 Uiso 1 1 calc R U . . .
C67 C 0.3842(9) 0.8441(6) 0.3068(15) 0.318(16) Uiso 1 1 d D . . . .
H67A H 0.3918 0.8200 0.3486 0.382 Uiso 1 1 calc R U . . .
H67B H 0.3694 0.8210 0.2595 0.382 Uiso 1 1 calc R U . . .
C68 C 0.4350(7) 0.8741(8) 0.3401(11) 0.183(7) Uiso 1 1 d D . . . .
H68A H 0.4698 0.8528 0.3849 0.219 Uiso 1 1 calc R U . . .
H68B H 0.4349 0.8812 0.2973 0.219 Uiso 1 1 calc R U . . .
C69 C 0.5555(5) 0.8656(7) 0.3404(8) 0.193(8) Uiso 1 1 d D . . . .
H69A H 0.5467 0.8996 0.3089 0.231 Uiso 1 1 calc R U . . .
H69B H 0.5195 0.8467 0.3151 0.231 Uiso 1 1 calc R U . . .
C70 C 0.5892(6) 0.8780(7) 0.4247(9) 0.192(8) Uiso 1 1 d D . . . .
H70A H 0.5793 0.9153 0.4302 0.231 Uiso 1 1 calc R U . . .
H70B H 0.5822 0.8502 0.4488 0.231 Uiso 1 1 calc R U . . .
C71 C 0.6477(5) 0.8767(6) 0.4654(7) 0.152(6) Uiso 1 1 d D . . . .
H71A H 0.6701 0.8526 0.5144 0.182 Uiso 1 1 calc R U . . .
H71B H 0.6642 0.9146 0.4827 0.182 Uiso 1 1 calc R U . . .
C72 C 0.6489(4) 0.8546(5) 0.4075(7) 0.119(4) Uiso 1 1 d D . . . .
H72A H 0.6796 0.8268 0.4336 0.143 Uiso 1 1 calc R U . . .
H72B H 0.6542 0.8846 0.3837 0.143 Uiso 1 1 calc R U . . .
C73 C 0.4961(4) 0.1919(3) 0.2983(6) 0.078(3) Uiso 1 1 d D . . . .
H73A H 0.4624 0.1816 0.2884 0.093 Uiso 1 1 calc R U . . .
H73B H 0.5308 0.1881 0.3573 0.093 Uiso 1 1 calc R U . . .
C74 C 0.4906(6) 0.2475(4) 0.2703(8) 0.120(4) Uiso 1 1 d D . . . .
H74A H 0.4504 0.2597 0.2323 0.144 Uiso 1 1 calc R U . . .
H74B H 0.5141 0.2734 0.3172 0.144 Uiso 1 1 calc R U . . .
C10B C 0.3199(7) 0.4622(6) 0.5182(10) 0.050 Uiso 0.5 1 d . . P . .
C24B C 0.2933(6) 0.6611(6) 0.1357(9) 0.050 Uiso 0.5 1 d . . P . .
Cr1 Cr 0.5000 0.5000 0.5000 0.0210(4) Uani 1 2 d S . P . .
Cr2 Cr 0.2500 0.2500 0.0000 0.0290(4) Uani 1 2 d S . P . .
N1 N 0.49857(19) 0.43226(18) 0.5464(3) 0.0223(11) Uani 1 1 d . . . . .
N2 N 0.40470(19) 0.44006(18) 0.4953(3) 0.0242(11) Uani 1 1 d . . . . .
N3 N 0.42248(19) 0.51955(19) 0.4495(3) 0.0236(11) Uani 1 1 d . . . . .
N4 N 0.4072(2) 0.60466(19) 0.3789(3) 0.0270(11) Uani 1 1 d . . . . .
N5 N 0.2262(2) 0.2165(2) -0.0986(3) 0.0319(12) Uani 1 1 d . . . . .
N6 N 0.2817(2) 0.1311(2) -0.0410(3) 0.0342(13) Uani 1 1 d . . . . .
N7 N 0.2993(2) 0.1851(2) 0.0648(3) 0.0310(12) Uani 1 1 d . . . . .
N8 N 0.3366(2) 0.2106(2) 0.1981(3) 0.0326(12) Uani 1 1 d . . . . .
O1 O 0.2909(2) 0.46185(18) 0.4399(3) 0.0435(12) Uani 1 1 d . . . . .
O2 O 0.30105(18) 0.65262(17) 0.3124(3) 0.0380(11) Uani 1 1 d . . . . .
O3 O 0.61870(18) 0.66627(17) 0.4664(3) 0.0407(11) Uani 1 1 d . . . . .
O4 O 0.3869(2) 0.7016(2) 0.2729(3) 0.0555(15) Uani 1 1 d . . . . .
O5 O 0.53347(17) 0.54296(16) 0.6035(2) 0.0287(10) Uani 1 1 d . . . . .
O6 O 0.3577(2) 0.0277(2) 0.0417(3) 0.0618(15) Uani 1 1 d . . . . .
O7 O 0.3960(2) 0.1117(2) 0.3036(3) 0.0462(12) Uani 1 1 d . . . . .
O8 O 0.3830(2) 0.2493(2) 0.3628(3) 0.0565(14) Uani 1 1 d . . . . .
O9 O 0.2503(2) 0.4335(2) 0.1762(3) 0.0548(14) Uani 1 1 d . . . . .
O10 O 0.31647(17) 0.28965(17) 0.0246(3) 0.0342(10) Uani 1 1 d . . . . .
O11 O 0.5000 0.5157(3) 0.7500 0.064(2) Uiso 1 2 d DS . P . .
O12 O 0.4331(7) 0.9246(7) 0.3696(10) 0.279(8) Uiso 1 1 d D . . . .
O13 O 0.5931(3) 0.8291(3) 0.3461(4) 0.0795(18) Uiso 1 1 d D . . . .
O14 O 0.5000 0.1575(4) 0.2500 0.115(4) Uiso 1 2 d DS . P . .


_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 N2 1.300(7) . ?
C1 N1 1.392(7) . ?
C1 C20 1.466(8) 5_666 ?
C2 N2 1.340(7) . ?
C2 N3 1.384(7) . ?
C2 C5 1.446(8) . ?
C3 N4 1.338(7) . ?
C3 N3 1.379(7) . ?
C3 C4 1.438(8) . ?
C4 C5 1.399(8) . ?
C4 C9 1.407(8) . ?
C5 C6 1.410(8) . ?
C6 O1 1.370(7) . ?
C6 C7 1.383(8) . ?
C7 C8 1.405(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(8) . ?
C8 H8 0.9500 . ?
C9 O2 1.357(7) . ?
C10 O1 1.384(13) . ?
C10 C10B 1.47(2) . ?
C10 C11 1.552(16) . ?
C11 C10B 1.677(17) . ?
C12 O2 1.431(8) . ?
C12 C13 1.508(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N4 1.321(7) . ?
C14 N1 1.380(7) 5_666 ?
C14 C15 1.452(8) . ?
C15 C20 1.400(8) . ?
C15 C16 1.402(8) . ?
C16 O4 1.373(7) . ?
C16 C17 1.384(9) . ?
C17 C18 1.401(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(9) . ?
C18 H18 0.9500 . ?
C19 O3 1.374(7) . ?
C19 C20 1.405(8) . ?
C20 C1 1.466(8) 5_666 ?
C21 O3 1.424(9) . ?
C21 C22 1.493(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24B 1.412(17) . ?
C23 C24 1.441(17) . ?
C23 O4 1.488(11) . ?
C25 N8 1.345(8) . ?
C25 N7 1.379(8) . ?
C25 C29 1.432(9) . ?
C26 N6 1.330(8) . ?
C26 N7 1.370(8) . ?
C26 C28 1.463(10) . ?
C27 N6 1.328(9) . ?
C27 N5 1.383(8) . ?
C27 C40 1.452(9) 7 ?
C28 C33 1.392(10) . ?
C28 C29 1.421(9) . ?
C29 C30 1.411(10) . ?
C30 O7 1.368(8) . ?
C30 C31 1.380(10) . ?
C31 C32 1.423(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(11) . ?
C32 H32 0.9500 . ?
C33 O6 1.369(9) . ?
C34 O6 1.435(11) . ?
C34 C35 1.457(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O7 1.462(9) . ?
C36 C37 1.508(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N8 1.324(8) . ?
C38 N5 1.396(8) 7 ?
C38 C39 1.439(9) . ?
C39 C44 1.393(9) . ?
C39 C40 1.414(10) . ?
C40 C41 1.407(9) . ?
C40 C27 1.452(9) 7 ?
C41 O9 1.345(9) . ?
C41 C42 1.401(10) . ?
C42 C43 1.371(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(10) . ?
C43 H43 0.9500 . ?
C44 O8 1.381(9) . ?
C45 O8 1.392(10) . ?
C45 C46 1.484(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O9 1.418(8) . ?
C47 C48 1.483(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O5 1.437(8) . ?
C49 C50 1.504(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.486(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.505(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O5 1.463(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O10 1.449(8) . ?
C53 C54 1.491(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.495(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.504(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O10 1.431(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 C64 0.916(15) 2_656 ?
C61 O11 1.439(9) . ?
C61 C62 1.453(9) . ?
C62 C64 1.11(3) 2_656 ?
C62 C63 1.488(9) . ?
C63 C64 1.443(9) . ?
C63 C64 1.443(9) 2_656 ?
C63 C62 1.488(9) 2_656 ?
C64 C61 0.916(15) 2_656 ?
C64 C62 1.11(3) 2_656 ?
C64 O11 1.418(9) . ?
C64 C64 1.74(2) 2_656 ?
C65 O12 1.442(10) . ?
C65 C66 1.457(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.463(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.450(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O12 1.411(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.433(9) . ?
C69 O13 1.442(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.433(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.451(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O13 1.452(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.439(8) . ?
C73 O14 1.454(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C74 1.425(9) 2_655 ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C10B O1 1.316(16) . ?
Cr1 N1 1.962(4) . ?
Cr1 N1 1.962(4) 5_666 ?
Cr1 N3 1.977(4) . ?
Cr1 N3 1.977(4) 5_666 ?
Cr1 O5 2.062(4) 5_666 ?
Cr1 O5 2.062(4) . ?
Cr2 N5 1.971(5) . ?
Cr2 N5 1.972(5) 7 ?
Cr2 N7 1.975(5) . ?
Cr2 N7 1.975(5) 7 ?
Cr2 O10 2.064(4) . ?
Cr2 O10 2.064(4) 7 ?
N1 C14 1.380(7) 5_666 ?
N5 C38 1.397(8) 7 ?
O11 C64 1.418(9) 2_656 ?
O11 C61 1.439(9) 2_656 ?
O14 C73 1.454(8) 2_655 ?

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
N2 C1 N1 127.8(5) . . ?
N2 C1 C20 124.1(5) . 5_666 ?
N1 C1 C20 107.9(5) . 5_666 ?
N2 C2 N3 127.0(5) . . ?
N2 C2 C5 125.2(5) . . ?
N3 C2 C5 107.8(5) . . ?
N4 C3 N3 127.1(5) . . ?
N4 C3 C4 124.1(5) . . ?
N3 C3 C4 108.8(5) . . ?
C5 C4 C9 121.8(5) . . ?
C5 C4 C3 106.8(5) . . ?
C9 C4 C3 131.4(5) . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 C2 107.5(5) . . ?
C6 C5 C2 132.4(5) . . ?
O1 C6 C7 122.3(5) . . ?
O1 C6 C5 120.2(5) . . ?
C7 C6 C5 117.6(5) . . ?
C6 C7 C8 122.6(6) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O2 C9 C8 125.1(5) . . ?
O2 C9 C4 117.0(5) . . ?
C8 C9 C4 117.9(5) . . ?
O1 C10 C10B 54.8(8) . . ?
O1 C10 C11 112.2(9) . . ?
C10B C10 C11 67.3(9) . . ?
C10 C11 C10B 54.0(8) . . ?
O2 C12 C13 106.3(6) . . ?
O2 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N1 127.7(5) . 5_666 ?
N4 C14 C15 122.9(5) . . ?
N1 C14 C15 109.4(5) 5_666 . ?
C20 C15 C16 120.6(5) . . ?
C20 C15 C14 106.4(5) . . ?
C16 C15 C14 133.0(5) . . ?
O4 C16 C17 118.2(6) . . ?
O4 C16 C15 123.5(5) . . ?
C17 C16 C15 118.3(6) . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
O3 C19 C18 124.0(6) . . ?
O3 C19 C20 117.7(5) . . ?
C18 C19 C20 118.3(6) . . ?
C15 C20 C19 120.5(5) . . ?
C15 C20 C1 107.2(5) . 5_666 ?
C19 C20 C1 132.3(5) . 5_666 ?
O3 C21 C22 107.5(7) . . ?
O3 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O3 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24B C23 C24 57.0(9) . . ?
C24B C23 O4 127.4(10) . . ?
C24 C23 O4 105.6(9) . . ?
N8 C25 N7 127.3(6) . . ?
N8 C25 C29 123.2(6) . . ?
N7 C25 C29 109.5(5) . . ?
N6 C26 N7 128.7(6) . . ?
N6 C26 C28 122.4(6) . . ?
N7 C26 C28 108.7(6) . . ?
N6 C27 N5 127.5(6) . . ?
N6 C27 C40 123.9(6) . 7 ?
N5 C27 C40 108.5(6) . 7 ?
C33 C28 C29 120.9(7) . . ?
C33 C28 C26 133.1(7) . . ?
C29 C28 C26 106.0(6) . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 C25 133.6(6) . . ?
C28 C29 C25 106.7(6) . . ?
O7 C30 C31 123.5(7) . . ?
O7 C30 C29 117.0(6) . . ?
C31 C30 C29 119.4(7) . . ?
C30 C31 C32 119.9(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
O6 C33 C32 118.2(7) . . ?
O6 C33 C28 123.2(7) . . ?
C32 C33 C28 118.5(7) . . ?
O6 C34 C35 112.4(10) . . ?
O6 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
O6 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C36 C37 105.8(7) . . ?
O7 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
O7 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 N5 127.4(5) . 7 ?
N8 C38 C39 123.6(6) . . ?
N5 C38 C39 109.0(6) 7 . ?
C44 C39 C40 119.8(6) . . ?
C44 C39 C38 133.5(7) . . ?
C40 C39 C38 106.8(6) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 C27 131.7(7) . 7 ?
C39 C40 C27 107.1(6) . 7 ?
O9 C41 C42 125.7(6) . . ?
O9 C41 C40 117.7(6) . . ?
C42 C41 C40 116.6(7) . . ?
C43 C42 C41 122.3(7) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 121.0(7) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
O8 C44 C43 118.3(6) . . ?
O8 C44 C39 122.5(6) . . ?
C43 C44 C39 119.0(7) . . ?
O8 C45 C46 112.5(7) . . ?
O8 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
O8 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 C48 109.4(7) . . ?
O9 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O9 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 C50 106.5(6) . . ?
O5 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O5 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 103.9(6) . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C50 C51 C52 105.0(6) . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.8 . . ?
O5 C52 C51 105.6(6) . . ?
O5 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
O5 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
O10 C53 C54 105.1(6) . . ?
O10 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
O10 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C53 C54 C55 104.4(5) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 C56 104.4(6) . . ?
C54 C55 H55A 110.9 . . ?
C56 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
C56 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
O10 C56 C55 105.3(6) . . ?
O10 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O10 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C64 C61 O11 70.1(6) 2_656 . ?
C64 C61 C62 49.9(16) 2_656 . ?
O11 C61 C62 104.3(7) . . ?
C64 C62 C61 39.1(9) 2_656 . ?
C64 C62 C63 65.6(6) 2_656 . ?
C61 C62 C63 102.9(6) . . ?
C64 C63 C64 74.4(9) . 2_656 ?
C64 C63 C62 44.5(10) . 2_656 ?
C64 C63 C62 101.9(7) 2_656 2_656 ?
C64 C63 C62 101.9(6) . . ?
C64 C63 C62 44.5(10) 2_656 . ?
C62 C63 C62 142.9(6) 2_656 . ?
C61 C64 C62 91(2) 2_656 2_656 ?
C61 C64 O11 72.5(7) 2_656 . ?
C62 C64 O11 129(2) 2_656 . ?
C61 C64 C63 154(3) 2_656 . ?
C62 C64 C63 69.9(8) 2_656 . ?
O11 C64 C63 104.9(7) . . ?
C61 C64 C64 119.0(19) 2_656 2_656 ?
C62 C64 C64 103(2) 2_656 2_656 ?
O11 C64 C64 52.1(4) . 2_656 ?
C63 C64 C64 52.8(5) . 2_656 ?
O12 C65 C66 102.2(8) . . ?
O12 C65 H65A 111.3 . . ?
C66 C65 H65A 111.3 . . ?
O12 C65 H65B 111.3 . . ?
C66 C65 H65B 111.3 . . ?
H65A C65 H65B 109.2 . . ?
C65 C66 C67 101.9(8) . . ?
C65 C66 H66A 111.4 . . ?
C67 C66 H66A 111.4 . . ?
C65 C66 H66B 111.4 . . ?
C67 C66 H66B 111.4 . . ?
H66A C66 H66B 109.2 . . ?
C68 C67 C66 103.0(7) . . ?
C68 C67 H67A 111.2 . . ?
C66 C67 H67A 111.2 . . ?
C68 C67 H67B 111.2 . . ?
C66 C67 H67B 111.2 . . ?
H67A C67 H67B 109.1 . . ?
O12 C68 C67 105.2(7) . . ?
O12 C68 H68A 110.7 . . ?
C67 C68 H68A 110.7 . . ?
O12 C68 H68B 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
C70 C69 O13 101.5(7) . . ?
C70 C69 H69A 111.5 . . ?
O13 C69 H69A 111.5 . . ?
C70 C69 H69B 111.5 . . ?
O13 C69 H69B 111.5 . . ?
H69A C69 H69B 109.3 . . ?
C71 C70 C69 107.1(6) . . ?
C71 C70 H70A 110.3 . . ?
C69 C70 H70A 110.3 . . ?
C71 C70 H70B 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.6 . . ?
C70 C71 C72 107.0(5) . . ?
C70 C71 H71A 110.4 . . ?
C72 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 O13 102.7(6) . . ?
C71 C72 H72A 111.2 . . ?
O13 C72 H72A 111.2 . . ?
C71 C72 H72B 111.2 . . ?
O13 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?
C74 C73 O14 103.9(6) . . ?
C74 C73 H73A 111.0 . . ?
O14 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
O14 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
C74 C74 C73 108.3(5) 2_655 . ?
C74 C74 H74A 110.0 2_655 . ?
C73 C74 H74A 110.0 . . ?
C74 C74 H74B 110.0 2_655 . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
O1 C10B C10 59.3(9) . . ?
O1 C10B C11 108.6(11) . . ?
C10 C10B C11 58.7(8) . . ?
N1 Cr1 N1 180.0(3) . 5_666 ?
N1 Cr1 N3 90.45(18) . . ?
N1 Cr1 N3 89.55(18) 5_666 . ?
N1 Cr1 N3 89.55(18) . 5_666 ?
N1 Cr1 N3 90.45(18) 5_666 5_666 ?
N3 Cr1 N3 180.0 . 5_666 ?
N1 Cr1 O5 90.58(17) . 5_666 ?
N1 Cr1 O5 89.42(17) 5_666 5_666 ?
N3 Cr1 O5 90.65(17) . 5_666 ?
N3 Cr1 O5 89.35(17) 5_666 5_666 ?
N1 Cr1 O5 89.42(17) . . ?
N1 Cr1 O5 90.58(17) 5_666 . ?
N3 Cr1 O5 89.35(17) . . ?
N3 Cr1 O5 90.65(17) 5_666 . ?
O5 Cr1 O5 180.00(19) 5_666 . ?
N5 Cr2 N5 180.0 . 7 ?
N5 Cr2 N7 89.9(2) . . ?
N5 Cr2 N7 90.1(2) 7 . ?
N5 Cr2 N7 90.1(2) . 7 ?
N5 Cr2 N7 89.9(2) 7 7 ?
N7 Cr2 N7 180.0 . 7 ?
N5 Cr2 O10 90.00(18) . . ?
N5 Cr2 O10 90.00(18) 7 . ?
N7 Cr2 O10 90.40(18) . . ?
N7 Cr2 O10 89.61(18) 7 . ?
N5 Cr2 O10 90.00(18) . 7 ?
N5 Cr2 O10 90.00(18) 7 7 ?
N7 Cr2 O10 89.60(18) . 7 ?
N7 Cr2 O10 90.39(18) 7 7 ?
O10 Cr2 O10 180.0 . 7 ?
C14 N1 C1 108.6(4) 5_666 . ?
C14 N1 Cr1 126.1(4) 5_666 . ?
C1 N1 Cr1 125.3(4) . . ?
C1 N2 C2 124.3(5) . . ?
C3 N3 C2 109.0(5) . . ?
C3 N3 Cr1 125.9(4) . . ?
C2 N3 Cr1 125.0(4) . . ?
C14 N4 C3 123.2(5) . . ?
C27 N5 C38 108.6(5) . 7 ?
C27 N5 Cr2 125.8(4) . . ?
C38 N5 Cr2 125.7(4) 7 . ?
C27 N6 C26 122.8(5) . . ?
C26 N7 C25 109.0(5) . . ?
C26 N7 Cr2 125.2(4) . . ?
C25 N7 Cr2 125.9(4) . . ?
C38 N8 C25 123.5(6) . . ?
C10B O1 C6 117.3(8) . . ?
C10B O1 C10 66.0(9) . . ?
C6 O1 C10 121.6(7) . . ?
C9 O2 C12 118.3(5) . . ?
C19 O3 C21 116.7(5) . . ?
C16 O4 C23 113.3(6) . . ?
C49 O5 C52 109.5(5) . . ?
C49 O5 Cr1 125.3(4) . . ?
C52 O5 Cr1 125.1(4) . . ?
C33 O6 C34 113.6(6) . . ?
C30 O7 C36 116.1(6) . . ?
C44 O8 C45 116.6(6) . . ?
C41 O9 C47 117.8(6) . . ?
C56 O10 C53 111.1(5) . . ?
C56 O10 Cr2 124.6(4) . . ?
C53 O10 Cr2 124.3(4) . . ?
C64 O11 C64 75.9(8) 2_656 . ?
C64 O11 C61 37.4(6) 2_656 . ?
C64 O11 C61 109.3(8) . . ?
C64 O11 C61 109.3(8) 2_656 2_656 ?
C64 O11 C61 37.4(6) . 2_656 ?
C61 O11 C61 145.7(10) . 2_656 ?
C68 O12 C65 109.2(8) . . ?
C69 O13 C72 104.4(8) . . ?
C73 O14 C73 110.8(8) . 2_655 ?

_refine_diff_density_max         2.016
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_MP_66_1_1Ba_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1996292'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C50 H52 Cl4 Cu N8 O8'
_chemical_formula_weight         1098.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.080(4)
_cell_length_b                   19.284(6)
_cell_length_c                   16.581(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.719(18)
_cell_angle_gamma                90
_cell_volume                     4778(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    126(2)
_cell_measurement_reflns_used    4007
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.78

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             2276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.746
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      126(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30583
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.628
_diffrn_reflns_theta_max         26.693
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9801
_reflns_number_gt                6072
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0851P)²+12.6583P] 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         9801
_refine_ls_number_parameters     653
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_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
C39 C 0.4398(7) 0.8248(5) 0.6933(5) 0.039(2) Uani 0.527(5) 1 d D . P A 1
H39A H 0.3737 0.8271 0.6825 0.047 Uiso 0.527(5) 1 calc R U P A 1
H39B H 0.4635 0.8718 0.6848 0.047 Uiso 0.527(5) 1 calc R U P A 1
C40 C 0.4676(8) 0.8034(6) 0.7802(5) 0.048(2) Uani 0.527(5) 1 d D . P A 1
H40A H 0.4492 0.7553 0.7876 0.072 Uiso 0.527(5) 1 calc R U P A 1
H40B H 0.4388 0.8338 0.8164 0.072 Uiso 0.527(5) 1 calc R U P A 1
H40C H 0.5327 0.8071 0.7933 0.072 Uiso 0.527(5) 1 calc R U P A 1
O4 O 0.4716(5) 0.7779(4) 0.6370(4) 0.0382(8) Uani 0.527(5) 1 d D . P A 1
C39B C 0.4669(8) 0.7890(5) 0.7396(6) 0.039(2) Uani 0.473(5) 1 d D . P A 2
H39C H 0.5219 0.7979 0.7780 0.047 Uiso 0.473(5) 1 calc R U P A 2
H39D H 0.4258 0.7614 0.7686 0.047 Uiso 0.473(5) 1 calc R U P A 2
C40B C 0.4233(8) 0.8569(5) 0.7141(8) 0.048(2) Uani 0.473(5) 1 d D . P A 2
H40D H 0.3684 0.8484 0.6767 0.072 Uiso 0.473(5) 1 calc R U P A 2
H40E H 0.4644 0.8851 0.6868 0.072 Uiso 0.473(5) 1 calc R U P A 2
H40F H 0.4086 0.8817 0.7622 0.072 Uiso 0.473(5) 1 calc R U P A 2
O4B O 0.4897(5) 0.7498(4) 0.6716(5) 0.0382(8) Uani 0.473(5) 1 d D . P A 2
Cu1 Cu 0.56508(3) 0.56940(3) 0.40082(3) 0.01777(15) Uani 1 1 d . . . . .
Cl4 Cl 0.14224(10) 0.50917(10) 0.13908(9) 0.0556(4) Uani 1 1 d . . . . .
Cl3 Cl 0.21564(12) 0.60205(8) 0.26881(10) 0.0556(4) Uani 1 1 d . . . . .
Cl2 Cl 0.78119(11) 0.31706(9) -0.02498(10) 0.0547(4) Uani 1 1 d . . . . .
Cl1 Cl 0.70256(13) 0.23269(9) 0.09396(10) 0.0643(5) Uani 1 1 d . . . . .
O6 O 0.1952(2) 0.44866(18) 0.3945(2) 0.0323(8) Uani 1 1 d . . . . .
O5 O 0.3122(2) 0.64390(17) 0.63383(19) 0.0318(8) Uani 1 1 d D . . . .
O7 O 0.3086(2) 0.35927(18) 0.2332(2) 0.0332(8) Uani 1 1 d . . . . .
O2 O 0.9466(2) 0.66912(18) 0.4287(2) 0.0335(8) Uani 1 1 d . . . . .
N7 N 0.5267(2) 0.50113(18) 0.3161(2) 0.0196(8) Uani 1 1 d . . . . .
O3 O 0.8223(2) 0.78075(19) 0.5670(2) 0.0382(8) Uani 1 1 d . . . . .
O1 O 0.8249(2) 0.47732(18) 0.1875(2) 0.0350(8) Uani 1 1 d . . . . .
N3 N 0.6019(2) 0.64030(18) 0.4822(2) 0.0192(8) Uani 1 1 d . . . . .
N5 N 0.4498(2) 0.55982(18) 0.4407(2) 0.0178(8) Uani 1 1 d . . . . .
N6 N 0.3798(2) 0.47166(19) 0.3492(2) 0.0205(8) Uani 1 1 d . . . . .
N4 N 0.4670(2) 0.6475(2) 0.5463(2) 0.0231(8) Uani 1 1 d . . . . .
N1 N 0.6803(2) 0.57999(18) 0.3604(2) 0.0203(8) Uani 1 1 d . . . . .
N8 N 0.6579(2) 0.50077(19) 0.2465(2) 0.0230(8) Uani 1 1 d . . . . .
O8 O 0.6169(2) 0.41417(19) 0.0909(2) 0.0423(10) Uani 1 1 d . . . . .
N2 N 0.7523(2) 0.66471(19) 0.4552(2) 0.0226(8) Uani 1 1 d . . . . .
C17 C 0.4230(3) 0.5971(2) 0.5043(3) 0.0191(9) Uani 1 1 d . . . . .
C25 C 0.4471(3) 0.4659(2) 0.3054(3) 0.0226(10) Uani 1 1 d . . . . .
C23 C 0.3066(3) 0.5250(2) 0.4592(3) 0.0193(9) Uani 1 1 d . . . . .
C18 C 0.3345(3) 0.5751(2) 0.5179(3) 0.0209(9) Uani 1 1 d . . . . .
C32 C 0.5753(3) 0.4828(2) 0.2549(3) 0.0207(9) Uani 1 1 d . . . . .
C16 C 0.5475(3) 0.6682(2) 0.5343(3) 0.0230(10) Uani 1 1 d . . . . .
C6 C 0.9205(3) 0.6228(2) 0.3681(3) 0.0250(10) Uani 1 1 d . . . . .
C1 C 0.7071(3) 0.5425(2) 0.2977(3) 0.0221(10) Uani 1 1 d . . . . .
C26 C 0.4446(3) 0.4217(2) 0.2327(3) 0.0255(10) Uani 1 1 d . . . . .
C20 C 0.1950(3) 0.5685(3) 0.5698(3) 0.0303(11) Uani 1 1 d . . . . .
H20 H 0.1558 0.5819 0.6073 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2206(3) 0.4967(2) 0.4536(3) 0.0263(10) Uani 1 1 d . . . . .
C7 C 0.8297(3) 0.6030(2) 0.3535(3) 0.0228(10) Uani 1 1 d . . . . .
C27 C 0.3825(3) 0.3722(3) 0.1981(3) 0.0292(11) Uani 1 1 d . . . . .
C8 C 0.7522(3) 0.6194(2) 0.3952(3) 0.0205(9) Uani 1 1 d . . . . .
C24 C 0.3811(3) 0.5159(2) 0.4119(3) 0.0201(9) Uani 1 1 d . . . . .
C11 C 0.7377(3) 0.7817(3) 0.5867(3) 0.0303(11) Uani 1 1 d . . . . .
C10 C 0.6776(3) 0.7298(2) 0.5541(3) 0.0240(10) Uani 1 1 d . . . . .
C9 C 0.6819(3) 0.6755(2) 0.4932(3) 0.0220(10) Uani 1 1 d . . . . .
C2 C 0.8014(3) 0.5553(2) 0.2929(3) 0.0220(10) Uani 1 1 d . . . . .
C21 C 0.1658(3) 0.5204(3) 0.5097(3) 0.0292(11) Uani 1 1 d . . . . .
H21 H 0.1065 0.5030 0.5066 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2790(3) 0.5974(2) 0.5766(3) 0.0264(10) Uani 1 1 d . . . . .
C4 C 0.9491(3) 0.5437(3) 0.2602(3) 0.0300(11) Uani 1 1 d . . . . .
H4 H 0.9913 0.5238 0.2294 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9776(3) 0.5919(3) 0.3196(3) 0.0317(12) Uani 1 1 d . . . . .
H5 H 1.0391 0.6044 0.3276 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5237(3) 0.4350(2) 0.1999(3) 0.0253(10) Uani 1 1 d . . . . .
C3 C 0.8602(3) 0.5239(2) 0.2447(3) 0.0272(11) Uani 1 1 d . . . . .
C29 C 0.4801(4) 0.3550(3) 0.0934(3) 0.0374(13) Uani 1 1 d . . . . .
H29 H 0.4905 0.3321 0.0448 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5416(3) 0.4029(3) 0.1277(3) 0.0310(11) Uani 1 1 d . . . . .
C28 C 0.4038(4) 0.3392(3) 0.1271(3) 0.0353(12) Uani 1 1 d . . . . .
H28 H 0.3642 0.3050 0.1017 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7062(4) 0.8295(3) 0.6390(3) 0.0408(14) Uani 1 1 d . . . . .
H12 H 0.7443 0.8664 0.6599 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5926(3) 0.7259(3) 0.5786(3) 0.0299(11) Uani 1 1 d . . . . .
C47 C 0.6312(4) 0.4842(3) 0.0620(3) 0.0399(13) Uani 1 1 d . . . . .
H47A H 0.6852 0.5046 0.0939 0.048 Uiso 1 1 calc R U . . .
H47B H 0.5793 0.5138 0.0695 0.048 Uiso 1 1 calc R U . . .
C35 C 1.0362(3) 0.6952(3) 0.4338(3) 0.0381(13) Uani 1 1 d . . . . .
H35A H 1.0780 0.6560 0.4304 0.046 Uiso 1 1 calc R U . . .
H35B H 1.0527 0.7183 0.4870 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8843(4) 0.4332(3) 0.1492(3) 0.0384(13) Uani 1 1 d . . . . .
H33A H 0.8534 0.3890 0.1336 0.046 Uiso 1 1 calc R U . . .
H33B H 0.9376 0.4226 0.1889 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1072(4) 0.4190(3) 0.3945(3) 0.0412(14) Uani 1 1 d . . . . .
H43A H 0.0612 0.4559 0.3884 0.049 Uiso 1 1 calc R U . . .
H43B H 0.1038 0.3942 0.4463 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2301(4) 0.5233(3) 0.2173(3) 0.0385(13) Uani 1 1 d . . . . .
H50A H 0.2874 0.5248 0.1943 0.046 Uiso 1 1 calc R U . . .
H50B H 0.2331 0.4844 0.2565 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2665(4) 0.6546(3) 0.7057(3) 0.0362(12) Uani 1 1 d . . . . .
H41A H 0.3110 0.6686 0.7523 0.043 Uiso 1 1 calc R U . . .
H41B H 0.2393 0.6103 0.7201 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2527(4) 0.3024(3) 0.2010(4) 0.0446(14) Uani 1 1 d . . . . .
H45A H 0.2181 0.2855 0.2437 0.054 Uiso 1 1 calc R U . . .
H45B H 0.2913 0.2640 0.1869 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5627(4) 0.7732(3) 0.6332(4) 0.0472(16) Uani 1 1 d . . . . .
C34 C 0.9138(4) 0.4655(3) 0.0754(3) 0.0473(15) Uani 1 1 d . . . . .
H34A H 0.8612 0.4795 0.0376 0.071 Uiso 1 1 calc R U . . .
H34B H 0.9489 0.4318 0.0487 0.071 Uiso 1 1 calc R U . . .
H34C H 0.9507 0.5063 0.0914 0.071 Uiso 1 1 calc R U . . .
C42 C 0.1958(4) 0.7086(3) 0.6915(4) 0.0503(16) Uani 1 1 d D . . . .
H42A H 0.2223 0.7521 0.6759 0.075 Uiso 1 1 calc R U . . .
H42B H 0.1688 0.7156 0.7414 0.075 Uiso 1 1 calc R U . . .
H42C H 0.1497 0.6935 0.6477 0.075 Uiso 1 1 calc R U . . .
C49 C 0.6831(4) 0.2772(3) 0.0011(4) 0.0464(15) Uani 1 1 d . . . . .
H49A H 0.6369 0.3131 0.0046 0.056 Uiso 1 1 calc R U . . .
H49B H 0.6597 0.2442 -0.0424 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6218(4) 0.8254(3) 0.6614(4) 0.0485(16) Uani 1 1 d . . . . .
H13 H 0.6035 0.8593 0.6973 0.058 Uiso 1 1 calc R U . . .
C44 C 0.0922(4) 0.3698(3) 0.3246(4) 0.0503(16) Uani 1 1 d . . . . .
H44A H 0.1018 0.3938 0.2745 0.075 Uiso 1 1 calc R U . . .
H44B H 0.0307 0.3522 0.3193 0.075 Uiso 1 1 calc R U . . .
H44C H 0.1342 0.3309 0.3342 0.075 Uiso 1 1 calc R U . . .
C36 C 1.0450(4) 0.7466(3) 0.3655(4) 0.0532(16) Uani 1 1 d . . . . .
H36A H 1.0291 0.7236 0.3128 0.080 Uiso 1 1 calc R U . . .
H36B H 1.1069 0.7633 0.3700 0.080 Uiso 1 1 calc R U . . .
H36C H 1.0047 0.7859 0.3697 0.080 Uiso 1 1 calc R U . . .
C37 C 0.8824(4) 0.8317(3) 0.6076(4) 0.0521(17) Uani 1 1 d . . . . .
H37A H 0.8853 0.8272 0.6674 0.063 Uiso 1 1 calc R U . . .
H37B H 0.8616 0.8791 0.5917 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9727(4) 0.8184(4) 0.5820(4) 0.0591(18) Uani 1 1 d . . . . .
H38A H 0.9906 0.7704 0.5951 0.089 Uiso 1 1 calc R U . . .
H38B H 1.0167 0.8502 0.6111 0.089 Uiso 1 1 calc R U . . .
H38C H 0.9697 0.8259 0.5233 0.089 Uiso 1 1 calc R U . . .
C48 C 0.6426(5) 0.4818(4) -0.0253(4) 0.072(2) Uani 1 1 d . . . . .
H48A H 0.6885 0.4475 -0.0334 0.107 Uiso 1 1 calc R U . . .
H48B H 0.6611 0.5276 -0.0426 0.107 Uiso 1 1 calc R U . . .
H48C H 0.5858 0.4688 -0.0575 0.107 Uiso 1 1 calc R U . . .
C46 C 0.1900(4) 0.3214(4) 0.1282(4) 0.064(2) Uani 1 1 d . . . . .
H46A H 0.1480 0.3566 0.1429 0.097 Uiso 1 1 calc R U . . .
H46B H 0.1566 0.2802 0.1070 0.097 Uiso 1 1 calc R U . . .
H46C H 0.2236 0.3401 0.0864 0.097 Uiso 1 1 calc R U . . .


_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
C39 O4 1.428(7) . ?
C39 C40 1.504(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O4 C14 1.388(9) . ?
C39B O4B 1.438(9) . ?
C39B C40B 1.501(11) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O4B C14 1.418(10) . ?
Cu1 N3 1.949(4) . ?
Cu1 N5 1.949(4) . ?
Cu1 N7 1.955(4) . ?
Cu1 N1 1.954(4) . ?
Cl4 C50 1.747(5) . ?
Cl3 C50 1.769(6) . ?
Cl2 C49 1.772(6) . ?
Cl1 C49 1.752(6) . ?
O6 C22 1.365(6) . ?
O6 C43 1.444(6) . ?
O5 C19 1.353(6) . ?
O5 C41 1.470(6) . ?
O7 C27 1.349(6) . ?
O7 C45 1.440(6) . ?
O2 C6 1.362(6) . ?
O2 C35 1.433(6) . ?
N7 C25 1.371(6) . ?
N7 C32 1.375(6) . ?
O3 C11 1.358(6) . ?
O3 C37 1.441(6) . ?
O1 C3 1.360(6) . ?
O1 C33 1.442(6) . ?
N3 C16 1.377(6) . ?
N3 C9 1.374(6) . ?
N5 C24 1.374(5) . ?
N5 C17 1.381(5) . ?
N6 C25 1.330(6) . ?
N6 C24 1.342(6) . ?
N4 C17 1.322(6) . ?
N4 C16 1.317(6) . ?
N1 C1 1.372(6) . ?
N1 C8 1.385(6) . ?
N8 C32 1.318(6) . ?
N8 C1 1.323(6) . ?
O8 C30 1.377(6) . ?
O8 C47 1.459(7) . ?
N2 C9 1.322(6) . ?
N2 C8 1.323(6) . ?
C17 C18 1.447(6) . ?
C25 C26 1.472(6) . ?
C23 C18 1.395(6) . ?
C23 C22 1.399(6) . ?
C23 C24 1.465(6) . ?
C18 C19 1.431(6) . ?
C32 C31 1.448(6) . ?
C16 C15 1.452(6) . ?
C6 C5 1.390(7) . ?
C6 C7 1.412(6) . ?
C1 C2 1.455(6) . ?
C26 C31 1.399(7) . ?
C26 C27 1.405(6) . ?
C20 C19 1.374(7) . ?
C20 C21 1.389(7) . ?
C20 H20 0.9500 . ?
C22 C21 1.402(7) . ?
C7 C2 1.385(6) . ?
C7 C8 1.471(6) . ?
C27 C28 1.412(7) . ?
C11 C12 1.393(7) . ?
C11 C10 1.409(6) . ?
C10 C15 1.398(7) . ?
C10 C9 1.463(6) . ?
C2 C3 1.410(6) . ?
C21 H21 0.9500 . ?
C4 C5 1.378(7) . ?
C4 C3 1.385(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C31 C30 1.406(7) . ?
C29 C30 1.376(7) . ?
C29 C28 1.379(7) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C12 C13 1.376(8) . ?
C12 H12 0.9500 . ?
C15 C14 1.401(7) . ?
C47 C48 1.481(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C35 C36 1.525(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33 C34 1.494(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C43 C44 1.492(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C41 C42 1.486(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C45 C46 1.476(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C14 C13 1.383(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C13 H13 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.503(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
O4 C39 C40 112.2(7) . . ?
O4 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
O4 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C14 O4 C39 119.5(7) . . ?
O4B C39B C40B 112.3(8) . . ?
O4B C39B H39C 109.1 . . ?
C40B C39B H39C 109.1 . . ?
O4B C39B H39D 109.1 . . ?
C40B C39B H39D 109.1 . . ?
H39C C39B H39D 107.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B O4B C14 117.8(7) . . ?
N3 Cu1 N5 90.89(14) . . ?
N3 Cu1 N7 177.78(15) . . ?
N5 Cu1 N7 89.32(15) . . ?
N3 Cu1 N1 88.90(15) . . ?
N5 Cu1 N1 179.39(15) . . ?
N7 Cu1 N1 90.87(15) . . ?
C22 O6 C43 116.0(4) . . ?
C19 O5 C41 119.5(4) . . ?
C27 O7 C45 117.2(4) . . ?
C6 O2 C35 116.7(4) . . ?
C25 N7 C32 108.7(4) . . ?
C25 N7 Cu1 126.7(3) . . ?
C32 N7 Cu1 124.6(3) . . ?
C11 O3 C37 115.5(4) . . ?
C3 O1 C33 119.2(4) . . ?
C16 N3 C9 108.1(4) . . ?
C16 N3 Cu1 124.7(3) . . ?
C9 N3 Cu1 126.9(3) . . ?
C24 N5 C17 107.5(4) . . ?
C24 N5 Cu1 127.3(3) . . ?
C17 N5 Cu1 125.2(3) . . ?
C25 N6 C24 123.0(4) . . ?
C17 N4 C16 123.4(4) . . ?
C1 N1 C8 108.1(4) . . ?
C1 N1 Cu1 124.8(3) . . ?
C8 N1 Cu1 126.6(3) . . ?
C32 N8 C1 123.3(4) . . ?
C30 O8 C47 117.3(4) . . ?
C9 N2 C8 122.7(4) . . ?
N4 C17 N5 127.4(4) . . ?
N4 C17 C18 122.8(4) . . ?
N5 C17 C18 109.8(4) . . ?
N6 C25 N7 127.3(4) . . ?
N6 C25 C26 124.0(4) . . ?
N7 C25 C26 108.6(4) . . ?
C18 C23 C22 120.5(4) . . ?
C18 C23 C24 106.0(4) . . ?
C22 C23 C24 133.5(4) . . ?
C23 C18 C19 122.2(4) . . ?
C23 C18 C17 107.0(4) . . ?
C19 C18 C17 130.8(4) . . ?
N8 C32 N7 127.9(4) . . ?
N8 C32 C31 122.4(4) . . ?
N7 C32 C31 109.5(4) . . ?
N4 C16 N3 127.9(4) . . ?
N4 C16 C15 122.3(4) . . ?
N3 C16 C15 109.8(4) . . ?
O2 C6 C5 124.7(4) . . ?
O2 C6 C7 118.8(4) . . ?
C5 C6 C7 116.5(4) . . ?
N8 C1 N1 127.6(4) . . ?
N8 C1 C2 122.5(4) . . ?
N1 C1 C2 110.0(4) . . ?
C31 C26 C27 121.5(4) . . ?
C31 C26 C25 106.4(4) . . ?
C27 C26 C25 132.0(5) . . ?
C19 C20 C21 122.0(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
O6 C22 C23 118.8(4) . . ?
O6 C22 C21 124.3(4) . . ?
C23 C22 C21 116.8(4) . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 C8 107.3(4) . . ?
C6 C7 C8 132.5(4) . . ?
O7 C27 C26 119.6(4) . . ?
O7 C27 C28 124.8(4) . . ?
C26 C27 C28 115.6(5) . . ?
N2 C8 N1 126.7(4) . . ?
N2 C8 C7 125.1(4) . . ?
N1 C8 C7 108.2(4) . . ?
N6 C24 N5 126.3(4) . . ?
N6 C24 C23 124.0(4) . . ?
N5 C24 C23 109.7(4) . . ?
O3 C11 C12 124.6(4) . . ?
O3 C11 C10 118.4(4) . . ?
C12 C11 C10 117.0(5) . . ?
C15 C10 C11 119.6(4) . . ?
C15 C10 C9 106.8(4) . . ?
C11 C10 C9 133.5(4) . . ?
N2 C9 N3 127.4(4) . . ?
N2 C9 C10 123.6(4) . . ?
N3 C9 C10 109.0(4) . . ?
C7 C2 C3 122.7(4) . . ?
C7 C2 C1 106.4(4) . . ?
C3 C2 C1 130.6(4) . . ?
C20 C21 C22 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
O5 C19 C20 125.2(4) . . ?
O5 C19 C18 118.7(4) . . ?
C20 C19 C18 116.0(4) . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C30 C31 C26 121.4(4) . . ?
C30 C31 C32 132.0(4) . . ?
C26 C31 C32 106.6(4) . . ?
O1 C3 C4 126.2(4) . . ?
O1 C3 C2 117.6(4) . . ?
C4 C3 C2 116.2(4) . . ?
C30 C29 C28 122.2(5) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 O8 118.3(4) . . ?
C29 C30 C31 116.9(5) . . ?
O8 C30 C31 124.8(4) . . ?
C29 C28 C27 122.3(5) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C15 C10 122.7(4) . . ?
C14 C15 C16 131.0(5) . . ?
C10 C15 C16 106.3(4) . . ?
O8 C47 C48 109.5(5) . . ?
O8 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O8 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
O2 C35 C36 111.1(4) . . ?
O2 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
O2 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
O1 C33 C34 112.7(5) . . ?
O1 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
O1 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O6 C43 C44 107.2(5) . . ?
O6 C43 H43A 110.3 . . ?
C44 C43 H43A 110.3 . . ?
O6 C43 H43B 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
Cl4 C50 Cl3 111.2(3) . . ?
Cl4 C50 H50A 109.4 . . ?
Cl3 C50 H50A 109.4 . . ?
Cl4 C50 H50B 109.4 . . ?
Cl3 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
O5 C41 C42 111.9(4) . . ?
O5 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
O5 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
O7 C45 C46 113.1(5) . . ?
O7 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
O7 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
O4 C14 C13 122.2(5) . . ?
O4 C14 C15 118.6(5) . . ?
C13 C14 C15 116.4(5) . . ?
C13 C14 O4B 125.7(5) . . ?
C15 C14 O4B 114.8(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C49 Cl2 112.4(3) . . ?
Cl1 C49 H49A 109.1 . . ?
Cl2 C49 H49A 109.1 . . ?
Cl1 C49 H49B 109.1 . . ?
Cl2 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C12 C13 C14 121.9(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 106.7(5) . . ?
O3 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O3 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_cch121_0m
_database_code_depnum_ccdc_archive 'CCDC 1996286'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-05 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            'C50 H52 Cl4 Co N8 O8'
_chemical_formula_weight         1093.72

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'
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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.072(8)
_cell_length_b                   19.377(8)
_cell_length_c                   16.392(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.374(14)
_cell_angle_gamma                90
_cell_volume                     4748(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    167
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      16.12

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             2268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.653
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24735
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8250
_reflns_number_gt                4578
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0448P)²+5.9733P] 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         8250
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_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 0.4508(4) 0.3277(2) 0.4671(3) 0.0146(12) Uani 1 1 d . . . . .
C2 C 0.4066(4) 0.2686(2) 0.4257(3) 0.0172(12) Uani 1 1 d . . . . .
C3 C 0.4377(4) 0.2190(3) 0.3736(3) 0.0261(14) Uani 1 1 d . . . . .
C4 C 0.3788(4) 0.1677(3) 0.3452(3) 0.0258(14) Uani 1 1 d . . . . .
H4 H 0.3983 0.1322 0.3117 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2922(4) 0.1662(3) 0.3642(3) 0.0227(13) Uani 1 1 d . . . . .
H5 H 0.2536 0.1301 0.3424 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2594(4) 0.2156(3) 0.4142(3) 0.0200(13) Uani 1 1 d . . . . .
C7 C 0.3205(4) 0.2666(2) 0.4471(3) 0.0158(12) Uani 1 1 d . . . . .
C8 C 0.3152(4) 0.3223(2) 0.5060(3) 0.0152(12) Uani 1 1 d . . . . .
C9 C 0.5588(4) 0.1714(3) 0.3065(4) 0.0430(18) Uani 1 1 d . . . . .
H9A H 0.5349 0.1252 0.3174 0.052 Uiso 1 1 calc R U . . .
H9B H 0.6249 0.1695 0.3165 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5288(5) 0.1922(3) 0.2204(4) 0.0469(19) Uani 1 1 d . . . . .
H10A H 0.4642 0.1848 0.2079 0.070 Uiso 1 1 calc R U . . .
H10B H 0.5600 0.1643 0.1830 0.070 Uiso 1 1 calc R U . . .
H10C H 0.5424 0.2411 0.2133 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1140(4) 0.1675(3) 0.3910(4) 0.0354(16) Uani 1 1 d . . . . .
H11A H 0.1344 0.1204 0.4077 0.042 Uiso 1 1 calc R U . . .
H11B H 0.1127 0.1716 0.3307 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0233(4) 0.1801(3) 0.4144(4) 0.0420(18) Uani 1 1 d . . . . .
H12A H 0.0249 0.1748 0.4740 0.063 Uiso 1 1 calc R U . . .
H12B H -0.0189 0.1467 0.3862 0.063 Uiso 1 1 calc R U . . .
H12C H 0.0040 0.2270 0.3983 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2448(4) 0.3804(2) 0.6021(3) 0.0148(12) Uani 1 1 d . . . . .
C14 C 0.1670(3) 0.3964(2) 0.6432(3) 0.0127(12) Uani 1 1 d . . . . .
C15 C 0.0764(4) 0.3771(2) 0.6294(3) 0.0163(12) Uani 1 1 d . . . . .
C16 C 0.0185(4) 0.4084(2) 0.6773(3) 0.0191(13) Uani 1 1 d . . . . .
H16 H -0.0431 0.3963 0.6690 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0480(4) 0.4570(3) 0.7373(3) 0.0220(13) Uani 1 1 d . . . . .
H17 H 0.0061 0.4773 0.7687 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1365(4) 0.4762(2) 0.7521(3) 0.0159(12) Uani 1 1 d . . . . .
C19 C 0.1964(4) 0.4446(2) 0.7043(3) 0.0142(12) Uani 1 1 d . . . . .
C20 C 0.2893(4) 0.4571(2) 0.6995(3) 0.0150(12) Uani 1 1 d . . . . .
C21 C -0.0392(4) 0.3025(3) 0.5649(3) 0.0239(14) Uani 1 1 d . . . . .
H21A H -0.0561 0.2791 0.5115 0.029 Uiso 1 1 calc R U . . .
H21B H -0.0825 0.3402 0.5697 0.029 Uiso 1 1 calc R U . . .
C22 C -0.0428(4) 0.2511(3) 0.6347(3) 0.0336(16) Uani 1 1 d . . . . .
H22A H 0.0013 0.2145 0.6307 0.050 Uiso 1 1 calc R U . . .
H22B H -0.1027 0.2309 0.6308 0.050 Uiso 1 1 calc R U . . .
H22C H -0.0291 0.2749 0.6876 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1118(4) 0.5666(3) 0.8478(3) 0.0269(14) Uani 1 1 d . . . . .
H23A H 0.0578 0.5756 0.8081 0.032 Uiso 1 1 calc R U . . .
H23B H 0.1413 0.6113 0.8623 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0843(4) 0.5340(3) 0.9242(3) 0.0377(17) Uani 1 1 d . . . . .
H24A H 0.0529 0.4906 0.9097 0.057 Uiso 1 1 calc R U . . .
H24B H 0.0445 0.5655 0.9491 0.057 Uiso 1 1 calc R U . . .
H24C H 0.1376 0.5248 0.9636 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4213(3) 0.5148(2) 0.7432(3) 0.0121(11) Uani 1 1 d . . . . .
C26 C 0.4728(3) 0.5627(2) 0.7985(3) 0.0154(12) Uani 1 1 d . . . . .
C27 C 0.4539(4) 0.5954(2) 0.8708(3) 0.0186(13) Uani 1 1 d . . . . .
C28 C 0.5161(4) 0.6435(3) 0.9051(3) 0.0281(15) Uani 1 1 d . . . . .
H28 H 0.5059 0.6660 0.9546 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5922(4) 0.6601(3) 0.8705(3) 0.0203(13) Uani 1 1 d . . . . .
H29 H 0.6316 0.6945 0.8953 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6119(4) 0.6266(3) 0.7991(3) 0.0198(13) Uani 1 1 d . . . . .
C31 C 0.5511(3) 0.5771(2) 0.7647(3) 0.0153(12) Uani 1 1 d . . . . .
C32 C 0.5478(4) 0.5328(2) 0.6914(3) 0.0140(12) Uani 1 1 d . . . . .
C33 C 0.3654(4) 0.5153(3) 0.9374(3) 0.0304(15) Uani 1 1 d . . . . .
H33A H 0.4152 0.4851 0.9255 0.036 Uiso 1 1 calc R U . . .
H33B H 0.3089 0.4961 0.9089 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3615(5) 0.5170(4) 1.0274(4) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.4181 0.5350 1.0556 0.096 Uiso 1 1 calc R U . . .
H34B H 0.3516 0.4702 1.0470 0.096 Uiso 1 1 calc R U . . .
H34C H 0.3123 0.5470 1.0390 0.096 Uiso 1 1 calc R U . . .
C35 C 0.7393(4) 0.6987(3) 0.7936(4) 0.0292(15) Uani 1 1 d . . . . .
H35A H 0.6996 0.7360 0.8086 0.035 Uiso 1 1 calc R U . . .
H35B H 0.7722 0.7163 0.7493 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8057(4) 0.6810(3) 0.8677(4) 0.0343(16) Uani 1 1 d . . . . .
H36A H 0.7739 0.6618 0.9110 0.051 Uiso 1 1 calc R U . . .
H36B H 0.8379 0.7228 0.8880 0.051 Uiso 1 1 calc R U . . .
H36C H 0.8485 0.6469 0.8521 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6127(4) 0.4834(2) 0.5856(3) 0.0154(12) Uani 1 1 d . . . . .
C38 C 0.6874(3) 0.4743(2) 0.5384(3) 0.0153(12) Uani 1 1 d . . . . .
C39 C 0.7739(4) 0.5022(3) 0.5444(3) 0.0179(13) Uani 1 1 d . . . . .
C40 C 0.8295(4) 0.4784(3) 0.4892(3) 0.0187(13) Uani 1 1 d . . . . .
H40 H 0.8889 0.4956 0.4928 0.022 Uiso 1 1 calc R U . . .
C41 C 0.8007(4) 0.4301(3) 0.4290(3) 0.0203(13) Uani 1 1 d . . . . .
H41 H 0.8405 0.4164 0.3915 0.024 Uiso 1 1 calc R U . . .
C42 C 0.7163(4) 0.4015(2) 0.4218(3) 0.0156(12) Uani 1 1 d . . . . .
C43 C 0.6600(3) 0.4233(3) 0.4794(3) 0.0157(12) Uani 1 1 d . . . . .
C44 C 0.5720(4) 0.4010(3) 0.4937(3) 0.0169(12) Uani 1 1 d . . . . .
C45 C 0.8891(4) 0.5780(3) 0.6044(3) 0.0249(14) Uani 1 1 d . . . . .
H45A H 0.8953 0.6003 0.5511 0.030 Uiso 1 1 calc R U . . .
H45B H 0.9340 0.5406 0.6138 0.030 Uiso 1 1 calc R U . . .
C46 C 0.9033(4) 0.6297(3) 0.6724(3) 0.0355(16) Uani 1 1 d . . . . .
H46A H 0.8600 0.6674 0.6613 0.053 Uiso 1 1 calc R U . . .
H46B H 0.9641 0.6482 0.6760 0.053 Uiso 1 1 calc R U . . .
H46C H 0.8949 0.6074 0.7245 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7293(4) 0.3440(3) 0.2937(3) 0.0262(15) Uani 1 1 d . . . . .
H47A H 0.7558 0.3885 0.2795 0.031 Uiso 1 1 calc R U . . .
H47B H 0.6859 0.3297 0.2463 0.031 Uiso 1 1 calc R U . . .
C48 C 0.8021(4) 0.2907(3) 0.3082(4) 0.0362(17) Uani 1 1 d . . . . .
H48A H 0.8454 0.3046 0.3550 0.054 Uiso 1 1 calc R U . . .
H48B H 0.8324 0.2866 0.2589 0.054 Uiso 1 1 calc R U . . .
H48C H 0.7759 0.2461 0.3199 0.054 Uiso 1 1 calc R U . . .
C49 C 0.7632(4) 0.4783(3) 0.7820(3) 0.0251(14) Uani 1 1 d . . . . .
H49A H 0.7601 0.5164 0.7416 0.030 Uiso 1 1 calc R U . . .
H49B H 0.7068 0.4780 0.8070 0.030 Uiso 1 1 calc R U . . .
C50 C 0.6856(4) 0.2216(3) 0.5011(3) 0.0293(15) Uani 1 1 d . . . . .
H50A H 0.6631 0.2537 0.4562 0.035 Uiso 1 1 calc R U . . .
H50B H 0.6384 0.1869 0.5062 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.77494(12) 0.39872(8) 0.73121(10) 0.0416(4) Uani 1 1 d . . . . .
Cl2 Cl 0.85416(11) 0.49217(8) 0.85934(9) 0.0371(4) Uani 1 1 d . . . . .
Cl3 Cl 0.70803(12) 0.26780(9) 0.59393(10) 0.0474(5) Uani 1 1 d . . . . .
Cl4 Cl 0.78283(11) 0.17925(8) 0.47565(9) 0.0374(4) Uani 1 1 d . . . . .
Co1 Co 0.43098(5) 0.42853(3) 0.59773(4) 0.01332(18) Uani 1 1 d . . . . .
N1 N 0.3953(3) 0.35735(19) 0.5185(2) 0.0126(10) Uani 1 1 d . . . . .
N2 N 0.2435(3) 0.33402(19) 0.5428(2) 0.0150(10) Uani 1 1 d . . . . .
N3 N 0.3172(3) 0.41911(19) 0.6363(2) 0.0125(9) Uani 1 1 d . . . . .
N4 N 0.3384(3) 0.49756(19) 0.7522(2) 0.0141(10) Uani 1 1 d . . . . .
N5 N 0.4688(3) 0.49571(19) 0.6805(2) 0.0123(9) Uani 1 1 d . . . . .
N6 N 0.6149(3) 0.5282(2) 0.6472(2) 0.0138(10) Uani 1 1 d . . . . .
N7 N 0.5442(3) 0.43867(19) 0.5575(2) 0.0127(10) Uani 1 1 d . . . . .
N8 N 0.5305(3) 0.3482(2) 0.4546(2) 0.0178(10) Uani 1 1 d . . . . .
O1 O 0.5249(3) 0.2231(2) 0.3605(2) 0.0412(12) Uani 1 1 d . . . . .
O2 O 0.1740(2) 0.21780(17) 0.4318(2) 0.0224(9) Uani 1 1 d . . . . .
O3 O 0.0499(2) 0.33081(18) 0.5679(2) 0.0229(9) Uani 1 1 d . . . . .
O4 O 0.1720(2) 0.52289(17) 0.8098(2) 0.0226(9) Uani 1 1 d . . . . .
O5 O 0.3789(3) 0.58434(18) 0.9074(2) 0.0317(10) Uani 1 1 d . . . . .
O6 O 0.6852(2) 0.64043(17) 0.7626(2) 0.0246(9) Uani 1 1 d . . . . .
O7 O 0.7996(2) 0.55022(17) 0.6035(2) 0.0204(9) Uani 1 1 d . . . . .
O8 O 0.6824(3) 0.35399(17) 0.3643(2) 0.0239(9) 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 N8 1.307(6) . ?
C1 N1 1.385(6) . ?
C1 C2 1.448(7) . ?
C2 C7 1.388(7) . ?
C2 C3 1.405(7) . ?
C3 O1 1.362(6) . ?
C3 C4 1.374(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 O2 1.356(6) . ?
C6 C7 1.409(7) . ?
C7 C8 1.457(7) . ?
C8 N2 1.325(6) . ?
C8 N1 1.377(6) . ?
C9 O1 1.471(7) . ?
C9 C10 1.481(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.434(6) . ?
C11 C12 1.486(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.322(6) . ?
C13 N3 1.381(6) . ?
C13 C14 1.460(7) . ?
C14 C19 1.399(7) . ?
C14 C15 1.406(7) . ?
C15 O3 1.370(6) . ?
C15 C16 1.386(7) . ?
C16 C17 1.392(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(7) . ?
C17 H17 0.9500 . ?
C18 O4 1.368(6) . ?
C18 C19 1.408(7) . ?
C19 C20 1.434(7) . ?
C20 N4 1.321(6) . ?
C20 N3 1.379(6) . ?
C21 O3 1.446(6) . ?
C21 C22 1.523(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O4 1.439(6) . ?
C23 C24 1.507(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N4 1.320(6) . ?
C25 N5 1.377(6) . ?
C25 C26 1.450(7) . ?
C26 C31 1.396(7) . ?
C26 C27 1.404(7) . ?
C27 O5 1.364(6) . ?
C27 C28 1.389(7) . ?
C28 C29 1.380(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(7) . ?
C29 H29 0.9500 . ?
C30 O6 1.349(6) . ?
C30 C31 1.394(7) . ?
C31 C32 1.472(7) . ?
C32 N6 1.322(6) . ?
C32 N5 1.383(6) . ?
C33 O5 1.448(6) . ?
C33 C34 1.484(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O6 1.446(6) . ?
C35 C36 1.511(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N6 1.327(6) . ?
C37 N7 1.382(6) . ?
C37 C38 1.457(7) . ?
C38 C39 1.402(7) . ?
C38 C43 1.407(7) . ?
C39 O7 1.364(6) . ?
C39 C40 1.387(7) . ?
C40 C41 1.389(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(7) . ?
C41 H41 0.9500 . ?
C42 O8 1.369(6) . ?
C42 C43 1.413(7) . ?
C43 C44 1.444(7) . ?
C44 N8 1.320(6) . ?
C44 N7 1.383(6) . ?
C45 O7 1.451(6) . ?
C45 C46 1.493(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O8 1.444(5) . ?
C47 C48 1.504(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Cl2 1.764(6) . ?
C49 Cl1 1.772(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 Cl3 1.761(6) . ?
C50 Cl4 1.774(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Co1 N3 1.911(4) . ?
Co1 N5 1.913(4) . ?
Co1 N7 1.917(4) . ?
Co1 N1 1.923(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 C1 N1 127.4(5) . . ?
N8 C1 C2 122.9(4) . . ?
N1 C1 C2 109.6(4) . . ?
C7 C2 C3 121.9(5) . . ?
C7 C2 C1 107.0(4) . . ?
C3 C2 C1 131.1(5) . . ?
O1 C3 C4 125.7(5) . . ?
O1 C3 C2 117.4(5) . . ?
C4 C3 C2 116.8(5) . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
O2 C6 C5 124.4(5) . . ?
O2 C6 C7 119.3(4) . . ?
C5 C6 C7 116.3(5) . . ?
C2 C7 C6 120.7(4) . . ?
C2 C7 C8 106.2(4) . . ?
C6 C7 C8 133.2(5) . . ?
N2 C8 N1 126.8(4) . . ?
N2 C8 C7 123.1(5) . . ?
N1 C8 C7 110.1(4) . . ?
O1 C9 C10 107.5(5) . . ?
O1 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O1 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 108.3(5) . . ?
O2 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O2 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 127.2(5) . . ?
N2 C13 C14 123.1(5) . . ?
N3 C13 C14 109.7(4) . . ?
C19 C14 C15 120.3(4) . . ?
C19 C14 C13 105.8(4) . . ?
C15 C14 C13 133.7(5) . . ?
O3 C15 C16 123.9(5) . . ?
O3 C15 C14 118.6(4) . . ?
C16 C15 C14 117.5(5) . . ?
C15 C16 C17 121.9(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
O4 C18 C17 125.8(5) . . ?
O4 C18 C19 116.8(5) . . ?
C17 C18 C19 117.3(5) . . ?
C14 C19 C18 121.5(5) . . ?
C14 C19 C20 107.1(4) . . ?
C18 C19 C20 131.1(5) . . ?
N4 C20 N3 127.5(5) . . ?
N4 C20 C19 122.2(4) . . ?
N3 C20 C19 110.2(4) . . ?
O3 C21 C22 110.2(4) . . ?
O3 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O3 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C24 111.7(4) . . ?
O4 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O4 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 N5 127.2(5) . . ?
N4 C25 C26 122.0(4) . . ?
N5 C25 C26 110.6(4) . . ?
C31 C26 C27 121.2(5) . . ?
C31 C26 C25 106.9(4) . . ?
C27 C26 C25 131.8(5) . . ?
O5 C27 C28 118.8(4) . . ?
O5 C27 C26 124.7(5) . . ?
C28 C27 C26 116.5(5) . . ?
C29 C28 C27 122.8(5) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
O6 C30 C31 119.4(4) . . ?
O6 C30 C29 123.4(5) . . ?
C31 C30 C29 117.2(5) . . ?
C26 C31 C30 121.5(4) . . ?
C26 C31 C32 105.4(4) . . ?
C30 C31 C32 133.0(5) . . ?
N6 C32 N5 126.9(4) . . ?
N6 C32 C31 122.7(5) . . ?
N5 C32 C31 110.3(4) . . ?
O5 C33 C34 110.0(5) . . ?
O5 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O5 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 C36 113.0(4) . . ?
O6 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
O6 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 N7 127.5(5) . . ?
N6 C37 C38 122.5(5) . . ?
N7 C37 C38 110.0(4) . . ?
C39 C38 C43 120.4(4) . . ?
C39 C38 C37 133.7(5) . . ?
C43 C38 C37 105.7(4) . . ?
O7 C39 C40 123.4(5) . . ?
O7 C39 C38 119.3(4) . . ?
C40 C39 C38 117.4(5) . . ?
C39 C40 C41 121.9(5) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 122.1(5) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
O8 C42 C41 126.0(4) . . ?
O8 C42 C43 117.3(4) . . ?
C41 C42 C43 116.7(5) . . ?
C38 C43 C42 121.4(5) . . ?
C38 C43 C44 107.1(4) . . ?
C42 C43 C44 131.5(5) . . ?
N8 C44 N7 127.2(5) . . ?
N8 C44 C43 122.8(4) . . ?
N7 C44 C43 109.8(4) . . ?
O7 C45 C46 107.4(4) . . ?
O7 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O7 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C47 C48 112.8(4) . . ?
O8 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
O8 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl2 C49 Cl1 110.8(3) . . ?
Cl2 C49 H49A 109.5 . . ?
Cl1 C49 H49A 109.5 . . ?
Cl2 C49 H49B 109.5 . . ?
Cl1 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
Cl3 C50 Cl4 111.5(3) . . ?
Cl3 C50 H50A 109.3 . . ?
Cl4 C50 H50A 109.3 . . ?
Cl3 C50 H50B 109.3 . . ?
Cl4 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
N3 Co1 N5 91.65(16) . . ?
N3 Co1 N7 179.08(18) . . ?
N5 Co1 N7 88.68(16) . . ?
N3 Co1 N1 88.27(17) . . ?
N5 Co1 N1 177.03(17) . . ?
N7 Co1 N1 91.44(16) . . ?
C8 N1 C1 106.9(4) . . ?
C8 N1 Co1 128.2(3) . . ?
C1 N1 Co1 124.7(3) . . ?
C13 N2 C8 121.0(4) . . ?
C20 N3 C13 107.1(4) . . ?
C20 N3 Co1 124.8(3) . . ?
C13 N3 Co1 127.8(3) . . ?
C25 N4 C20 122.4(4) . . ?
C25 N5 C32 106.5(4) . . ?
C25 N5 Co1 125.2(3) . . ?
C32 N5 Co1 128.2(3) . . ?
C32 N6 C37 121.0(4) . . ?
C44 N7 C37 107.3(4) . . ?
C44 N7 Co1 125.1(3) . . ?
C37 N7 Co1 127.6(3) . . ?
C1 N8 C44 123.2(4) . . ?
C3 O1 C9 118.1(4) . . ?
C6 O2 C11 116.0(4) . . ?
C15 O3 C21 117.1(4) . . ?
C18 O4 C23 118.4(4) . . ?
C27 O5 C33 117.0(4) . . ?
C30 O6 C35 117.2(4) . . ?
C39 O7 C45 116.1(4) . . ?
C42 O8 C47 117.6(4) . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.094

