# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_mo_LCAFesalabza_0m
_database_code_depnum_ccdc_archive 'CCDC 1455054'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H106 Cl2 Fe2 N4 O5'
_chemical_formula_weight         1362.26
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'
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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/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                   19.0813(14)
_cell_length_b                   19.8561(16)
_cell_length_c                   20.3191(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.408(3)
_cell_angle_gamma                90
_cell_volume                     7546.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5258
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.82

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.506
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            28962
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.686
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             8355
_reflns_number_gt                5997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+13.7686P] 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         8355
_refine_ls_number_parameters     524
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Fe1 Fe 0.83512(2) 0.11107(2) 0.46151(2) 0.01668(10) Uani 1 1 d . . . . .
Cl1 Cl 0.89842(4) 0.07748(3) 0.38521(3) 0.02961(16) Uani 1 1 d . . . . .
N1 N 0.92203(10) 0.08752(9) 0.54209(10) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.84966(10) 0.21041(9) 0.49479(10) 0.0163(4) Uani 1 1 d . . . . .
O1 O 0.78502(8) 0.04416(8) 0.49726(8) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.75058(9) 0.14250(8) 0.40410(8) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.80313(13) -0.01103(11) 0.53361(12) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.75040(13) -0.06079(12) 0.53733(12) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.77221(13) -0.11722(12) 0.57628(12) 0.0208(5) Uani 1 1 d . . . . .
H3 H 0.7374 -0.1509 0.5787 0.025 Uiso 1 1 calc R U . . .
C4 C 0.84216(13) -0.12822(11) 0.61245(12) 0.0203(5) Uani 1 1 d D . . . .
C5 C 0.89159(13) -0.07822(11) 0.60902(12) 0.0196(5) Uani 1 1 d . . . . .
H5 H 0.9392 -0.0834 0.6334 0.023 Uiso 1 1 calc R U . . .
C6 C 0.87327(12) -0.01986(11) 0.57037(12) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.92811(13) 0.03029(11) 0.57345(12) 0.0174(5) Uani 1 1 d . . . . .
H7 H 0.9732 0.0206 0.6011 0.021 Uiso 1 1 calc R U . . .
C8 C 0.98375(12) 0.13000(12) 0.54974(12) 0.0166(5) Uani 1 1 d . . . . .
C9 C 1.05076(12) 0.10444(12) 0.54652(12) 0.0190(5) Uani 1 1 d . . . . .
H9 H 1.0570 0.0575 0.5407 0.023 Uiso 1 1 calc R U . . .
C10 C 1.10846(13) 0.14781(13) 0.55189(12) 0.0218(5) Uani 1 1 d . . . . .
H10 H 1.1543 0.1307 0.5494 0.026 Uiso 1 1 calc R U . . .
C11 C 1.09922(13) 0.21613(13) 0.56091(13) 0.0234(6) Uani 1 1 d . . . . .
H11 H 1.1390 0.2457 0.5656 0.028 Uiso 1 1 calc R U . . .
C12 C 1.03191(13) 0.24156(12) 0.56319(12) 0.0210(5) Uani 1 1 d . . . . .
H12 H 1.0260 0.2885 0.5691 0.025 Uiso 1 1 calc R U . . .
C13 C 0.97325(12) 0.19909(11) 0.55697(12) 0.0172(5) Uani 1 1 d . . . . .
C14 C 0.89948(12) 0.22497(12) 0.55879(12) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.8818 0.2034 0.5963 0.023 Uiso 1 1 calc R U . . .
H14B H 0.9015 0.2742 0.5667 0.023 Uiso 1 1 calc R U . . .
C15 C 0.82052(12) 0.26145(12) 0.46014(12) 0.0185(5) Uani 1 1 d . . . . .
H15 H 0.8340 0.3048 0.4782 0.022 Uiso 1 1 calc R U . . .
C16 C 0.77019(12) 0.25987(12) 0.39765(12) 0.0172(5) Uani 1 1 d . . . . .
C17 C 0.75228(13) 0.32199(12) 0.36438(12) 0.0199(5) Uani 1 1 d . . . . .
H17 H 0.7738 0.3622 0.3841 0.024 Uiso 1 1 calc R U . . .
C18 C 0.70455(13) 0.32542(12) 0.30432(12) 0.0198(5) Uani 1 1 d . . . . .
C19 C 0.67342(13) 0.26433(12) 0.27782(13) 0.0196(5) Uani 1 1 d . . . . .
H19 H 0.6414 0.2659 0.2356 0.024 Uiso 1 1 calc R U . . .
C20 C 0.68616(13) 0.20214(12) 0.30901(12) 0.0186(5) Uani 1 1 d . . . . .
C21 C 0.73690(12) 0.19974(11) 0.37069(12) 0.0177(5) Uani 1 1 d . . . . .
C22 C 0.67330(13) -0.05165(13) 0.49838(13) 0.0246(6) Uani 1 1 d . . . . .
C23 C 0.64069(14) 0.01340(14) 0.52019(15) 0.0323(7) Uani 1 1 d . . . . .
H23A H 0.6407 0.0113 0.5684 0.049 Uiso 1 1 calc R U . . .
H23B H 0.5915 0.0182 0.4951 0.049 Uiso 1 1 calc R U . . .
H23C H 0.6691 0.0521 0.5110 0.049 Uiso 1 1 calc R U . . .
C24 C 0.67291(15) -0.04995(14) 0.42281(13) 0.0311(6) Uani 1 1 d . . . . .
H24A H 0.7032 -0.0129 0.4130 0.047 Uiso 1 1 calc R U . . .
H24B H 0.6239 -0.0432 0.3980 0.047 Uiso 1 1 calc R U . . .
H24C H 0.6914 -0.0927 0.4092 0.047 Uiso 1 1 calc R U . . .
C25 C 0.62495(14) -0.11022(14) 0.51121(15) 0.0339(7) Uani 1 1 d . . . . .
H25A H 0.6433 -0.1525 0.4965 0.051 Uiso 1 1 calc R U . . .
H25B H 0.5762 -0.1026 0.4860 0.051 Uiso 1 1 calc R U . . .
H25C H 0.6245 -0.1128 0.5593 0.051 Uiso 1 1 calc R U . . .
C26 C 0.86353(13) -0.19197(12) 0.65434(13) 0.0253(6) Uani 1 1 d D . . . .
C27 C 0.8047(2) -0.24379(19) 0.6458(2) 0.0347(11) Uani 0.65 1 d D . P A 1
H27A H 0.7636 -0.2253 0.6619 0.052 Uiso 0.65 1 calc R U P A 1
H27B H 0.8220 -0.2842 0.6717 0.052 Uiso 0.65 1 calc R U P A 1
H27C H 0.7904 -0.2556 0.5982 0.052 Uiso 0.65 1 calc R U P A 1
C28 C 0.8848(2) -0.1712(2) 0.72854(17) 0.0306(10) Uani 0.65 1 d D . P A 1
H28A H 0.8432 -0.1520 0.7434 0.046 Uiso 0.65 1 calc R U P A 1
H28B H 0.9231 -0.1376 0.7337 0.046 Uiso 0.65 1 calc R U P A 1
H28C H 0.9016 -0.2109 0.7558 0.046 Uiso 0.65 1 calc R U P A 1
C29 C 0.9303(2) -0.22332(18) 0.6331(2) 0.0255(9) Uani 0.65 1 d D . P A 1
H29A H 0.9452 -0.2636 0.6601 0.038 Uiso 0.65 1 calc R U P A 1
H29B H 0.9693 -0.1904 0.6402 0.038 Uiso 0.65 1 calc R U P A 1
H29C H 0.9184 -0.2357 0.5855 0.038 Uiso 0.65 1 calc R U P A 1
C27' C 0.8450(5) -0.2536(3) 0.6076(4) 0.051(3) Uani 0.35 1 d D . P A 2
H27D H 0.8751 -0.2533 0.5737 0.077 Uiso 0.35 1 calc R U P A 2
H27E H 0.7946 -0.2514 0.5853 0.077 Uiso 0.35 1 calc R U P A 2
H27F H 0.8536 -0.2950 0.6341 0.077 Uiso 0.35 1 calc R U P A 2
C28' C 0.8149(4) -0.1982(4) 0.7078(4) 0.046(2) Uani 0.35 1 d D . P A 2
H28D H 0.8231 -0.2419 0.7304 0.070 Uiso 0.35 1 calc R U P A 2
H28E H 0.7646 -0.1945 0.6855 0.070 Uiso 0.35 1 calc R U P A 2
H28F H 0.8267 -0.1620 0.7410 0.070 Uiso 0.35 1 calc R U P A 2
C29' C 0.9396(3) -0.1940(4) 0.6895(5) 0.053(3) Uani 0.35 1 d D . P A 2
H29D H 0.9705 -0.1941 0.6564 0.080 Uiso 0.35 1 calc R U P A 2
H29E H 0.9481 -0.2350 0.7169 0.080 Uiso 0.35 1 calc R U P A 2
H29F H 0.9502 -0.1544 0.7185 0.080 Uiso 0.35 1 calc R U P A 2
C30 C 0.68560(13) 0.39120(12) 0.26527(13) 0.0230(5) Uani 1 1 d . . . . .
C31 C 0.71435(16) 0.45255(13) 0.30761(14) 0.0315(6) Uani 1 1 d . . . . .
H31A H 0.7667 0.4515 0.3173 0.047 Uiso 1 1 calc R U . . .
H31B H 0.6969 0.4517 0.3499 0.047 Uiso 1 1 calc R U . . .
H31C H 0.6978 0.4938 0.2828 0.047 Uiso 1 1 calc R U . . .
C32 C 0.71910(15) 0.39087(14) 0.20270(14) 0.0319(6) Uani 1 1 d . . . . .
H32A H 0.7713 0.3894 0.2163 0.048 Uiso 1 1 calc R U . . .
H32B H 0.7049 0.4318 0.1764 0.048 Uiso 1 1 calc R U . . .
H32C H 0.7025 0.3512 0.1753 0.048 Uiso 1 1 calc R U . . .
C33 C 0.60393(15) 0.39848(14) 0.24440(16) 0.0358(7) Uani 1 1 d . . . . .
H33A H 0.5924 0.4412 0.2206 0.054 Uiso 1 1 calc R U . . .
H33B H 0.5826 0.3977 0.2845 0.054 Uiso 1 1 calc R U . . .
H33C H 0.5847 0.3611 0.2148 0.054 Uiso 1 1 calc R U . . .
C34 C 0.64653(13) 0.13832(12) 0.27991(13) 0.0240(6) Uani 1 1 d . . . . .
C35 C 0.60148(14) 0.11227(13) 0.32927(14) 0.0298(6) Uani 1 1 d . . . . .
H35A H 0.6328 0.1018 0.3724 0.045 Uiso 1 1 calc R U . . .
H35B H 0.5759 0.0715 0.3110 0.045 Uiso 1 1 calc R U . . .
H35C H 0.5669 0.1469 0.3359 0.045 Uiso 1 1 calc R U . . .
C36 C 0.59602(14) 0.15249(13) 0.21260(14) 0.0310(6) Uani 1 1 d . . . . .
H36A H 0.5606 0.1863 0.2191 0.046 Uiso 1 1 calc R U . . .
H36B H 0.5716 0.1108 0.1954 0.046 Uiso 1 1 calc R U . . .
H36C H 0.6237 0.1695 0.1803 0.046 Uiso 1 1 calc R U . . .
C37 C 0.69911(15) 0.08334(13) 0.26684(15) 0.0323(7) Uani 1 1 d . . . . .
H37A H 0.7237 0.0984 0.2314 0.049 Uiso 1 1 calc R U . . .
H37B H 0.6727 0.0418 0.2527 0.049 Uiso 1 1 calc R U . . .
H37C H 0.7343 0.0749 0.3081 0.049 Uiso 1 1 calc R U . . .
O1S O 1.0045(14) 0.3782(5) 0.2439(14) 0.056(3) Uani 0.3 1 d D U P B -1
C1S C 0.9577(10) 0.4176(9) 0.2769(9) 0.057(4) Uani 0.3 1 d D U P B -1
H1S1 H 0.9179 0.4357 0.2428 0.069 Uiso 0.3 1 calc R U P B -1
H1S2 H 0.9846 0.4561 0.3003 0.069 Uiso 0.3 1 calc R U P B -1
C2S C 0.9271(12) 0.3746(11) 0.3283(9) 0.046(4) Uani 0.3 1 d D U P B -1
H2S1 H 0.8919 0.3427 0.3043 0.069 Uiso 0.3 1 calc R U P B -1
H2S2 H 0.9041 0.4041 0.3563 0.069 Uiso 0.3 1 calc R U P B -1
H2S3 H 0.9660 0.3497 0.3568 0.069 Uiso 0.3 1 calc R U P B -1
C3S C 1.0355(13) 0.4175(9) 0.1962(9) 0.061(4) Uani 0.3 1 d D U P B -1
H3S1 H 1.0757 0.4452 0.2202 0.073 Uiso 0.3 1 calc R U P B -1
H3S2 H 0.9991 0.4479 0.1702 0.073 Uiso 0.3 1 calc R U P B -1
C4S C 1.0620(13) 0.3672(13) 0.1491(11) 0.054(5) Uani 0.3 1 d D U P B -1
H4S1 H 1.0812 0.3271 0.1746 0.082 Uiso 0.3 1 calc R U P B -1
H4S2 H 1.0997 0.3883 0.1296 0.082 Uiso 0.3 1 calc R U P B -1
H4S3 H 1.0222 0.3542 0.1131 0.082 Uiso 0.3 1 calc R U P B -1
O1S' O 0.9972(13) 0.3804(10) 0.2870(10) 0.082(5) Uani 0.2 1 d D U P C -2
C1S' C 0.952(3) 0.4044(16) 0.3327(19) 0.083(6) Uani 0.2 1 d D U P C -2
H1S3 H 0.9038 0.4161 0.3081 0.100 Uiso 0.2 1 calc R U P C -2
H1S4 H 0.9739 0.4441 0.3585 0.100 Uiso 0.2 1 calc R U P C -2
C2S' C 0.9509(12) 0.3431(12) 0.3786(13) 0.066(5) Uani 0.2 1 d D U P C -2
H2S4 H 0.9195 0.3084 0.3543 0.098 Uiso 0.2 1 calc R U P C -2
H2S5 H 0.9328 0.3569 0.4185 0.098 Uiso 0.2 1 calc R U P C -2
H2S6 H 0.9993 0.3250 0.3923 0.098 Uiso 0.2 1 calc R U P C -2
C3S' C 1.0171(17) 0.4291(11) 0.2411(13) 0.079(5) Uani 0.2 1 d D U P C -2
H3S3 H 1.0572 0.4567 0.2653 0.095 Uiso 0.2 1 calc R U P C -2
H3S4 H 0.9761 0.4595 0.2253 0.095 Uiso 0.2 1 calc R U P C -2
C4S' C 1.040(3) 0.3960(14) 0.1793(18) 0.070(6) Uani 0.2 1 d D U P C -2
H4S4 H 1.0763 0.3617 0.1945 0.104 Uiso 0.2 1 calc R U P C -2
H4S5 H 1.0592 0.4305 0.1534 0.104 Uiso 0.2 1 calc R U P C -2
H4S6 H 0.9980 0.3749 0.1509 0.104 Uiso 0.2 1 calc R U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8659(16) . ?
Fe1 O2 1.8995(16) . ?
Fe1 N2 2.0858(19) . ?
Fe1 N1 2.139(2) . ?
Fe1 Cl1 2.2466(7) . ?
N1 C7 1.297(3) . ?
N1 C8 1.432(3) . ?
N2 C15 1.295(3) . ?
N2 C14 1.480(3) . ?
O1 C1 1.329(3) . ?
O2 C21 1.323(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.423(3) . ?
C2 C3 1.387(3) . ?
C2 C22 1.537(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.381(3) . ?
C4 C26 1.535(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.437(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.506(3) . ?
C15 C16 1.433(3) . ?
C16 C21 1.411(3) . ?
C16 C17 1.416(3) . ?
C17 C18 1.372(3) . ?
C18 C19 1.410(3) . ?
C18 C30 1.534(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.425(3) . ?
C20 C34 1.533(3) . ?
C22 C24 1.534(4) . ?
C22 C23 1.537(4) . ?
C22 C25 1.539(3) . ?
C26 C29' 1.486(6) . ?
C26 C27 1.507(4) . ?
C26 C28 1.538(4) . ?
C26 C27' 1.546(6) . ?
C26 C29 1.554(4) . ?
C26 C28' 1.567(6) . ?
C30 C31 1.529(4) . ?
C30 C32 1.532(4) . ?
C30 C33 1.539(4) . ?
C34 C35 1.534(4) . ?
C34 C36 1.535(4) . ?
C34 C37 1.541(3) . ?
O1S C1S 1.446(9) . ?
O1S C3S 1.458(9) . ?
C1S C2S 1.550(9) . ?
C3S C4S 1.536(9) . ?
O1S' C3S' 1.446(10) . ?
O1S' C1S' 1.461(10) . ?
C1S' C2S' 1.536(10) . ?
C3S' C4S' 1.552(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 91.99(7) . . ?
O1 Fe1 N2 126.35(8) . . ?
O2 Fe1 N2 86.03(7) . . ?
O1 Fe1 N1 85.73(7) . . ?
O2 Fe1 N1 167.84(7) . . ?
N2 Fe1 N1 85.72(7) . . ?
O1 Fe1 Cl1 116.36(6) . . ?
O2 Fe1 Cl1 100.42(6) . . ?
N2 Fe1 Cl1 116.70(6) . . ?
N1 Fe1 Cl1 91.27(6) . . ?
C7 N1 C8 118.1(2) . . ?
C7 N1 Fe1 123.25(16) . . ?
C8 N1 Fe1 116.79(15) . . ?
C15 N2 C14 117.2(2) . . ?
C15 N2 Fe1 123.27(16) . . ?
C14 N2 Fe1 119.40(14) . . ?
C1 O1 Fe1 134.98(15) . . ?
C21 O2 Fe1 130.89(15) . . ?
O1 C1 C6 120.9(2) . . ?
O1 C1 C2 119.6(2) . . ?
C6 C1 C2 119.5(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C22 122.5(2) . . ?
C1 C2 C22 120.4(2) . . ?
C2 C3 C4 124.7(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C26 120.8(2) . . ?
C3 C4 C26 122.6(2) . . ?
C4 C5 C6 121.6(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 116.7(2) . . ?
C1 C6 C7 123.0(2) . . ?
N1 C7 C6 126.3(2) . . ?
C9 C8 C13 121.0(2) . . ?
C9 C8 N1 121.6(2) . . ?
C13 C8 N1 117.2(2) . . ?
C10 C9 C8 119.6(2) . . ?
C11 C10 C9 120.0(2) . . ?
C10 C11 C12 120.2(2) . . ?
C13 C12 C11 120.7(2) . . ?
C12 C13 C8 118.4(2) . . ?
C12 C13 C14 122.1(2) . . ?
C8 C13 C14 119.4(2) . . ?
N2 C14 C13 110.66(19) . . ?
N2 C15 C16 127.2(2) . . ?
C21 C16 C17 120.3(2) . . ?
C21 C16 C15 122.3(2) . . ?
C17 C16 C15 117.4(2) . . ?
C18 C17 C16 121.5(2) . . ?
C17 C18 C19 116.9(2) . . ?
C17 C18 C30 123.3(2) . . ?
C19 C18 C30 119.8(2) . . ?
C20 C19 C18 124.7(2) . . ?
C19 C20 C21 117.3(2) . . ?
C19 C20 C34 122.1(2) . . ?
C21 C20 C34 120.6(2) . . ?
O2 C21 C16 120.0(2) . . ?
O2 C21 C20 120.7(2) . . ?
C16 C21 C20 119.2(2) . . ?
C24 C22 C23 110.4(2) . . ?
C24 C22 C2 109.4(2) . . ?
C23 C22 C2 110.6(2) . . ?
C24 C22 C25 107.6(2) . . ?
C23 C22 C25 107.2(2) . . ?
C2 C22 C25 111.6(2) . . ?
C29' C26 C4 114.6(3) . . ?
C27 C26 C4 112.9(2) . . ?
C27 C26 C28 110.0(3) . . ?
C4 C26 C28 108.2(2) . . ?
C29' C26 C27' 110.9(5) . . ?
C4 C26 C27' 108.0(3) . . ?
C27 C26 C29 109.1(3) . . ?
C4 C26 C29 108.6(2) . . ?
C28 C26 C29 107.9(3) . . ?
C29' C26 C28' 108.7(5) . . ?
C4 C26 C28' 108.7(3) . . ?
C27' C26 C28' 105.6(4) . . ?
C31 C30 C32 107.9(2) . . ?
C31 C30 C18 111.4(2) . . ?
C32 C30 C18 109.3(2) . . ?
C31 C30 C33 108.1(2) . . ?
C32 C30 C33 109.7(2) . . ?
C18 C30 C33 110.2(2) . . ?
C20 C34 C35 108.9(2) . . ?
C20 C34 C36 111.5(2) . . ?
C35 C34 C36 108.1(2) . . ?
C20 C34 C37 111.3(2) . . ?
C35 C34 C37 110.0(2) . . ?
C36 C34 C37 107.0(2) . . ?
C1S O1S C3S 112.7(10) . . ?
O1S C1S C2S 111.3(14) . . ?
O1S C3S C4S 107.0(15) . . ?
C3S' O1S' C1S' 117.0(18) . . ?
O1S' C1S' C2S' 102.2(18) . . ?
O1S' C3S' C4S' 113(2) . . ?

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
O2 Fe1 O1 C1 165.3(2) . . . . ?
N2 Fe1 O1 C1 -108.2(2) . . . . ?
N1 Fe1 O1 C1 -26.7(2) . . . . ?
Cl1 Fe1 O1 C1 62.6(2) . . . . ?
O1 Fe1 O2 C21 163.5(2) . . . . ?
N2 Fe1 O2 C21 37.2(2) . . . . ?
N1 Fe1 O2 C21 84.6(4) . . . . ?
Cl1 Fe1 O2 C21 -79.2(2) . . . . ?
Fe1 O1 C1 C6 19.2(4) . . . . ?
Fe1 O1 C1 C2 -163.04(17) . . . . ?
O1 C1 C2 C3 -179.7(2) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
O1 C1 C2 C22 1.3(3) . . . . ?
C6 C1 C2 C22 179.2(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C22 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C26 -179.5(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C26 C4 C5 C6 179.3(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 176.8(2) . . . . ?
O1 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
O1 C1 C6 C7 2.7(4) . . . . ?
C2 C1 C6 C7 -175.1(2) . . . . ?
C8 N1 C7 C6 -177.9(2) . . . . ?
Fe1 N1 C7 C6 -13.9(3) . . . . ?
C5 C6 C7 N1 -179.6(2) . . . . ?
C1 C6 C7 N1 -2.7(4) . . . . ?
C7 N1 C8 C9 44.2(3) . . . . ?
Fe1 N1 C8 C9 -120.8(2) . . . . ?
C7 N1 C8 C13 -139.1(2) . . . . ?
Fe1 N1 C8 C13 55.8(2) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
N1 C8 C9 C10 177.8(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
N1 C8 C13 C12 -178.8(2) . . . . ?
C9 C8 C13 C14 178.7(2) . . . . ?
N1 C8 C13 C14 2.1(3) . . . . ?
C15 N2 C14 C13 -118.4(2) . . . . ?
Fe1 N2 C14 C13 57.4(2) . . . . ?
C12 C13 C14 N2 118.5(2) . . . . ?
C8 C13 C14 N2 -62.4(3) . . . . ?
C14 N2 C15 C16 -179.0(2) . . . . ?
Fe1 N2 C15 C16 5.4(3) . . . . ?
N2 C15 C16 C21 10.4(4) . . . . ?
N2 C15 C16 C17 -172.1(2) . . . . ?
C21 C16 C17 C18 -2.4(4) . . . . ?
C15 C16 C17 C18 -180.0(2) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 C30 -177.7(2) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C30 C18 C19 C20 -179.4(2) . . . . ?
C18 C19 C20 C21 -3.0(4) . . . . ?
C18 C19 C20 C34 175.6(2) . . . . ?
Fe1 O2 C21 C16 -32.9(3) . . . . ?
Fe1 O2 C21 C20 150.12(18) . . . . ?
C17 C16 C21 O2 -175.8(2) . . . . ?
C15 C16 C21 O2 1.6(3) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
C15 C16 C21 C20 178.6(2) . . . . ?
C19 C20 C21 O2 178.4(2) . . . . ?
C34 C20 C21 O2 -0.2(3) . . . . ?
C19 C20 C21 C16 1.4(3) . . . . ?
C34 C20 C21 C16 -177.3(2) . . . . ?
C3 C2 C22 C24 -116.2(3) . . . . ?
C1 C2 C22 C24 62.7(3) . . . . ?
C3 C2 C22 C23 122.0(3) . . . . ?
C1 C2 C22 C23 -59.1(3) . . . . ?
C3 C2 C22 C25 2.7(3) . . . . ?
C1 C2 C22 C25 -178.3(2) . . . . ?
C5 C4 C26 C29' 0.3(5) . . . . ?
C3 C4 C26 C29' -179.3(5) . . . . ?
C5 C4 C26 C27 -173.7(3) . . . . ?
C3 C4 C26 C27 6.7(4) . . . . ?
C5 C4 C26 C28 64.3(3) . . . . ?
C3 C4 C26 C28 -115.2(3) . . . . ?
C5 C4 C26 C27' -123.9(4) . . . . ?
C3 C4 C26 C27' 56.6(5) . . . . ?
C5 C4 C26 C29 -52.6(3) . . . . ?
C3 C4 C26 C29 127.8(3) . . . . ?
C5 C4 C26 C28' 122.0(4) . . . . ?
C3 C4 C26 C28' -57.6(4) . . . . ?
C17 C18 C30 C31 -11.3(3) . . . . ?
C19 C18 C30 C31 170.1(2) . . . . ?
C17 C18 C30 C32 108.0(3) . . . . ?
C19 C18 C30 C32 -70.6(3) . . . . ?
C17 C18 C30 C33 -131.3(3) . . . . ?
C19 C18 C30 C33 50.1(3) . . . . ?
C19 C20 C34 C35 -116.4(3) . . . . ?
C21 C20 C34 C35 62.2(3) . . . . ?
C19 C20 C34 C36 2.8(3) . . . . ?
C21 C20 C34 C36 -178.7(2) . . . . ?
C19 C20 C34 C37 122.1(3) . . . . ?
C21 C20 C34 C37 -59.3(3) . . . . ?
C3S O1S C1S C2S -178.8(19) . . . . ?
C1S O1S C3S C4S -161(2) . . . . ?
C3S' O1S' C1S' C2S' -173(3) . . . . ?
C1S' O1S' C3S' C4S' -159(5) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.066
_shelxl_version_number           2014-3
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LCACosalabzaOAC_04
_database_code_depnum_ccdc_archive 'CCDC 1455055'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H51 Co N2 O4'
_chemical_formula_weight         670.74
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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.1775(8)
_cell_length_b                   23.4462(15)
_cell_length_c                   13.3026(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.093(2)
_cell_angle_gamma                90
_cell_volume                     3659.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.18

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            ?
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         25.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6677
_reflns_number_gt                5324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+9.6578P] 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         6677
_refine_ls_number_parameters     756
_refine_ls_number_restraints     686
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2184
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_restrained_S_all      1.234
_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
C16 C 0.3827(4) 0.26696(19) 0.3248(4) 0.0241(10) Uani 1 1 d . . . . .
C17 C 0.4323(4) 0.30168(19) 0.4199(4) 0.0266(10) Uani 1 1 d . . . . .
C18 C 0.5376(4) 0.3265(2) 0.4448(4) 0.0375(12) Uani 1 1 d . . . . .
H18 H 0.5742 0.3503 0.5093 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5884(5) 0.3165(3) 0.3754(5) 0.0463(14) Uani 1 1 d . . . . .
H19 H 0.6602 0.3333 0.3933 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5366(5) 0.2826(3) 0.2811(5) 0.0442(14) Uani 1 1 d . . . . .
H20 H 0.5729 0.2761 0.2348 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4315(4) 0.2580(2) 0.2534(4) 0.0344(12) Uani 1 1 d . . . . .
H21 H 0.3939 0.2355 0.1871 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3765(4) 0.3071(2) 0.4954(4) 0.0302(11) Uani 1 1 d . . . . .
H22A H 0.4156 0.3379 0.5504 0.036 Uiso 0.702(4) 1 calc R U P A 1
H22B H 0.3895 0.2712 0.5386 0.036 Uiso 0.702(4) 1 calc R U P A 1
H22C H 0.3594 0.2692 0.5166 0.036 Uiso 0.298(4) 1 calc R U P A 2
H22D H 0.4253 0.3286 0.5648 0.036 Uiso 0.298(4) 1 calc R U P A 2
C38 C 0.1311(4) 0.3210(2) 0.1115(4) 0.0388(12) Uani 1 1 d . . . . .
C39 C 0.1070(6) 0.3409(3) -0.0031(5) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.1116 0.3085 -0.0475 0.106 Uiso 1 1 calc R U . . .
H39B H 0.1632 0.3698 0.0029 0.106 Uiso 1 1 calc R U . . .
H39C H 0.0304 0.3574 -0.0404 0.106 Uiso 1 1 calc R U . . .
O2 O 0.0793(3) 0.27918(14) 0.1266(3) 0.0297(8) Uani 1 1 d . . . . .
O3 O 0.2045(3) 0.34601(15) 0.1995(3) 0.0423(9) Uani 1 1 d . . . . .
Co1A Co 0.1563(4) 0.29192(16) 0.2914(4) 0.0222(7) Uani 0.702(4) 1 d D . P A 1
O1A O 0.0882(7) 0.2365(3) 0.3415(7) 0.0259(18) Uani 0.702(4) 1 d D U P A 1
N1A N 0.2728(10) 0.2414(4) 0.3017(16) 0.019(3) Uani 0.702(4) 1 d D U P A 1
C1A C 0.2590(9) 0.1873(4) 0.2906(12) 0.020(2) Uani 0.702(4) 1 d D U P A 1
H1A H 0.3167 0.1660 0.2836 0.024 Uiso 0.702(4) 1 calc R U P A 1
C2A C 0.1642(10) 0.1561(4) 0.2878(14) 0.0209(18) Uani 0.702(4) 1 d D U P A 1
C3A C 0.0851(8) 0.1821(4) 0.3179(8) 0.0223(18) Uani 0.702(4) 1 d D U P A 1
C4A C 0.0019(7) 0.1453(5) 0.3290(7) 0.0264(17) Uani 0.702(4) 1 d D U P A 1
C5A C 0.0022(8) 0.0885(4) 0.3028(7) 0.0313(19) Uani 0.702(4) 1 d D U P A 1
H5A H -0.0540 0.0648 0.3076 0.038 Uiso 0.702(4) 1 calc R U P A 1
C6A C 0.0781(8) 0.0625(4) 0.2695(8) 0.0372(19) Uani 0.702(4) 1 d D U P A 1
C7A C 0.1615(9) 0.0974(4) 0.2646(11) 0.032(2) Uani 0.702(4) 1 d D U P A 1
H7A H 0.2167 0.0814 0.2455 0.039 Uiso 0.702(4) 1 calc R U P A 1
C8A C -0.0818(6) 0.1691(5) 0.3678(7) 0.0384(19) Uani 0.702(4) 1 d D U P A 1
C9A C -0.0165(8) 0.1949(5) 0.4877(8) 0.055(3) Uani 0.702(4) 1 d D U P A 1
H9AA H 0.0332 0.1658 0.5396 0.083 Uiso 0.702(4) 1 calc R U P A 1
H9AB H -0.0712 0.2080 0.5137 0.083 Uiso 0.702(4) 1 calc R U P A 1
H9AC H 0.0297 0.2272 0.4856 0.083 Uiso 0.702(4) 1 calc R U P A 1
C10A C -0.1544(8) 0.2175(6) 0.2879(10) 0.063(3) Uani 0.702(4) 1 d D U P A 1
H10A H -0.1043 0.2486 0.2891 0.094 Uiso 0.702(4) 1 calc R U P A 1
H10B H -0.2088 0.2317 0.3134 0.094 Uiso 0.702(4) 1 calc R U P A 1
H10C H -0.1960 0.2026 0.2109 0.094 Uiso 0.702(4) 1 calc R U P A 1
C11A C -0.1627(7) 0.1231(5) 0.3730(8) 0.052(2) Uani 0.702(4) 1 d D U P A 1
H11A H -0.2124 0.1094 0.2966 0.078 Uiso 0.702(4) 1 calc R U P A 1
H11B H -0.2092 0.1395 0.4060 0.078 Uiso 0.702(4) 1 calc R U P A 1
H11C H -0.1178 0.0913 0.4198 0.078 Uiso 0.702(4) 1 calc R U P A 1
C12A C 0.0674(9) -0.0007(4) 0.2444(10) 0.060(2) Uani 0.702(4) 1 d D U P A 1
C13A C 0.1577(12) -0.0207(5) 0.2090(13) 0.081(4) Uani 0.702(4) 1 d D U P A 1
H13A H 0.1524 0.0024 0.1455 0.121 Uiso 0.702(4) 1 calc R U P A 1
H13B H 0.1444 -0.0609 0.1862 0.121 Uiso 0.702(4) 1 calc R U P A 1
H13C H 0.2338 -0.0165 0.2728 0.121 Uiso 0.702(4) 1 calc R U P A 1
C14A C 0.0845(13) -0.0367(5) 0.3457(13) 0.093(4) Uani 0.702(4) 1 d D U P A 1
H14A H 0.1628 -0.0321 0.4054 0.140 Uiso 0.702(4) 1 calc R U P A 1
H14B H 0.0706 -0.0769 0.3233 0.140 Uiso 0.702(4) 1 calc R U P A 1
H14C H 0.0310 -0.0244 0.3738 0.140 Uiso 0.702(4) 1 calc R U P A 1
C15A C -0.0475(11) -0.0127(6) 0.1468(12) 0.093(4) Uani 0.702(4) 1 d D U P A 1
H15A H -0.1063 -0.0103 0.1724 0.139 Uiso 0.702(4) 1 calc R U P A 1
H15B H -0.0476 -0.0510 0.1173 0.139 Uiso 0.702(4) 1 calc R U P A 1
H15C H -0.0634 0.0155 0.0870 0.139 Uiso 0.702(4) 1 calc R U P A 1
O4A O 0.0363(5) 0.3415(3) 0.2660(6) 0.0313(19) Uani 0.702(4) 1 d D U P A 1
N2A N 0.2501(5) 0.3195(3) 0.4393(5) 0.0247(17) Uani 0.702(4) 1 d D U P A 1
C23A C 0.2090(5) 0.3446(3) 0.4979(5) 0.0272(14) Uani 0.702(4) 1 d D U P A 1
H23A H 0.2606 0.3532 0.5742 0.033 Uiso 0.702(4) 1 calc R U P A 1
C24A C 0.0921(5) 0.3613(3) 0.4596(5) 0.0278(14) Uani 0.702(4) 1 d D U P A 1
C25A C 0.0140(5) 0.3619(3) 0.3431(6) 0.0319(15) Uani 0.702(4) 1 d D U P A 1
C26A C -0.0961(6) 0.3888(3) 0.3096(5) 0.0316(15) Uani 0.702(4) 1 d D U P A 1
C27A C -0.1210(6) 0.4060(3) 0.3949(6) 0.0288(15) Uani 0.702(4) 1 d D U P A 1
H27A H -0.1949 0.4213 0.3733 0.035 Uiso 0.702(4) 1 calc R U P A 1
C28A C -0.0458(5) 0.4030(3) 0.5123(6) 0.0263(13) Uani 0.702(4) 1 d D U P A 1
C29A C 0.0607(5) 0.3813(3) 0.5411(5) 0.0258(14) Uani 0.702(4) 1 d D U P A 1
H29A H 0.1148 0.3798 0.6186 0.031 Uiso 0.702(4) 1 calc R U P A 1
C30A C -0.1786(7) 0.3974(4) 0.1841(7) 0.0397(19) Uani 0.702(4) 1 d D U P A 1
C31A C -0.2879(7) 0.4273(4) 0.1670(7) 0.053(2) Uani 0.702(4) 1 d D U P A 1
H31A H -0.3247 0.4053 0.2040 0.079 Uiso 0.702(4) 1 calc R U P A 1
H31B H -0.3396 0.4303 0.0861 0.079 Uiso 0.702(4) 1 calc R U P A 1
H31C H -0.2697 0.4656 0.2000 0.079 Uiso 0.702(4) 1 calc R U P A 1
C32A C -0.2138(7) 0.3398(4) 0.1208(7) 0.052(2) Uani 0.702(4) 1 d D U P A 1
H32A H -0.1469 0.3217 0.1206 0.079 Uiso 0.702(4) 1 calc R U P A 1
H32B H -0.2717 0.3464 0.0429 0.079 Uiso 0.702(4) 1 calc R U P A 1
H32C H -0.2451 0.3148 0.1589 0.079 Uiso 0.702(4) 1 calc R U P A 1
C33A C -0.1199(10) 0.4341(5) 0.1292(9) 0.049(3) Uani 0.702(4) 1 d D U P A 1
H33A H -0.1021 0.4718 0.1649 0.073 Uiso 0.702(4) 1 calc R U P A 1
H33B H -0.1711 0.4383 0.0483 0.073 Uiso 0.702(4) 1 calc R U P A 1
H33C H -0.0493 0.4154 0.1394 0.073 Uiso 0.702(4) 1 calc R U P A 1
C34A C -0.0832(9) 0.4265(5) 0.5986(7) 0.0284(19) Uani 0.702(4) 1 d D U P A 1
C35A C 0.0068(6) 0.4133(3) 0.7203(6) 0.0356(17) Uani 0.702(4) 1 d D U P A 1
H35A H 0.0261 0.3726 0.7268 0.053 Uiso 0.702(4) 1 calc R U P A 1
H35B H -0.0239 0.4228 0.7729 0.053 Uiso 0.702(4) 1 calc R U P A 1
H35C H 0.0754 0.4360 0.7386 0.053 Uiso 0.702(4) 1 calc R U P A 1
C36A C -0.1002(8) 0.4899(4) 0.5842(7) 0.031(2) Uani 0.702(4) 1 d D U P A 1
H36A H -0.0273 0.5084 0.6019 0.046 Uiso 0.702(4) 1 calc R U P A 1
H36B H -0.1294 0.5042 0.6353 0.046 Uiso 0.702(4) 1 calc R U P A 1
H36C H -0.1551 0.4984 0.5060 0.046 Uiso 0.702(4) 1 calc R U P A 1
C37A C -0.1944(7) 0.3979(4) 0.5789(8) 0.040(2) Uani 0.702(4) 1 d D U P A 1
H37A H -0.2530 0.4059 0.5019 0.060 Uiso 0.702(4) 1 calc R U P A 1
H37B H -0.2192 0.4128 0.6331 0.060 Uiso 0.702(4) 1 calc R U P A 1
H37C H -0.1827 0.3566 0.5892 0.060 Uiso 0.702(4) 1 calc R U P A 1
Co1B Co 0.1707(8) 0.3043(4) 0.2846(9) 0.0198(14) Uani 0.298(4) 1 d D . P A 2
O1B O 0.1022(17) 0.2562(7) 0.3480(18) 0.022(4) Uani 0.298(4) 1 d D U P A 2
N1B N 0.282(2) 0.2477(9) 0.305(4) 0.025(7) Uani 0.298(4) 1 d D U P A 2
C1B C 0.264(2) 0.1938(9) 0.307(3) 0.024(5) Uani 0.298(4) 1 d D U P A 2
H1B H 0.3252 0.1690 0.3178 0.029 Uiso 0.298(4) 1 calc R U P A 2
C2B C 0.161(2) 0.1681(8) 0.296(4) 0.023(4) Uani 0.298(4) 1 d D U P A 2
C3B C 0.0873(17) 0.2018(8) 0.324(2) 0.021(3) Uani 0.298(4) 1 d D U P A 2
C4B C -0.0033(14) 0.1701(8) 0.3322(17) 0.021(3) Uani 0.298(4) 1 d D U P A 2
C5B C -0.0156(16) 0.1126(9) 0.3103(17) 0.024(3) Uani 0.298(4) 1 d D U P A 2
H5B H -0.0779 0.0941 0.3141 0.028 Uiso 0.298(4) 1 calc R U P A 2
C6B C 0.0557(17) 0.0790(7) 0.2830(18) 0.032(4) Uani 0.298(4) 1 d D U P A 2
C7B C 0.1435(19) 0.1094(8) 0.277(3) 0.032(4) Uani 0.298(4) 1 d D U P A 2
H7B H 0.1957 0.0888 0.2602 0.039 Uiso 0.298(4) 1 calc R U P A 2
C8B C -0.0826(12) 0.2010(8) 0.3680(12) 0.022(3) Uani 0.298(4) 1 d D U P A 2
C9B C -0.0116(16) 0.2286(9) 0.4860(13) 0.032(4) Uani 0.298(4) 1 d D U P A 2
H9BA H 0.0386 0.1998 0.5385 0.048 Uiso 0.298(4) 1 calc R U P A 2
H9BB H -0.0631 0.2436 0.5143 0.048 Uiso 0.298(4) 1 calc R U P A 2
H9BC H 0.0345 0.2598 0.4794 0.048 Uiso 0.298(4) 1 calc R U P A 2
C10B C -0.1470(15) 0.2501(9) 0.2852(15) 0.030(4) Uani 0.298(4) 1 d D U P A 2
H10D H -0.0918 0.2767 0.2808 0.045 Uiso 0.298(4) 1 calc R U P A 2
H10E H -0.1949 0.2703 0.3123 0.045 Uiso 0.298(4) 1 calc R U P A 2
H10F H -0.1951 0.2343 0.2101 0.045 Uiso 0.298(4) 1 calc R U P A 2
C11B C -0.1730(13) 0.1634(9) 0.3751(14) 0.032(4) Uani 0.298(4) 1 d D U P A 2
H11D H -0.2255 0.1496 0.2995 0.048 Uiso 0.298(4) 1 calc R U P A 2
H11E H -0.2155 0.1854 0.4060 0.048 Uiso 0.298(4) 1 calc R U P A 2
H11F H -0.1363 0.1307 0.4245 0.048 Uiso 0.298(4) 1 calc R U P A 2
C12B C 0.0362(17) 0.0157(8) 0.2620(15) 0.042(4) Uani 0.298(4) 1 d D U P A 2
C13B C 0.119(2) -0.0116(10) 0.225(2) 0.058(6) Uani 0.298(4) 1 d D U P A 2
H13D H 0.1119 0.0073 0.1567 0.087 Uiso 0.298(4) 1 calc R U P A 2
H13E H 0.1006 -0.0522 0.2098 0.087 Uiso 0.298(4) 1 calc R U P A 2
H13F H 0.1969 -0.0074 0.2855 0.087 Uiso 0.298(4) 1 calc R U P A 2
C14B C 0.052(2) -0.0158(9) 0.3687(15) 0.052(5) Uani 0.298(4) 1 d D U P A 2
H14D H 0.1333 -0.0220 0.4177 0.079 Uiso 0.298(4) 1 calc R U P A 2
H14E H 0.0127 -0.0527 0.3480 0.079 Uiso 0.298(4) 1 calc R U P A 2
H14F H 0.0197 0.0071 0.4089 0.079 Uiso 0.298(4) 1 calc R U P A 2
C15B C -0.0836(17) 0.0061(10) 0.1674(16) 0.051(5) Uani 0.298(4) 1 d D U P A 2
H15D H -0.1382 0.0282 0.1826 0.077 Uiso 0.298(4) 1 calc R U P A 2
H15E H -0.1027 -0.0345 0.1630 0.077 Uiso 0.298(4) 1 calc R U P A 2
H15F H -0.0870 0.0185 0.0955 0.077 Uiso 0.298(4) 1 calc R U P A 2
O4B O 0.0537(13) 0.3571(5) 0.2495(14) 0.024(4) Uani 0.298(4) 1 d D U P A 2
N2B N 0.2695(12) 0.3392(6) 0.4238(12) 0.022(3) Uani 0.298(4) 1 d D U P A 2
C23B C 0.2490(11) 0.3882(6) 0.4528(11) 0.022(3) Uani 0.298(4) 1 d D U P A 2
H23B H 0.3059 0.4027 0.5224 0.026 Uiso 0.298(4) 1 calc R U P A 2
C24B C 0.1511(10) 0.4243(5) 0.3939(11) 0.023(3) Uani 0.298(4) 1 d D U P A 2
C25B C 0.0598(11) 0.4070(6) 0.2910(12) 0.032(3) Uani 0.298(4) 1 d D U P A 2
C26B C -0.0280(12) 0.4492(6) 0.2307(12) 0.036(3) Uani 0.298(4) 1 d D U P A 2
C27B C -0.0196(13) 0.5010(6) 0.2800(12) 0.033(3) Uani 0.298(4) 1 d D U P A 2
H27B H -0.0785 0.5278 0.2405 0.039 Uiso 0.298(4) 1 calc R U P A 2
C28B C 0.0690(17) 0.5182(7) 0.3846(16) 0.025(3) Uani 0.298(4) 1 d D U P A 2
C29B C 0.1560(13) 0.4790(6) 0.4374(12) 0.027(3) Uani 0.298(4) 1 d D U P A 2
H29B H 0.2209 0.4897 0.5051 0.032 Uiso 0.298(4) 1 calc R U P A 2
C30B C -0.1299(19) 0.4344(10) 0.1155(19) 0.046(4) Uani 0.298(4) 1 d D U P A 2
C31B C -0.1935(16) 0.3819(10) 0.124(2) 0.053(5) Uani 0.298(4) 1 d D U P A 2
H31D H -0.1425 0.3488 0.1446 0.080 Uiso 0.298(4) 1 calc R U P A 2
H31E H -0.2596 0.3749 0.0506 0.080 Uiso 0.298(4) 1 calc R U P A 2
H31F H -0.2192 0.3881 0.1813 0.080 Uiso 0.298(4) 1 calc R U P A 2
C32B C -0.2168(19) 0.4842(9) 0.0695(19) 0.081(7) Uani 0.298(4) 1 d D U P A 2
H32D H -0.2445 0.4936 0.1245 0.122 Uiso 0.298(4) 1 calc R U P A 2
H32E H -0.2812 0.4727 -0.0019 0.122 Uiso 0.298(4) 1 calc R U P A 2
H32F H -0.1797 0.5177 0.0568 0.122 Uiso 0.298(4) 1 calc R U P A 2
C33B C -0.0788(17) 0.4250(9) 0.0332(14) 0.057(5) Uani 0.298(4) 1 d D U P A 2
H33D H -0.0649 0.4621 0.0076 0.085 Uiso 0.298(4) 1 calc R U P A 2
H33E H -0.1323 0.4029 -0.0320 0.085 Uiso 0.298(4) 1 calc R U P A 2
H33F H -0.0068 0.4042 0.0717 0.085 Uiso 0.298(4) 1 calc R U P A 2
C34B C 0.0765(19) 0.5796(8) 0.4290(17) 0.030(4) Uani 0.298(4) 1 d D U P A 2
C35B C 0.1417(17) 0.5813(8) 0.5593(13) 0.044(4) Uani 0.298(4) 1 d D U P A 2
H35D H 0.1033 0.5568 0.5909 0.065 Uiso 0.298(4) 1 calc R U P A 2
H35E H 0.1435 0.6206 0.5854 0.065 Uiso 0.298(4) 1 calc R U P A 2
H35F H 0.2199 0.5678 0.5842 0.065 Uiso 0.298(4) 1 calc R U P A 2
C36B C 0.1385(19) 0.6157(8) 0.3828(19) 0.044(4) Uani 0.298(4) 1 d D U P A 2
H36D H 0.2159 0.6009 0.4084 0.065 Uiso 0.298(4) 1 calc R U P A 2
H36E H 0.1423 0.6550 0.4093 0.065 Uiso 0.298(4) 1 calc R U P A 2
H36F H 0.0980 0.6150 0.3001 0.065 Uiso 0.298(4) 1 calc R U P A 2
C37B C -0.0412(14) 0.6042(8) 0.3957(17) 0.049(5) Uani 0.298(4) 1 d D U P A 2
H37D H -0.0898 0.5978 0.3149 0.073 Uiso 0.298(4) 1 calc R U P A 2
H37E H -0.0348 0.6452 0.4115 0.073 Uiso 0.298(4) 1 calc R U P A 2
H37F H -0.0749 0.5854 0.4392 0.073 Uiso 0.298(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C16 N1B 1.31(2) . ?
C16 C21 1.384(7) . ?
C16 C17 1.392(7) . ?
C16 N1A 1.464(10) . ?
C17 C18 1.398(7) . ?
C17 C22 1.497(7) . ?
C18 C19 1.385(8) . ?
C19 C20 1.375(8) . ?
C20 C21 1.387(7) . ?
C22 N2B 1.495(14) . ?
C22 N2A 1.511(8) . ?
C38 O2 1.262(6) . ?
C38 O3 1.272(6) . ?
C38 C39 1.484(8) . ?
C38 Co1B 2.153(12) . ?
C38 Co1A 2.361(7) . ?
O2 Co1A 1.975(5) . ?
O2 Co1B 1.978(11) . ?
O3 Co1B 1.702(9) . ?
O3 Co1A 2.053(5) . ?
Co1A O1A 1.866(8) . ?
Co1A O4A 1.867(6) . ?
Co1A N1A 1.894(7) . ?
Co1A N2A 1.898(6) . ?
O1A C3A 1.309(9) . ?
N1A C1A 1.280(8) . ?
C1A C2A 1.433(8) . ?
C2A C7A 1.408(10) . ?
C2A C3A 1.414(9) . ?
C3A C4A 1.455(9) . ?
C4A C5A 1.377(12) . ?
C4A C8A 1.520(10) . ?
C5A C6A 1.405(11) . ?
C6A C7A 1.395(9) . ?
C6A C12A 1.512(13) . ?
C8A C11A 1.540(11) . ?
C8A C9A 1.549(11) . ?
C8A C10A 1.550(14) . ?
C12A C15A 1.505(14) . ?
C12A C14A 1.518(14) . ?
C12A C13A 1.539(14) . ?
O4A C25A 1.281(9) . ?
N2A C23A 1.279(8) . ?
C23A C24A 1.438(8) . ?
C24A C29A 1.406(9) . ?
C24A C25A 1.417(9) . ?
C25A C26A 1.454(9) . ?
C26A C27A 1.377(10) . ?
C26A C30A 1.536(10) . ?
C27A C28A 1.420(9) . ?
C28A C29A 1.372(9) . ?
C28A C34A 1.544(10) . ?
C30A C31A 1.522(10) . ?
C30A C33A 1.544(17) . ?
C30A C32A 1.546(11) . ?
C34A C36A 1.501(13) . ?
C34A C37A 1.522(13) . ?
C34A C35A 1.541(11) . ?
Co1B O4B 1.864(12) . ?
Co1B O1B 1.868(14) . ?
Co1B N2B 1.897(13) . ?
Co1B N1B 1.899(14) . ?
O1B C3B 1.309(16) . ?
N1B C1B 1.287(16) . ?
C1B C2B 1.436(15) . ?
C2B C7B 1.397(16) . ?
C2B C3B 1.423(16) . ?
C3B C4B 1.454(16) . ?
C4B C5B 1.373(18) . ?
C4B C8B 1.515(16) . ?
C5B C6B 1.395(17) . ?
C6B C7B 1.388(16) . ?
C6B C12B 1.511(18) . ?
C8B C11B 1.519(17) . ?
C8B C10B 1.552(19) . ?
C8B C9B 1.556(16) . ?
C12B C15B 1.522(18) . ?
C12B C13B 1.522(19) . ?
C12B C14B 1.528(18) . ?
O4B C25B 1.281(14) . ?
N2B C23B 1.280(14) . ?
C23B C24B 1.440(14) . ?
C24B C29B 1.398(15) . ?
C24B C25B 1.408(15) . ?
C25B C26B 1.454(15) . ?
C26B C27B 1.359(16) . ?
C26B C30B 1.550(19) . ?
C27B C28B 1.408(17) . ?
C28B C29B 1.385(16) . ?
C28B C34B 1.541(18) . ?
C30B C31B 1.52(2) . ?
C30B C33B 1.54(3) . ?
C30B C32B 1.55(2) . ?
C34B C36B 1.49(2) . ?
C34B C37B 1.52(2) . ?
C34B C35B 1.54(2) . ?

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
N1B C16 C21 123.9(18) . . ?
N1B C16 C17 113.3(17) . . ?
C21 C16 C17 122.6(4) . . ?
C21 C16 N1A 121.2(7) . . ?
C17 C16 N1A 116.1(7) . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 C22 119.2(4) . . ?
C18 C17 C22 122.9(4) . . ?
C19 C18 C17 120.0(5) . . ?
C20 C19 C18 121.0(5) . . ?
C19 C20 C21 120.3(5) . . ?
C16 C21 C20 118.3(5) . . ?
N2B C22 C17 103.0(7) . . ?
C17 C22 N2A 117.0(4) . . ?
O2 C38 O3 116.9(5) . . ?
O2 C38 C39 122.0(5) . . ?
O3 C38 C39 121.2(5) . . ?
O2 C38 Co1B 64.8(3) . . ?
O3 C38 Co1B 52.2(3) . . ?
C39 C38 Co1B 172.1(5) . . ?
O2 C38 Co1A 56.7(3) . . ?
O3 C38 Co1A 60.2(3) . . ?
C39 C38 Co1A 175.9(5) . . ?
C38 O2 Co1A 91.0(3) . . ?
C38 O2 Co1B 80.0(4) . . ?
C38 O3 Co1B 91.6(5) . . ?
C38 O3 Co1A 87.2(3) . . ?
O1A Co1A O4A 89.6(4) . . ?
O1A Co1A N1A 92.6(4) . . ?
O4A Co1A N1A 174.4(6) . . ?
O1A Co1A N2A 93.4(4) . . ?
O4A Co1A N2A 94.2(3) . . ?
N1A Co1A N2A 90.8(5) . . ?
O1A Co1A O2 101.7(3) . . ?
O4A Co1A O2 85.9(3) . . ?
N1A Co1A O2 88.6(6) . . ?
N2A Co1A O2 164.9(3) . . ?
O1A Co1A O3 166.5(4) . . ?
O4A Co1A O3 88.5(3) . . ?
N1A Co1A O3 88.2(5) . . ?
N2A Co1A O3 100.1(3) . . ?
O2 Co1A O3 64.80(18) . . ?
O1A Co1A C38 134.0(4) . . ?
O4A Co1A C38 85.4(3) . . ?
N1A Co1A C38 89.4(6) . . ?
N2A Co1A C38 132.6(3) . . ?
O2 Co1A C38 32.29(17) . . ?
O3 Co1A C38 32.56(17) . . ?
C3A O1A Co1A 124.1(6) . . ?
C1A N1A C16 120.3(7) . . ?
C1A N1A Co1A 122.9(7) . . ?
C16 N1A Co1A 116.8(5) . . ?
N1A C1A C2A 125.8(8) . . ?
C7A C2A C3A 122.4(6) . . ?
C7A C2A C1A 116.1(7) . . ?
C3A C2A C1A 121.2(7) . . ?
O1A C3A C2A 122.8(6) . . ?
O1A C3A C4A 119.8(7) . . ?
C2A C3A C4A 117.3(7) . . ?
C5A C4A C3A 117.3(7) . . ?
C5A C4A C8A 121.8(7) . . ?
C3A C4A C8A 120.8(8) . . ?
C4A C5A C6A 125.7(6) . . ?
C7A C6A C5A 116.8(7) . . ?
C7A C6A C12A 124.1(8) . . ?
C5A C6A C12A 119.1(7) . . ?
C6A C7A C2A 120.3(7) . . ?
C4A C8A C11A 112.4(8) . . ?
C4A C8A C9A 110.1(6) . . ?
C11A C8A C9A 107.3(6) . . ?
C4A C8A C10A 110.7(7) . . ?
C11A C8A C10A 108.6(7) . . ?
C9A C8A C10A 107.5(9) . . ?
C15A C12A C6A 109.3(9) . . ?
C15A C12A C14A 110.3(9) . . ?
C6A C12A C14A 112.8(10) . . ?
C15A C12A C13A 107.0(10) . . ?
C6A C12A C13A 111.1(7) . . ?
C14A C12A C13A 106.2(10) . . ?
C25A O4A Co1A 124.9(5) . . ?
C23A N2A C22 117.8(5) . . ?
C23A N2A Co1A 122.2(5) . . ?
C22 N2A Co1A 119.8(4) . . ?
N2A C23A C24A 126.3(6) . . ?
C29A C24A C25A 121.1(6) . . ?
C29A C24A C23A 117.5(6) . . ?
C25A C24A C23A 121.2(6) . . ?
O4A C25A C24A 123.7(6) . . ?
O4A C25A C26A 118.5(6) . . ?
C24A C25A C26A 117.8(6) . . ?
C27A C26A C25A 117.0(6) . . ?
C27A C26A C30A 122.7(6) . . ?
C25A C26A C30A 120.2(6) . . ?
C26A C27A C28A 125.6(6) . . ?
C29A C28A C27A 116.0(6) . . ?
C29A C28A C34A 123.8(7) . . ?
C27A C28A C34A 120.0(6) . . ?
C28A C29A C24A 122.1(6) . . ?
C31A C30A C26A 112.1(6) . . ?
C31A C30A C33A 108.4(7) . . ?
C26A C30A C33A 109.2(7) . . ?
C31A C30A C32A 107.0(7) . . ?
C26A C30A C32A 111.4(7) . . ?
C33A C30A C32A 108.6(8) . . ?
C36A C34A C37A 109.8(8) . . ?
C36A C34A C35A 109.4(8) . . ?
C37A C34A C35A 108.2(7) . . ?
C36A C34A C28A 109.8(8) . . ?
C37A C34A C28A 108.8(8) . . ?
C35A C34A C28A 110.8(7) . . ?
O3 Co1B O4B 83.6(6) . . ?
O3 Co1B O1B 166.8(9) . . ?
O4B Co1B O1B 90.0(8) . . ?
O3 Co1B N2B 97.5(6) . . ?
O4B Co1B N2B 94.6(7) . . ?
O1B Co1B N2B 94.5(9) . . ?
O3 Co1B N1B 94.6(12) . . ?
O4B Co1B N1B 174.2(15) . . ?
O1B Co1B N1B 90.7(10) . . ?
N2B Co1B N1B 91.1(12) . . ?
O3 Co1B O2 71.4(4) . . ?
O4B Co1B O2 84.1(6) . . ?
O1B Co1B O2 96.6(7) . . ?
N2B Co1B O2 168.9(6) . . ?
N1B Co1B O2 90.1(14) . . ?
O3 Co1B C38 36.2(3) . . ?
O4B Co1B C38 80.9(6) . . ?
O1B Co1B C38 131.4(8) . . ?
N2B Co1B C38 133.7(6) . . ?
N1B Co1B C38 94.4(15) . . ?
O2 Co1B C38 35.2(2) . . ?
C3B O1B Co1B 121.8(13) . . ?
C1B N1B C16 120.4(15) . . ?
C1B N1B Co1B 123.8(16) . . ?
C16 N1B Co1B 115.6(13) . . ?
N1B C1B C2B 125.5(19) . . ?
C7B C2B C3B 121.1(15) . . ?
C7B C2B C1B 120.2(15) . . ?
C3B C2B C1B 117.6(15) . . ?
O1B C3B C2B 124.2(14) . . ?
O1B C3B C4B 121.0(14) . . ?
C2B C3B C4B 114.6(14) . . ?
C5B C4B C3B 120.4(13) . . ?
C5B C4B C8B 120.3(13) . . ?
C3B C4B C8B 119.3(14) . . ?
C4B C5B C6B 125.5(14) . . ?
C7B C6B C5B 113.6(14) . . ?
C7B C6B C12B 124.8(16) . . ?
C5B C6B C12B 121.6(15) . . ?
C6B C7B C2B 124.7(16) . . ?
C4B C8B C11B 114.5(14) . . ?
C4B C8B C10B 111.4(12) . . ?
C11B C8B C10B 106.5(12) . . ?
C4B C8B C9B 109.4(12) . . ?
C11B C8B C9B 107.9(12) . . ?
C10B C8B C9B 106.9(14) . . ?
C6B C12B C15B 108.8(15) . . ?
C6B C12B C13B 112.6(14) . . ?
C15B C12B C13B 107.2(16) . . ?
C6B C12B C14B 111.3(14) . . ?
C15B C12B C14B 110.4(15) . . ?
C13B C12B C14B 106.3(17) . . ?
C25B O4B Co1B 128.1(12) . . ?
C23B N2B C22 121.8(11) . . ?
C23B N2B Co1B 122.4(11) . . ?
C22 N2B Co1B 115.7(8) . . ?
N2B C23B C24B 128.6(13) . . ?
C29B C24B C25B 121.6(11) . . ?
C29B C24B C23B 116.9(11) . . ?
C25B C24B C23B 121.2(11) . . ?
O4B C25B C24B 122.6(12) . . ?
O4B C25B C26B 120.4(12) . . ?
C24B C25B C26B 117.0(11) . . ?
C27B C26B C25B 118.2(11) . . ?
C27B C26B C30B 121.4(13) . . ?
C25B C26B C30B 120.4(13) . . ?
C26B C27B C28B 125.6(13) . . ?
C29B C28B C27B 115.6(13) . . ?
C29B C28B C34B 122.1(15) . . ?
C27B C28B C34B 121.8(14) . . ?
C28B C29B C24B 121.8(13) . . ?
C31B C30B C33B 111.7(17) . . ?
C31B C30B C26B 111.6(17) . . ?
C33B C30B C26B 105.8(16) . . ?
C31B C30B C32B 107.8(18) . . ?
C33B C30B C32B 108.1(18) . . ?
C26B C30B C32B 111.9(16) . . ?
C36B C34B C37B 110.0(17) . . ?
C36B C34B C28B 108.9(16) . . ?
C37B C34B C28B 111.3(16) . . ?
C36B C34B C35B 108.5(17) . . ?
C37B C34B C35B 106.9(15) . . ?
C28B C34B C35B 111.1(16) . . ?

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
N1B_b C16 C17 C18 -177.0(15) . . . . ?
C21 C16 C17 C18 -2.2(7) . . . . ?
N1A C16 C17 C18 179.6(7) . . . . ?
N1B C16 C17 C22 7.8(16) . . . . ?
C21 C16 C17 C22 -177.4(4) . . . . ?
N1A C16 C17 C22 4.4(8) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C22 C17 C18 C19 175.4(5) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
N1B C16 C21 C20 177.2(16) . . . . ?
C17 C16 C21 C20 3.0(8) . . . . ?
N1A C16 C21 C20 -178.9(7) . . . . ?
C19 C20 C21 C16 -2.0(8) . . . . ?
C16 C17 C22 N2B -68.5(7) . . . . ?
C18 C17 C22 N2B 116.6(7) . . . . ?
C16 C17 C22 N2A -48.6(7) . . . . ?
C18 C17 C22 N2A 136.5(5) . . . . ?
O3 C38 O2 Co1A 3.9(5) . . . . ?
C39 C38 O2 Co1A -175.3(6) . . . . ?
Co1B C38 O2 Co1A 0.0(4) . . . . ?
O3 C38 O2 Co1B 3.9(5) . . . . ?
C39 C38 O2 Co1B -175.3(7) . . . . ?
Co1A C38 O2 Co1B 0.0(4) . . . . ?
O2 C38 O3 Co1B -4.5(6) . . . . ?
C39 C38 O3 Co1B 174.7(7) . . . . ?
Co1A C38 O3 Co1B -0.8(5) . . . . ?
O2 C38 O3 Co1A -3.7(5) . . . . ?
C39 C38 O3 Co1A 175.5(6) . . . . ?
Co1B C38 O3 Co1A 0.8(5) . . . . ?
O4A Co1A O1A C3A 140.2(8) . . . . ?
N1A Co1A O1A C3A -34.7(9) . . . . ?
N2A Co1A O1A C3A -125.6(8) . . . . ?
O2 Co1A O1A C3A 54.4(8) . . . . ?
O3 Co1A O1A C3A 58.4(19) . . . . ?
C38 Co1A O1A C3A 57.0(10) . . . . ?
N1B C16 N1A C1A -173(39) . . . . ?
C21 C16 N1A C1A 56.7(18) . . . . ?
C17 C16 N1A C1A -125.1(13) . . . . ?
N1B C16 N1A Co1A 6(36) . . . . ?
C21 C16 N1A Co1A -124.0(9) . . . . ?
C17 C16 N1A Co1A 54.3(13) . . . . ?
O1A Co1A N1A C1A 28.2(15) . . . . ?
N2A Co1A N1A C1A 121.6(14) . . . . ?
O2 Co1A N1A C1A -73.5(14) . . . . ?
O3 Co1A N1A C1A -138.3(15) . . . . ?
C38 Co1A N1A C1A -105.7(14) . . . . ?
O1A Co1A N1A C16 -151.1(11) . . . . ?
N2A Co1A N1A C16 -57.7(12) . . . . ?
O2 Co1A N1A C16 107.2(11) . . . . ?
O3 Co1A N1A C16 42.4(11) . . . . ?
C38 Co1A N1A C16 75.0(11) . . . . ?
C16 N1A C1A C2A 168.4(13) . . . . ?
Co1A N1A C1A C2A -11(2) . . . . ?
N1A C1A C2A C7A 174.4(15) . . . . ?
N1A C1A C2A C3A -12(2) . . . . ?
Co1A O1A C3A C2A 23.1(14) . . . . ?
Co1A O1A C3A C4A -160.7(7) . . . . ?
C7A C2A C3A O1A 178.8(12) . . . . ?
C1A C2A C3A O1A 5.3(18) . . . . ?
C7A C2A C3A C4A 2.5(17) . . . . ?
C1A C2A C3A C4A -171.0(11) . . . . ?
O1A C3A C4A C5A 179.8(8) . . . . ?
C2A C3A C4A C5A -3.8(13) . . . . ?
O1A C3A C4A C8A 0.0(12) . . . . ?
C2A C3A C4A C8A 176.4(9) . . . . ?
C3A C4A C5A C6A 2.1(13) . . . . ?
C8A C4A C5A C6A -178.1(8) . . . . ?
C4A C5A C6A C7A 1.1(14) . . . . ?
C4A C5A C6A C12A 179.6(9) . . . . ?
C5A C6A C7A C2A -2.6(15) . . . . ?
C12A C6A C7A C2A 179.0(11) . . . . ?
C3A C2A C7A C6A 0.7(19) . . . . ?
C1A C2A C7A C6A 174.5(11) . . . . ?
C5A C4A C8A C11A -0.2(11) . . . . ?
C3A C4A C8A C11A 179.6(8) . . . . ?
C5A C4A C8A C9A 119.4(9) . . . . ?
C3A C4A C8A C9A -60.8(11) . . . . ?
C5A C4A C8A C10A -121.8(10) . . . . ?
C3A C4A C8A C10A 58.0(10) . . . . ?
C7A C6A C12A C15A -119.8(12) . . . . ?
C5A C6A C12A C15A 61.9(13) . . . . ?
C7A C6A C12A C14A 117.2(12) . . . . ?
C5A C6A C12A C14A -61.1(13) . . . . ?
C7A C6A C12A C13A -1.9(15) . . . . ?
C5A C6A C12A C13A 179.7(10) . . . . ?
O1A Co1A O4A C25A 65.2(7) . . . . ?
N2A Co1A O4A C25A -28.2(7) . . . . ?
O2 Co1A O4A C25A 167.0(7) . . . . ?
O3 Co1A O4A C25A -128.2(7) . . . . ?
C38 Co1A O4A C25A -160.7(7) . . . . ?
N2B C22 N2A C23A -97.4(17) . . . . ?
C17 C22 N2A C23A -154.5(6) . . . . ?
N2B C22 N2A Co1A 88.0(16) . . . . ?
C17 C22 N2A Co1A 30.9(7) . . . . ?
O1A Co1A N2A C23A -66.7(7) . . . . ?
O4A Co1A N2A C23A 23.1(7) . . . . ?
N1A Co1A N2A C23A -159.3(7) . . . . ?
O2 Co1A N2A C23A 113.0(13) . . . . ?
O3 Co1A N2A C23A 112.3(6) . . . . ?
C38 Co1A N2A C23A 110.8(7) . . . . ?
O1A Co1A N2A C22 107.7(6) . . . . ?
O4A Co1A N2A C22 -162.5(5) . . . . ?
N1A Co1A N2A C22 15.1(6) . . . . ?
O2 Co1A N2A C22 -72.6(15) . . . . ?
O3 Co1A N2A C22 -73.3(5) . . . . ?
C38 Co1A N2A C22 -74.9(7) . . . . ?
C22 N2A C23A C24A 178.5(6) . . . . ?
Co1A N2A C23A C24A -7.1(11) . . . . ?
N2A C23A C24A C29A 171.4(7) . . . . ?
N2A C23A C24A C25A -13.8(11) . . . . ?
Co1A O4A C25A C24A 16.2(11) . . . . ?
Co1A O4A C25A C26A -165.7(6) . . . . ?
C29A C24A C25A O4A -176.3(7) . . . . ?
C23A C24A C25A O4A 9.1(12) . . . . ?
C29A C24A C25A C26A 5.5(11) . . . . ?
C23A C24A C25A C26A -169.1(7) . . . . ?
O4A C25A C26A C27A 174.8(7) . . . . ?
C24A C25A C26A C27A -7.0(10) . . . . ?
O4A C25A C26A C30A -5.7(11) . . . . ?
C24A C25A C26A C30A 172.5(7) . . . . ?
C25A C26A C27A C28A 4.1(11) . . . . ?
C30A C26A C27A C28A -175.4(7) . . . . ?
C26A C27A C28A C29A 0.6(11) . . . . ?
C26A C27A C28A C34A 177.2(8) . . . . ?
C27A C28A C29A C24A -2.4(10) . . . . ?
C34A C28A C29A C24A -178.8(7) . . . . ?
C25A C24A C29A C28A -0.8(11) . . . . ?
C23A C24A C29A C28A 174.1(6) . . . . ?
C27A C26A C30A C31A 0.7(11) . . . . ?
C25A C26A C30A C31A -178.8(7) . . . . ?
C27A C26A C30A C33A 120.8(9) . . . . ?
C25A C26A C30A C33A -58.7(9) . . . . ?
C27A C26A C30A C32A -119.2(8) . . . . ?
C25A C26A C30A C32A 61.3(10) . . . . ?
C29A C28A C34A C36A 111.6(8) . . . . ?
C27A C28A C34A C36A -64.7(10) . . . . ?
C29A C28A C34A C37A -128.2(8) . . . . ?
C27A C28A C34A C37A 55.5(10) . . . . ?
C29A C28A C34A C35A -9.4(11) . . . . ?
C27A C28A C34A C35A 174.3(7) . . . . ?
C38 O3 Co1B O4B -83.2(6) . . . . ?
Co1A O3 Co1B O4B -93(6) . . . . ?
C38 O3 Co1B O1B -22(4) . . . . ?
Co1A O3 Co1B O1B -32(5) . . . . ?
C38 O3 Co1B N2B -177.1(6) . . . . ?
Co1A O3 Co1B N2B 173(6) . . . . ?
C38 O3 Co1B N1B 91.2(12) . . . . ?
Co1A O3 Co1B N1B 81(6) . . . . ?
C38 O3 Co1B O2 2.7(4) . . . . ?
Co1A O3 Co1B O2 -7(6) . . . . ?
Co1A O3 Co1B C38 -10(6) . . . . ?
O3 Co1B O1B C3B 72(4) . . . . ?
O4B Co1B O1B C3B 132(2) . . . . ?
N2B Co1B O1B C3B -133(2) . . . . ?
N1B Co1B O1B C3B -42(2) . . . . ?
O2 Co1B O1B C3B 48(2) . . . . ?
C38 Co1B O1B C3B 55(2) . . . . ?
C21 C16 N1B C1B 68(4) . . . . ?
C17 C16 N1B C1B -118(3) . . . . ?
N1A C16 N1B C1B 16(34) . . . . ?
C21 C16 N1B Co1B -116.5(19) . . . . ?
C17 C16 N1B Co1B 58(3) . . . . ?
N1A C16 N1B Co1B -168(40) . . . . ?
O3 Co1B N1B C1B -140(4) . . . . ?
O1B Co1B N1B C1B 28(4) . . . . ?
N2B Co1B N1B C1B 122(4) . . . . ?
O2 Co1B N1B C1B -69(4) . . . . ?
C38 Co1B N1B C1B -104(4) . . . . ?
O3 Co1B N1B C16 44(3) . . . . ?
O1B Co1B N1B C16 -148(3) . . . . ?
N2B Co1B N1B C16 -54(3) . . . . ?
O2 Co1B N1B C16 115(3) . . . . ?
C38 Co1B N1B C16 80(3) . . . . ?
C16 N1B C1B C2B 175(3) . . . . ?
Co1B N1B C1B C2B 0(6) . . . . ?
N1B C1B C2B C7B 168(4) . . . . ?
N1B C1B C2B C3B -24(6) . . . . ?
Co1B O1B C3B C2B 31(4) . . . . ?
Co1B O1B C3B C4B -154.0(17) . . . . ?
C7B C2B C3B O1B 176(3) . . . . ?
C1B C2B C3B O1B 8(5) . . . . ?
C7B C2B C3B C4B 0(4) . . . . ?
C1B C2B C3B C4B -168(3) . . . . ?
O1B C3B C4B C5B -178(2) . . . . ?
C2B C3B C4B C5B -2(3) . . . . ?
O1B C3B C4B C8B 1(3) . . . . ?
C2B C3B C4B C8B 177(2) . . . . ?
C3B C4B C5B C6B 2(3) . . . . ?
C8B C4B C5B C6B -176.3(18) . . . . ?
C4B C5B C6B C7B -1(3) . . . . ?
C4B C5B C6B C12B 179.0(19) . . . . ?
C5B C6B C7B C2B -1(4) . . . . ?
C12B C6B C7B C2B 179(3) . . . . ?
C3B C2B C7B C6B 1(5) . . . . ?
C1B C2B C7B C6B 169(3) . . . . ?
C5B C4B C8B C11B -1(2) . . . . ?
C3B C4B C8B C11B -179.3(18) . . . . ?
C5B C4B C8B C10B -122(2) . . . . ?
C3B C4B C8B C10B 60(2) . . . . ?
C5B C4B C8B C9B 120.6(19) . . . . ?
C3B C4B C8B C9B -58(2) . . . . ?
C7B C6B C12B C15B -123(2) . . . . ?
C5B C6B C12B C15B 57(2) . . . . ?
C7B C6B C12B C13B -4(3) . . . . ?
C5B C6B C12B C13B 176(2) . . . . ?
C7B C6B C12B C14B 115(2) . . . . ?
C5B C6B C12B C14B -65(2) . . . . ?
O3 Co1B O4B C25B -78.7(17) . . . . ?
O1B Co1B O4B C25B 112.8(17) . . . . ?
N2B Co1B O4B C25B 18.4(18) . . . . ?
O2 Co1B O4B C25B -150.6(17) . . . . ?
C38 Co1B O4B C25B -115.1(17) . . . . ?
C17 C22 N2B C23B -118.6(14) . . . . ?
N2A C22 N2B C23B 112(2) . . . . ?
C17 C22 N2B Co1B 58.3(10) . . . . ?
N2A C22 N2B Co1B -71.5(15) . . . . ?
O3 Co1B N2B C23B 74.0(14) . . . . ?
O4B Co1B N2B C23B -10.1(15) . . . . ?
O1B Co1B N2B C23B -100.5(14) . . . . ?
N1B Co1B N2B C23B 168.8(16) . . . . ?
O2 Co1B N2B C23B 73(4) . . . . ?
C38 Co1B N2B C23B 71.6(16) . . . . ?
O3 Co1B N2B C22 -102.9(10) . . . . ?
O4B Co1B N2B C22 173.0(10) . . . . ?
O1B Co1B N2B C22 82.7(11) . . . . ?
N1B Co1B N2B C22 -8.1(14) . . . . ?
O2 Co1B N2B C22 -104(4) . . . . ?
C38 Co1B N2B C22 -105.2(11) . . . . ?
C22 N2B C23B C24B 179.9(12) . . . . ?
Co1B N2B C23B C24B 3(2) . . . . ?
N2B C23B C24B C29B -172.5(16) . . . . ?
N2B C23B C24B C25B 1(3) . . . . ?
Co1B O4B C25B C24B -19(3) . . . . ?
Co1B O4B C25B C26B 159.9(14) . . . . ?
C29B C24B C25B O4B 179.9(16) . . . . ?
C23B C24B C25B O4B 6(3) . . . . ?
C29B C24B C25B C26B 1(2) . . . . ?
C23B C24B C25B C26B -172.2(14) . . . . ?
O4B C25B C26B C27B 177.9(17) . . . . ?
C24B C25B C26B C27B -4(2) . . . . ?
O4B C25B C26B C30B 0(3) . . . . ?
C24B C25B C26B C30B 178.5(17) . . . . ?
C25B C26B C27B C28B 1(3) . . . . ?
C30B C26B C27B C28B 179(2) . . . . ?
C26B C27B C28B C29B 3(3) . . . . ?
C26B C27B C28B C34B 174.8(19) . . . . ?
C27B C28B C29B C24B -5(3) . . . . ?
C34B C28B C29B C24B -177.0(18) . . . . ?
C25B C24B C29B C28B 3(3) . . . . ?
C23B C24B C29B C28B 177.0(18) . . . . ?
C27B C26B C30B C31B -122(2) . . . . ?
C25B C26B C30B C31B 56(3) . . . . ?
C27B C26B C30B C33B 116.2(19) . . . . ?
C25B C26B C30B C33B -66(2) . . . . ?
C27B C26B C30B C32B -1(3) . . . . ?
C25B C26B C30B C32B 176.6(19) . . . . ?
C29B C28B C34B C36B 85(3) . . . . ?
C27B C28B C34B C36B -86(3) . . . . ?
C29B C28B C34B C37B -153(2) . . . . ?
C27B C28B C34B C37B 35(3) . . . . ?
C29B C28B C34B C35B -34(3) . . . . ?
C27B C28B C34B C35B 154(2) . . . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.134
_shelxl_version_number           2014-3
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LA_Cr28_0m
_database_code_depnum_ccdc_archive 'CCDC 1455056'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 Cl Cr N2 O4.50'
_chemical_formula_weight         766.39
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/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                   30.732(5)
_cell_length_b                   12.284(2)
_cell_length_c                   26.514(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.596(4)
_cell_angle_gamma                90
_cell_volume                     8616(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    815
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      17.50

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.369
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            24685
_diffrn_reflns_av_unetI/netI     0.2486
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             7609
_reflns_number_gt                2511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7609
_refine_ls_number_parameters     562
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.2873
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2385
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.923
_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
Cr1 Cr 0.33869(4) 0.42980(12) 0.25871(5) 0.0352(4) Uani 1 1 d D . . . .
Cl1 Cl 0.32052(7) 0.54082(18) 0.31538(8) 0.0406(6) Uani 1 1 d . . . . .
N1 N 0.3964(2) 0.3542(6) 0.3313(2) 0.0318(18) Uani 1 1 d . . . . .
N2 N 0.2893(2) 0.3219(5) 0.2583(2) 0.0351(19) Uani 1 1 d . . . . .
O1 O 0.38748(17) 0.5308(4) 0.26177(19) 0.0350(15) Uani 1 1 d . . . . .
O2 O 0.28687(17) 0.4864(4) 0.18454(19) 0.0357(15) Uani 1 1 d . . . . .
O3 O 0.3572(2) 0.3262(5) 0.2118(2) 0.0408(16) Uani 1 1 d D . . . .
H3O1 H 0.371(3) 0.3469(17) 0.190(3) 0.061 Uiso 1 1 d D U . . .
H3O2 H 0.349(3) 0.2553(15) 0.206(3) 0.061 Uiso 1 1 d D U . . .
C1 C 0.4267(3) 0.5740(7) 0.3099(3) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.4431(3) 0.6804(8) 0.3085(3) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.4871(3) 0.7176(8) 0.3593(3) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.4990 0.7889 0.3590 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5142(3) 0.6536(8) 0.4105(3) 0.043(3) Uani 1 1 d D . . . .
C5 C 0.4967(3) 0.5548(8) 0.4106(3) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.5143 0.5120 0.4451 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4532(3) 0.5102(7) 0.3620(3) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.4391(3) 0.4045(8) 0.3672(3) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.4630 0.3643 0.4005 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3944(3) 0.2404(7) 0.3412(3) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.4349(3) 0.1721(8) 0.3571(3) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.4648 0.2004 0.3597 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4332(3) 0.0651(8) 0.3691(3) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.4626 0.0216 0.3826 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3899(4) 0.0190(8) 0.3620(3) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.3886 -0.0561 0.3697 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3475(3) 0.0861(7) 0.3431(3) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.3168 0.0552 0.3368 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3492(3) 0.1960(7) 0.3334(3) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.3025(3) 0.2663(7) 0.3133(3) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.2738 0.2202 0.3074 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3090 0.3209 0.3438 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2450(3) 0.3009(7) 0.2138(3) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.2249 0.2491 0.2195 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2235(3) 0.3485(7) 0.1570(3) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.1775(3) 0.3001(7) 0.1131(3) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.1624 0.2433 0.1233 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1550(3) 0.3353(8) 0.0562(4) 0.052(3) Uani 1 1 d . . . . .
C19 C 0.1785(3) 0.4189(8) 0.0424(3) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.1628 0.4420 0.0028 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2239(3) 0.4708(7) 0.0836(3) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.2460(3) 0.4326(8) 0.1434(3) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.4141(3) 0.7542(8) 0.2551(4) 0.047(3) Uani 1 1 d . . . . .
C23 C 0.3615(3) 0.7717(7) 0.2442(3) 0.053(3) Uani 1 1 d . . . . .
H23A H 0.3634 0.8078 0.2783 0.080 Uiso 1 1 calc R U . . .
H23B H 0.3445 0.7013 0.2379 0.080 Uiso 1 1 calc R U . . .
H23C H 0.3424 0.8175 0.2094 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4388(3) 0.8665(7) 0.2636(4) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.4201 0.9088 0.2275 0.090 Uiso 1 1 calc R U . . .
H24B H 0.4739 0.8574 0.2732 0.090 Uiso 1 1 calc R U . . .
H24C H 0.4383 0.9048 0.2957 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4130(3) 0.7017(8) 0.2013(4) 0.062(3) Uani 1 1 d . . . . .
H25A H 0.3979 0.6291 0.1946 0.093 Uiso 1 1 calc R U . . .
H25B H 0.4476 0.6958 0.2087 0.093 Uiso 1 1 calc R U . . .
H25C H 0.3929 0.7472 0.1667 0.093 Uiso 1 1 calc R U . . .
C26 C 0.5634(3) 0.7013(8) 0.4628(3) 0.053(3) Uani 1 1 d D U . . .
C27 C 0.5489(5) 0.7987(11) 0.4898(5) 0.057(4) Uani 0.7 1 d D U P A 1
H27A H 0.5794 0.8272 0.5240 0.086 Uiso 0.7 1 calc R U P A 1
H27B H 0.5252 0.7732 0.5017 0.086 Uiso 0.7 1 calc R U P A 1
H27C H 0.5329 0.8565 0.4605 0.086 Uiso 0.7 1 calc R U P A 1
C28 C 0.5983(5) 0.7414(14) 0.4440(5) 0.071(5) Uani 0.7 1 d D U P A 1
H28A H 0.5840 0.8066 0.4197 0.107 Uiso 0.7 1 calc R U P A 1
H28B H 0.6031 0.6848 0.4212 0.107 Uiso 0.7 1 calc R U P A 1
H28C H 0.6309 0.7594 0.4785 0.107 Uiso 0.7 1 calc R U P A 1
C29 C 0.5921(5) 0.6167(10) 0.5117(5) 0.062(4) Uani 0.7 1 d D U P A 1
H29A H 0.6031 0.5565 0.4966 0.093 Uiso 0.7 1 calc R U P A 1
H29B H 0.5697 0.5887 0.5250 0.093 Uiso 0.7 1 calc R U P A 1
H29C H 0.6217 0.6512 0.5447 0.093 Uiso 0.7 1 calc R U P A 1
C27' C 0.5626(8) 0.8235(9) 0.4581(9) 0.057(4) Uani 0.3 1 d D U P A 2
H27D H 0.5913 0.8540 0.4936 0.086 Uiso 0.3 1 calc R U P A 2
H27E H 0.5310 0.8515 0.4537 0.086 Uiso 0.3 1 calc R U P A 2
H27F H 0.5650 0.8445 0.4239 0.086 Uiso 0.3 1 calc R U P A 2
C28' C 0.6079(4) 0.656(2) 0.4583(10) 0.071(5) Uani 0.3 1 d D U P A 2
H28D H 0.6088 0.6919 0.4257 0.107 Uiso 0.3 1 calc R U P A 2
H28E H 0.6038 0.5777 0.4514 0.107 Uiso 0.3 1 calc R U P A 2
H28F H 0.6396 0.6710 0.4949 0.107 Uiso 0.3 1 calc R U P A 2
C29' C 0.5697(8) 0.660(2) 0.5194(4) 0.062(4) Uani 0.3 1 d D U P A 2
H29D H 0.5410 0.6838 0.5230 0.093 Uiso 0.3 1 calc R U P A 2
H29E H 0.6011 0.6887 0.5522 0.093 Uiso 0.3 1 calc R U P A 2
H29F H 0.5711 0.5802 0.5198 0.093 Uiso 0.3 1 calc R U P A 2
C30 C 0.1036(4) 0.2884(10) 0.0074(4) 0.079(4) Uani 1 1 d . . . . .
C31 C 0.0837(4) 0.2042(10) 0.0316(5) 0.103(5) Uani 1 1 d . . . . .
H31A H 0.0541 0.1684 -0.0008 0.155 Uiso 1 1 calc R U . . .
H31B H 0.0740 0.2393 0.0576 0.155 Uiso 1 1 calc R U . . .
H31C H 0.1100 0.1499 0.0537 0.155 Uiso 1 1 calc R U . . .
C32 C 0.1124(4) 0.2348(10) -0.0375(5) 0.120(5) Uani 1 1 d . . . . .
H32A H 0.1322 0.1682 -0.0210 0.180 Uiso 1 1 calc R U . . .
H32B H 0.1308 0.2847 -0.0488 0.180 Uiso 1 1 calc R U . . .
H32C H 0.0798 0.2165 -0.0721 0.180 Uiso 1 1 calc R U . . .
C33 C 0.0649(4) 0.3810(9) -0.0190(5) 0.115(5) Uani 1 1 d . . . . .
H33A H 0.0314 0.3506 -0.0458 0.173 Uiso 1 1 calc R U . . .
H33B H 0.0746 0.4307 -0.0405 0.173 Uiso 1 1 calc R U . . .
H33C H 0.0640 0.4208 0.0125 0.173 Uiso 1 1 calc R U . . .
C34 C 0.2484(3) 0.5599(8) 0.0664(3) 0.050(3) Uani 1 1 d . . . . .
C35 C 0.2191(4) 0.5810(8) 0.0003(3) 0.070(3) Uani 1 1 d . . . . .
H35A H 0.2374 0.6344 -0.0094 0.104 Uiso 1 1 calc R U . . .
H35B H 0.1855 0.6093 -0.0115 0.104 Uiso 1 1 calc R U . . .
H35C H 0.2158 0.5128 -0.0206 0.104 Uiso 1 1 calc R U . . .
C36 C 0.2506(3) 0.6677(7) 0.0970(3) 0.059(3) Uani 1 1 d . . . . .
H36A H 0.2721 0.6588 0.1395 0.089 Uiso 1 1 calc R U . . .
H36B H 0.2164 0.6883 0.0875 0.089 Uiso 1 1 calc R U . . .
H36C H 0.2646 0.7247 0.0835 0.089 Uiso 1 1 calc R U . . .
C37 C 0.3013(3) 0.5227(8) 0.0827(3) 0.053(3) Uani 1 1 d . . . . .
H37A H 0.3216 0.5108 0.1251 0.080 Uiso 1 1 calc R U . . .
H37B H 0.3174 0.5788 0.0712 0.080 Uiso 1 1 calc R U . . .
H37C H 0.2991 0.4546 0.0622 0.080 Uiso 1 1 calc R U . . .
O1S O 0.3076(2) 0.1600(6) 0.1498(3) 0.072(2) Uani 1 1 d D . . . .
C1S C 0.3018(4) 0.0635(8) 0.1819(4) 0.065(3) Uani 1 1 d D . . . .
H1S1 H 0.3351 0.0310 0.2094 0.079 Uiso 1 1 calc R U . . .
H1S2 H 0.2852 0.0857 0.2039 0.079 Uiso 1 1 calc R U . . .
C2S C 0.2698(3) -0.0140(8) 0.1346(4) 0.065(3) Uani 1 1 d D . . . .
H2S1 H 0.2518 -0.0643 0.1470 0.078 Uiso 1 1 calc R U . . .
H2S2 H 0.2901 -0.0570 0.1223 0.078 Uiso 1 1 calc R U . . .
C3S C 0.2328(3) 0.0611(8) 0.0855(4) 0.064(3) Uani 1 1 d D . . . .
H3S1 H 0.2049 0.0839 0.0916 0.076 Uiso 1 1 calc R U . . .
H3S2 H 0.2185 0.0254 0.0468 0.076 Uiso 1 1 calc R U . . .
C4S C 0.2676(4) 0.1619(8) 0.0910(4) 0.067(3) Uani 1 1 d D . . . .
H4S1 H 0.2806 0.1536 0.0639 0.081 Uiso 1 1 calc R U . . .
H4S2 H 0.2485 0.2310 0.0820 0.081 Uiso 1 1 calc R U . . .
O1T O 0.466(3) 0.277(5) 0.196(2) 0.196(19) Uani 0.15 1 d D U P B -1
C1T C 0.495(4) 0.236(4) 0.259(3) 0.196(19) Uani 0.15 1 d D U P B -1
H1T1 H 0.4773 0.1730 0.2641 0.235 Uiso 0.15 1 calc R U P B -1
H1T2 H 0.5294 0.2145 0.2700 0.235 Uiso 0.15 1 calc R U P B -1
C2T C 0.495(4) 0.330(6) 0.294(2) 0.196(19) Uani 0.15 1 d D U P B -1
H2T1 H 0.5247 0.3262 0.3347 0.235 Uiso 0.15 1 calc R U P B -1
H2T2 H 0.4638 0.3333 0.2959 0.235 Uiso 0.15 1 calc R U P B -1
C3T C 0.499(5) 0.427(5) 0.261(3) 0.196(19) Uani 0.15 1 d D U P B -1
H3T1 H 0.5347 0.4378 0.2704 0.235 Uiso 0.15 1 calc R U P B -1
H3T2 H 0.4873 0.4947 0.2703 0.235 Uiso 0.15 1 calc R U P B -1
C4T C 0.464(4) 0.392(5) 0.195(2) 0.196(19) Uani 0.15 1 d D U P B -1
H4T1 H 0.4285 0.4176 0.1795 0.235 Uiso 0.15 1 calc R U P B -1
H4T2 H 0.4760 0.4215 0.1695 0.235 Uiso 0.15 1 calc R U P B -1
O1T' O 0.5669(6) 0.336(2) 0.3044(8) 0.116(6) Uani 0.35 1 d D U P C -2
C1T' C 0.5318(11) 0.2402(18) 0.2738(15) 0.117(6) Uani 0.35 1 d D U P C -2
H1T3 H 0.5344 0.2159 0.2399 0.141 Uiso 0.35 1 calc R U P C -2
H1T4 H 0.5402 0.1782 0.3011 0.141 Uiso 0.35 1 calc R U P C -2
C2T' C 0.4805(9) 0.282(2) 0.2544(16) 0.119(6) Uani 0.35 1 d D U P C -2
H2T3 H 0.4719 0.2724 0.2854 0.142 Uiso 0.35 1 calc R U P C -2
H2T4 H 0.4549 0.2441 0.2185 0.142 Uiso 0.35 1 calc R U P C -2
C3T' C 0.4841(8) 0.402(2) 0.2426(16) 0.117(6) Uani 0.35 1 d D U P C -2
H3T3 H 0.4578 0.4453 0.2446 0.140 Uiso 0.35 1 calc R U P C -2
H3T4 H 0.4808 0.4129 0.2039 0.140 Uiso 0.35 1 calc R U P C -2
C4T' C 0.5393(10) 0.4329(17) 0.2946(13) 0.114(6) Uani 0.35 1 d D U P C -2
H4T3 H 0.5540 0.4926 0.2829 0.137 Uiso 0.35 1 calc R U P C -2
H4T4 H 0.5387 0.4552 0.3301 0.137 Uiso 0.35 1 calc R U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 1.916(5) . ?
Cr1 O2 1.923(5) . ?
Cr1 N2 2.012(6) . ?
Cr1 O3 2.052(5) . ?
Cr1 N1 2.059(6) . ?
Cr1 Cl1 2.299(3) . ?
N1 C7 1.319(9) . ?
N1 C8 1.428(10) . ?
N2 C15 1.296(8) . ?
N2 C14 1.467(9) . ?
O1 C1 1.341(8) . ?
O2 C21 1.345(9) . ?
C1 C2 1.407(11) . ?
C1 C6 1.429(10) . ?
C2 C3 1.412(10) . ?
C2 C22 1.529(11) . ?
C3 C4 1.417(11) . ?
C4 C5 1.329(11) . ?
C4 C26 1.555(10) . ?
C5 C6 1.411(10) . ?
C6 C7 1.398(11) . ?
C8 C9 1.378(11) . ?
C8 C13 1.406(11) . ?
C9 C10 1.359(11) . ?
C10 C11 1.369(12) . ?
C11 C12 1.401(12) . ?
C12 C13 1.379(11) . ?
C13 C14 1.521(11) . ?
C15 C16 1.427(10) . ?
C16 C21 1.388(11) . ?
C16 C17 1.425(10) . ?
C17 C18 1.370(11) . ?
C18 C19 1.407(12) . ?
C18 C30 1.556(12) . ?
C19 C20 1.412(11) . ?
C20 C21 1.449(10) . ?
C20 C34 1.524(12) . ?
C22 C23 1.505(11) . ?
C22 C24 1.535(11) . ?
C22 C25 1.551(11) . ?
C26 C28 1.477(13) . ?
C26 C29' 1.501(9) . ?
C26 C27' 1.505(9) . ?
C26 C28' 1.535(9) . ?
C26 C29 1.542(13) . ?
C26 C27 1.572(13) . ?
C30 C32 1.500(15) . ?
C30 C31 1.501(14) . ?
C30 C33 1.533(13) . ?
C34 C37 1.527(11) . ?
C34 C35 1.532(10) . ?
C34 C36 1.535(11) . ?
O1S C4S 1.410(9) . ?
O1S C1S 1.521(10) . ?
C1S C2S 1.480(11) . ?
C2S C3S 1.526(11) . ?
C3S C4S 1.593(12) . ?
O1T C4T 1.411(10) . ?
O1T C1T 1.520(11) . ?
C1T C2T 1.480(12) . ?
C2T C3T 1.526(12) . ?
C3T C4T 1.595(13) . ?
O1T' C4T' 1.410(10) . ?
O1T' C1T' 1.518(11) . ?
C1T' C2T' 1.478(12) . ?
C2T' C3T' 1.525(12) . ?
C3T' C4T' 1.596(13) . ?

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
O1 Cr1 O2 91.8(2) . . ?
O1 Cr1 N2 178.0(2) . . ?
O2 Cr1 N2 90.2(2) . . ?
O1 Cr1 O3 88.5(2) . . ?
O2 Cr1 O3 86.9(2) . . ?
N2 Cr1 O3 91.7(2) . . ?
O1 Cr1 N1 88.3(2) . . ?
O2 Cr1 N1 172.0(3) . . ?
N2 Cr1 N1 89.8(3) . . ?
O3 Cr1 N1 85.1(2) . . ?
O1 Cr1 Cl1 91.91(17) . . ?
O2 Cr1 Cl1 95.95(17) . . ?
N2 Cr1 Cl1 87.7(2) . . ?
O3 Cr1 Cl1 177.13(18) . . ?
N1 Cr1 Cl1 92.09(19) . . ?
C7 N1 C8 116.5(7) . . ?
C7 N1 Cr1 122.0(6) . . ?
C8 N1 Cr1 121.1(5) . . ?
C15 N2 C14 116.3(7) . . ?
C15 N2 Cr1 125.2(6) . . ?
C14 N2 Cr1 118.4(5) . . ?
C1 O1 Cr1 127.0(5) . . ?
C21 O2 Cr1 126.6(5) . . ?
O1 C1 C2 120.2(7) . . ?
O1 C1 C6 119.8(8) . . ?
C2 C1 C6 120.0(7) . . ?
C1 C2 C3 117.2(8) . . ?
C1 C2 C22 121.8(7) . . ?
C3 C2 C22 121.0(8) . . ?
C2 C3 C4 123.0(8) . . ?
C5 C4 C3 117.9(7) . . ?
C5 C4 C26 123.7(8) . . ?
C3 C4 C26 118.5(8) . . ?
C4 C5 C6 123.3(8) . . ?
C7 C6 C5 117.9(7) . . ?
C7 C6 C1 123.5(7) . . ?
C5 C6 C1 118.6(8) . . ?
N1 C7 C6 127.6(7) . . ?
C9 C8 C13 118.6(8) . . ?
C9 C8 N1 122.4(8) . . ?
C13 C8 N1 119.0(8) . . ?
C10 C9 C8 121.6(9) . . ?
C9 C10 C11 121.3(9) . . ?
C10 C11 C12 117.8(9) . . ?
C13 C12 C11 121.8(9) . . ?
C12 C13 C8 118.7(8) . . ?
C12 C13 C14 120.2(8) . . ?
C8 C13 C14 121.1(8) . . ?
N2 C14 C13 110.3(7) . . ?
N2 C15 C16 126.0(8) . . ?
C21 C16 C17 121.1(8) . . ?
C21 C16 C15 123.7(7) . . ?
C17 C16 C15 115.1(8) . . ?
C18 C17 C16 120.1(9) . . ?
C17 C18 C19 118.6(7) . . ?
C17 C18 C30 121.9(10) . . ?
C19 C18 C30 119.5(9) . . ?
C18 C19 C20 124.3(8) . . ?
C19 C20 C21 115.4(9) . . ?
C19 C20 C34 122.4(8) . . ?
C21 C20 C34 122.1(7) . . ?
O2 C21 C16 122.6(7) . . ?
O2 C21 C20 116.9(9) . . ?
C16 C21 C20 120.4(8) . . ?
C23 C22 C2 109.0(7) . . ?
C23 C22 C24 107.6(8) . . ?
C2 C22 C24 112.6(7) . . ?
C23 C22 C25 111.4(7) . . ?
C2 C22 C25 109.5(8) . . ?
C24 C22 C25 106.6(7) . . ?
C29' C26 C27' 114.1(12) . . ?
C29' C26 C28' 106.8(12) . . ?
C27' C26 C28' 109.2(12) . . ?
C28 C26 C29 107.9(9) . . ?
C28 C26 C4 111.6(8) . . ?
C29' C26 C4 109.6(8) . . ?
C27' C26 C4 109.6(8) . . ?
C28' C26 C4 107.2(8) . . ?
C29 C26 C4 112.1(8) . . ?
C28 C26 C27 108.9(10) . . ?
C29 C26 C27 107.6(8) . . ?
C4 C26 C27 108.7(7) . . ?
C32 C30 C31 108.2(10) . . ?
C32 C30 C33 112.0(9) . . ?
C31 C30 C33 108.5(11) . . ?
C32 C30 C18 107.9(10) . . ?
C31 C30 C18 111.2(9) . . ?
C33 C30 C18 109.1(9) . . ?
C20 C34 C37 108.6(8) . . ?
C20 C34 C35 111.9(7) . . ?
C37 C34 C35 107.1(7) . . ?
C20 C34 C36 110.9(7) . . ?
C37 C34 C36 110.8(8) . . ?
C35 C34 C36 107.5(7) . . ?
C4S O1S C1S 110.3(7) . . ?
C2S C1S O1S 104.1(7) . . ?
C1S C2S C3S 102.6(8) . . ?
C2S C3S C4S 102.6(7) . . ?
O1S C4S C3S 104.7(7) . . ?
C4T O1T C1T 110.8(8) . . ?
C2T C1T O1T 104.5(10) . . ?
C1T C2T C3T 102.8(10) . . ?
C2T C3T C4T 102.2(10) . . ?
O1T C4T C3T 104.1(9) . . ?
C4T' O1T' C1T' 111.0(8) . . ?
C2T' C1T' O1T' 105.1(9) . . ?
C1T' C2T' C3T' 103.4(10) . . ?
C2T' C3T' C4T' 102.0(9) . . ?
O1T' C4T' C3T' 103.5(9) . . ?

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
Cr1 O1 C1 C2 -147.2(6) . . . . ?
Cr1 O1 C1 C6 35.4(10) . . . . ?
O1 C1 C2 C3 -175.0(7) . . . . ?
C6 C1 C2 C3 2.4(12) . . . . ?
O1 C1 C2 C22 6.5(13) . . . . ?
C6 C1 C2 C22 -176.1(8) . . . . ?
C1 C2 C3 C4 -0.8(13) . . . . ?
C22 C2 C3 C4 177.8(8) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C2 C3 C4 C26 177.5(8) . . . . ?
C3 C4 C5 C6 1.4(13) . . . . ?
C26 C4 C5 C6 -177.1(8) . . . . ?
C4 C5 C6 C7 178.9(8) . . . . ?
C4 C5 C6 C1 0.2(13) . . . . ?
O1 C1 C6 C7 -3.4(13) . . . . ?
C2 C1 C6 C7 179.2(8) . . . . ?
O1 C1 C6 C5 175.2(7) . . . . ?
C2 C1 C6 C5 -2.2(12) . . . . ?
C8 N1 C7 C6 170.1(8) . . . . ?
Cr1 N1 C7 C6 -2.6(12) . . . . ?
C5 C6 C7 N1 168.9(8) . . . . ?
C1 C6 C7 N1 -12.5(14) . . . . ?
C7 N1 C8 C9 -39.2(10) . . . . ?
Cr1 N1 C8 C9 133.6(6) . . . . ?
C7 N1 C8 C13 142.1(7) . . . . ?
Cr1 N1 C8 C13 -45.2(9) . . . . ?
C13 C8 C9 C10 -4.4(12) . . . . ?
N1 C8 C9 C10 176.8(7) . . . . ?
C8 C9 C10 C11 4.5(13) . . . . ?
C9 C10 C11 C12 -1.2(12) . . . . ?
C10 C11 C12 C13 -1.9(12) . . . . ?
C11 C12 C13 C8 1.9(12) . . . . ?
C11 C12 C13 C14 -179.5(7) . . . . ?
C9 C8 C13 C12 1.3(11) . . . . ?
N1 C8 C13 C12 -179.9(7) . . . . ?
C9 C8 C13 C14 -177.3(7) . . . . ?
N1 C8 C13 C14 1.5(11) . . . . ?
C15 N2 C14 C13 120.0(8) . . . . ?
Cr1 N2 C14 C13 -63.5(8) . . . . ?
C12 C13 C14 N2 -123.6(8) . . . . ?
C8 C13 C14 N2 55.0(9) . . . . ?
C14 N2 C15 C16 177.5(8) . . . . ?
Cr1 N2 C15 C16 1.2(12) . . . . ?
N2 C15 C16 C21 -6.4(14) . . . . ?
N2 C15 C16 C17 170.9(8) . . . . ?
C21 C16 C17 C18 0.9(13) . . . . ?
C15 C16 C17 C18 -176.5(8) . . . . ?
C16 C17 C18 C19 0.5(13) . . . . ?
C16 C17 C18 C30 -177.4(9) . . . . ?
C17 C18 C19 C20 -0.9(14) . . . . ?
C30 C18 C19 C20 177.1(9) . . . . ?
C18 C19 C20 C21 -0.2(13) . . . . ?
C18 C19 C20 C34 179.1(9) . . . . ?
Cr1 O2 C21 C16 28.7(11) . . . . ?
Cr1 O2 C21 C20 -155.1(5) . . . . ?
C17 C16 C21 O2 174.0(7) . . . . ?
C15 C16 C21 O2 -8.9(13) . . . . ?
C17 C16 C21 C20 -2.1(13) . . . . ?
C15 C16 C21 C20 175.1(7) . . . . ?
C19 C20 C21 O2 -174.6(7) . . . . ?
C34 C20 C21 O2 6.1(12) . . . . ?
C19 C20 C21 C16 1.7(12) . . . . ?
C34 C20 C21 C16 -177.6(8) . . . . ?
C1 C2 C22 C23 60.3(11) . . . . ?
C3 C2 C22 C23 -118.1(9) . . . . ?
C1 C2 C22 C24 179.8(8) . . . . ?
C3 C2 C22 C24 1.3(12) . . . . ?
C1 C2 C22 C25 -61.8(11) . . . . ?
C3 C2 C22 C25 119.7(9) . . . . ?
C5 C4 C26 C28 127.0(11) . . . . ?
C3 C4 C26 C28 -51.4(12) . . . . ?
C5 C4 C26 C29' -33.8(15) . . . . ?
C3 C4 C26 C29' 147.7(13) . . . . ?
C5 C4 C26 C27' -159.7(14) . . . . ?
C3 C4 C26 C27' 21.8(15) . . . . ?
C5 C4 C26 C28' 81.8(15) . . . . ?
C3 C4 C26 C28' -96.6(14) . . . . ?
C5 C4 C26 C29 5.9(12) . . . . ?
C3 C4 C26 C29 -172.6(9) . . . . ?
C5 C4 C26 C27 -112.9(10) . . . . ?
C3 C4 C26 C27 68.6(10) . . . . ?
C17 C18 C30 C32 -118.0(11) . . . . ?
C19 C18 C30 C32 64.2(12) . . . . ?
C17 C18 C30 C31 0.6(15) . . . . ?
C19 C18 C30 C31 -177.3(10) . . . . ?
C17 C18 C30 C33 120.2(11) . . . . ?
C19 C18 C30 C33 -57.7(14) . . . . ?
C19 C20 C34 C37 -120.3(8) . . . . ?
C21 C20 C34 C37 58.9(10) . . . . ?
C19 C20 C34 C35 -2.3(12) . . . . ?
C21 C20 C34 C35 176.9(7) . . . . ?
C19 C20 C34 C36 117.7(9) . . . . ?
C21 C20 C34 C36 -63.0(10) . . . . ?
C4S O1S C1S C2S 22.5(10) . . . . ?
O1S C1S C2S C3S -37.2(10) . . . . ?
C1S C2S C3S C4S 38.0(10) . . . . ?
C1S O1S C4S C3S 1.8(10) . . . . ?
C2S C3S C4S O1S -24.5(10) . . . . ?
C4T O1T C1T C2T 18(4) . . . . ?
O1T C1T C2T C3T -35(3) . . . . ?
C1T C2T C3T C4T 39(2) . . . . ?
C1T O1T C4T C3T 7(4) . . . . ?
C2T C3T C4T O1T -29(3) . . . . ?
C4T' O1T' C1T' C2T' -11(3) . . . . ?
O1T' C1T' C2T' C3T' 31(2) . . . . ?
C1T' C2T' C3T' C4T' -38(2) . . . . ?
C1T' O1T' C4T' C3T' -13(3) . . . . ?
C2T' C3T' C4T' O1T' 32(2) . . . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.082
_shelxl_version_number           2014-3
