# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Compound
_database_code_depnum_ccdc_archive 'CCDC 1052894'
_audit_update_record             
;
2015-03-09 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H108 Cl3 Fe N6 O12'
_chemical_formula_sum            'C69 H108 Cl3 Fe N6 O12'
_chemical_formula_weight         1375.81

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   20.1669(15)
_cell_length_b                   13.190(3)
_cell_length_c                   29.964(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.603(11)
_cell_angle_gamma                90.00
_cell_volume                     7554(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11184
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      24.50

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark violet'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2948
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70494
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         24.50
_reflns_number_total             12493
_reflns_number_gt                8023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+16.8051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12493
_refine_ls_number_parameters     996
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl31 Cl -0.0029(2) 0.4716(4) 0.16984(17) 0.0397(12) Uani 0.501(9) 1 d P A 1
Cl32 Cl 0.1568(3) 0.1672(3) 0.38311(12) 0.0404(14) Uani 0.501(9) 1 d P A 1
Cl33 Cl 0.1915(4) 0.0567(5) 0.1471(3) 0.0411(15) Uani 0.501(9) 1 d P A 1
C71 C 0.2218(6) 0.6756(10) 0.3273(4) 0.026(4) Uiso 0.501(9) 1 d P A 1
N71 N 0.2696(8) 0.7201(11) 0.3580(5) 0.057(4) Uani 0.501(9) 1 d P A 1
C72 C 0.4539(9) 0.2565(12) 0.3853(6) 0.040(5) Uiso 0.501(9) 1 d P A 1
N72 N 0.5085(8) 0.2766(13) 0.3855(4) 0.087(6) Uani 0.501(9) 1 d P A 1
C73 C 0.3253(7) 0.4583(14) 0.1363(4) 0.037(4) Uani 0.501(9) 1 d P A 1
N73 N 0.3534(7) 0.5413(11) 0.1329(5) 0.054(4) Uani 0.501(9) 1 d P A 1
Cl61 Cl 0.2499(2) 0.6887(3) 0.34285(15) 0.0421(14) Uani 0.499(9) 1 d P A 2
Cl62 Cl 0.4733(2) 0.2839(4) 0.38489(12) 0.0446(14) Uani 0.499(9) 1 d P A 2
Cl63 Cl 0.3308(3) 0.5148(4) 0.14133(17) 0.0472(14) Uani 0.499(9) 1 d P A 2
C81 C 0.0138(8) 0.4961(11) 0.1865(5) 0.040(5) Uiso 0.499(9) 1 d P A 2
N81 N -0.0297(8) 0.4594(14) 0.1554(6) 0.049(4) Uani 0.499(9) 1 d P A 2
C82 C 0.1829(8) 0.1686(13) 0.3855(5) 0.030(5) Uiso 0.499(9) 1 d P A 2
N82 N 0.1269(8) 0.1468(12) 0.3857(5) 0.061(4) Uani 0.499(9) 1 d P A 2
C83 C 0.2088(12) 0.092(2) 0.1411(8) 0.054(8) Uani 0.499(9) 1 d P A 2
N83 N 0.1847(12) 0.0191(16) 0.1393(7) 0.051(6) Uani 0.499(9) 1 d P A 2
C1C C 0.2587(6) -0.1231(13) 0.4511(3) 0.043(3) Uani 0.579(17) 1 d P B 1
H1C1 H 0.2576 -0.0497 0.4528 0.052 Uiso 0.579(17) 1 calc PR B 1
H1C2 H 0.2538 -0.1401 0.4187 0.052 Uiso 0.579(17) 1 calc PR B 1
C2C C 0.1950(5) -0.1608(9) 0.4603(4) 0.057(4) Uani 0.579(17) 1 d P B 1
H2C1 H 0.1918 -0.1301 0.4890 0.068 Uiso 0.579(17) 1 calc PR B 1
H2C2 H 0.1985 -0.2336 0.4649 0.068 Uiso 0.579(17) 1 calc PR B 1
C1D C 0.2591(7) -0.1916(15) 0.4594(5) 0.040(4) Uani 0.421(17) 1 d P B 2
H1D1 H 0.2444 -0.2278 0.4828 0.048 Uiso 0.421(17) 1 calc PR B 2
H1D2 H 0.2570 -0.2383 0.4340 0.048 Uiso 0.421(17) 1 calc PR B 2
C2D C 0.2076(8) -0.1002(15) 0.4396(5) 0.052(5) Uani 0.421(17) 1 d P B 2
H2D1 H 0.2123 -0.0509 0.4645 0.062 Uiso 0.421(17) 1 calc PR B 2
H2D2 H 0.2201 -0.0672 0.4145 0.062 Uiso 0.421(17) 1 calc PR B 2
C5C C 0.3344(7) -0.2705(7) 0.4770(4) 0.035(3) Uani 0.500(16) 1 d P B 1
H5C1 H 0.3166 -0.2889 0.4440 0.043 Uiso 0.500(16) 1 calc PR B 1
H5C2 H 0.3031 -0.2996 0.4924 0.043 Uiso 0.500(16) 1 calc PR B 1
C6C C 0.4069(6) -0.3181(10) 0.4984(5) 0.051(4) Uani 0.500(16) 1 d P B 1
H6C1 H 0.4389 -0.2888 0.4838 0.061 Uiso 0.500(16) 1 calc PR B 1
H6C2 H 0.4245 -0.3028 0.5318 0.061 Uiso 0.500(16) 1 calc PR B 1
C5D C 0.3806(10) -0.2517(12) 0.4983(5) 0.061(4) Uani 0.500(16) 1 d P B 2
H5D1 H 0.4288 -0.2286 0.5093 0.074 Uiso 0.500(16) 1 calc PR B 2
H5D2 H 0.3702 -0.2803 0.5251 0.074 Uiso 0.500(16) 1 calc PR B 2
C6D C 0.3753(7) -0.3359(9) 0.4630(5) 0.065(5) Uani 0.500(16) 1 d P B 2
H6D1 H 0.4024 -0.3194 0.4424 0.078 Uiso 0.500(16) 1 calc PR B 2
H6D2 H 0.3270 -0.3463 0.4438 0.078 Uiso 0.500(16) 1 calc PR B 2
C9C C 0.3350(5) -0.1357(8) 0.5359(3) 0.052(3) Uani 0.597(10) 1 d P B 1
H9C1 H 0.3004 -0.1793 0.5422 0.062 Uiso 0.597(10) 1 calc PR B 1
H9C2 H 0.3805 -0.1580 0.5562 0.062 Uiso 0.597(10) 1 calc PR B 1
C10C C 0.3238(5) -0.0340(10) 0.5501(3) 0.057(3) Uani 0.597(10) 1 d P B 1
H30A H 0.2808 -0.0081 0.5280 0.069 Uiso 0.597(10) 1 calc PR B 1
H30B H 0.3617 0.0086 0.5477 0.069 Uiso 0.597(10) 1 calc PR B 1
C11C C 0.3193(7) -0.0240(12) 0.5987(6) 0.043(3) Uani 0.597(10) 1 d P B 1
H31A H 0.2811 -0.0655 0.6015 0.051 Uiso 0.597(10) 1 calc PR B 1
H31B H 0.3093 0.0460 0.6043 0.051 Uiso 0.597(10) 1 calc PR B 1
C12C C 0.3888(5) -0.0574(7) 0.6368(3) 0.055(3) Uani 0.597(10) 1 d P B 1
H32A H 0.3835 -0.0528 0.6675 0.082 Uiso 0.597(10) 1 calc PR B 1
H32B H 0.4262 -0.0138 0.6354 0.082 Uiso 0.597(10) 1 calc PR B 1
H32C H 0.3995 -0.1261 0.6310 0.082 Uiso 0.597(10) 1 calc PR B 1
C9D C 0.3491(6) -0.0754(8) 0.5153(4) 0.032(3) Uani 0.403(10) 1 d P B 2
H9D1 H 0.3313 -0.0114 0.5003 0.038 Uiso 0.403(10) 1 calc PR B 2
H9D2 H 0.3995 -0.0697 0.5295 0.038 Uiso 0.403(10) 1 calc PR B 2
C10D C 0.3137(9) -0.1022(12) 0.5547(5) 0.051(4) Uani 0.403(10) 1 d P B 2
H10C H 0.2643 -0.0855 0.5434 0.062 Uiso 0.403(10) 1 calc PR B 2
H10D H 0.3183 -0.1741 0.5618 0.062 Uiso 0.403(10) 1 calc PR B 2
C11D C 0.3512(13) -0.0395(19) 0.5996(10) 0.070(7) Uani 0.403(10) 1 d P B 2
H31C H 0.3285 -0.0524 0.6231 0.084 Uiso 0.403(10) 1 calc PR B 2
H31D H 0.3993 -0.0625 0.6123 0.084 Uiso 0.403(10) 1 calc PR B 2
C12D C 0.3510(10) 0.0713(14) 0.5909(6) 0.099(7) Uani 0.403(10) 1 d P B 2
H32D H 0.3734 0.1058 0.6200 0.148 Uiso 0.403(10) 1 calc PR B 2
H32E H 0.3036 0.0946 0.5779 0.148 Uiso 0.403(10) 1 calc PR B 2
H32F H 0.3759 0.0851 0.5691 0.148 Uiso 0.403(10) 1 calc PR B 2
C13C C 0.3882(5) -0.0981(7) 0.4745(3) 0.038(3) Uani 0.497(14) 1 d P B 1
H33A H 0.4322 -0.1204 0.4967 0.045 Uiso 0.497(14) 1 calc PR B 1
H33B H 0.3818 -0.0272 0.4808 0.045 Uiso 0.497(14) 1 calc PR B 1
C14D C 0.3906(9) -0.1099(13) 0.4239(6) 0.061(4) Uani 0.497(14) 1 d P B 1
H34C H 0.3510 -0.0742 0.4026 0.073 Uiso 0.497(14) 1 calc PR B 1
H34D H 0.3855 -0.1811 0.4155 0.073 Uiso 0.497(14) 1 calc PR B 1
C15C C 0.455(2) -0.071(4) 0.4168(16) 0.072(12) Uani 0.497(14) 1 d P B 1
H35A H 0.4570 0.0019 0.4157 0.086 Uiso 0.497(14) 1 calc PR B 1
H35B H 0.4974 -0.0974 0.4399 0.086 Uiso 0.497(14) 1 calc PR B 1
C16C C 0.4403(11) -0.1228(13) 0.3660(9) 0.069(6) Uani 0.497(14) 1 d P B 1
H36A H 0.4683 -0.0904 0.3496 0.103 Uiso 0.497(14) 1 calc PR B 1
H36B H 0.3917 -0.1151 0.3482 0.103 Uiso 0.497(14) 1 calc PR B 1
H36C H 0.4518 -0.1936 0.3698 0.103 Uiso 0.497(14) 1 calc PR B 1
C13D C 0.3572(7) -0.1124(9) 0.4360(4) 0.047(4) Uani 0.503(14) 1 d P B 2
H33C H 0.3475 -0.1646 0.4119 0.056 Uiso 0.503(14) 1 calc PR B 2
H33D H 0.3281 -0.0544 0.4225 0.056 Uiso 0.503(14) 1 calc PR B 2
C14C C 0.4320(9) -0.0815(12) 0.4472(5) 0.073(5) Uani 0.503(14) 1 d P B 2
H34A H 0.4429 -0.0298 0.4714 0.088 Uiso 0.503(14) 1 calc PR B 2
H34B H 0.4619 -0.1395 0.4593 0.088 Uiso 0.503(14) 1 calc PR B 2
C15D C 0.446(2) -0.043(4) 0.4063(18) 0.099(18) Uani 0.503(14) 1 d P B 2
H35C H 0.4883 -0.0038 0.4205 0.118 Uiso 0.503(14) 1 calc PR B 2
H35D H 0.4095 0.0072 0.3950 0.118 Uiso 0.503(14) 1 calc PR B 2
C16D C 0.4547(12) -0.072(2) 0.3683(9) 0.093(8) Uani 0.503(14) 1 d P B 2
H16D H 0.4837 -0.0247 0.3590 0.139 Uiso 0.503(14) 1 calc PR B 2
H16E H 0.4101 -0.0770 0.3442 0.139 Uiso 0.503(14) 1 calc PR B 2
H16F H 0.4768 -0.1377 0.3730 0.139 Uiso 0.503(14) 1 calc PR B 2
C7C C 0.4043(4) -0.4307(4) 0.4916(2) 0.085(2) Uani 1 1 d . . .
H7C1 H 0.4488 -0.4545 0.5127 0.101 Uiso 1 1 calc R B 1
H7C2 H 0.3694 -0.4535 0.5054 0.101 Uiso 1 1 calc R B 1
C8C C 0.3918(5) -0.4945(8) 0.4485(3) 0.140(4) Uani 1 1 d . B .
H8C1 H 0.3480 -0.4757 0.4257 0.210 Uiso 1 1 calc R . .
H8C2 H 0.3903 -0.5646 0.4566 0.210 Uiso 1 1 calc R . .
H8C3 H 0.4289 -0.4840 0.4354 0.210 Uiso 1 1 calc R . .
C12A C -0.0704(5) -0.1260(11) 0.2941(3) 0.200(7) Uani 1 1 d D . .
H12D H -0.1002 -0.1748 0.3020 0.300 Uiso 1 1 calc R . .
H12E H -0.0246 -0.1545 0.3000 0.300 Uiso 1 1 calc R . .
H12F H -0.0896 -0.1083 0.2614 0.300 Uiso 1 1 calc R . .
Fe1 Fe 0.23961(3) 0.34988(4) 0.262216(19) 0.02553(17) Uani 1 1 d . . .
O11 O 0.24079(14) 0.4848(2) 0.29271(9) 0.0298(7) Uani 1 1 d . . .
O21 O 0.14132(13) 0.3970(2) 0.22774(9) 0.0292(7) Uani 1 1 d . A .
O22 O 0.20768(14) 0.2690(2) 0.30871(9) 0.0287(6) Uani 1 1 d . . .
O13 O 0.22544(14) 0.2322(2) 0.21684(9) 0.0304(7) Uani 1 1 d . . .
O23 O 0.28299(14) 0.4067(2) 0.21545(9) 0.0316(7) Uani 1 1 d . . .
O12 O 0.33243(13) 0.3130(2) 0.30900(9) 0.0299(7) Uani 1 1 d . A .
N1A N 0.01950(16) 0.1229(2) 0.23580(12) 0.0309(8) Uani 1 1 d . . .
O42 O 0.29530(18) 0.1391(3) 0.46300(10) 0.0554(9) Uani 1 1 d . . .
O51 O 0.09515(19) 0.7648(3) 0.29199(14) 0.0627(10) Uani 1 1 d . . .
C61 C 0.1736(2) 0.6307(3) 0.29460(14) 0.0324(10) Uani 1 1 d . . .
O41 O -0.00640(18) 0.6790(3) 0.21920(12) 0.0634(10) Uani 1 1 d . A .
C32 C 0.2458(2) 0.1981(3) 0.38522(14) 0.0321(10) Uani 1 1 d . . .
C21 C 0.1264(2) 0.4857(3) 0.23909(13) 0.0282(10) Uani 1 1 d . . .
O53 O 0.2472(2) 0.1510(3) 0.06870(12) 0.0803(13) Uani 1 1 d . . .
C1A C 0.0148(2) 0.2255(3) 0.25833(14) 0.0299(10) Uani 1 1 d . . .
H1A1 H 0.0301 0.2166 0.2922 0.036 Uiso 1 1 calc R . .
H1A2 H 0.0475 0.2715 0.2511 0.036 Uiso 1 1 calc R . .
O43 O 0.30664(18) 0.3341(4) 0.06776(11) 0.0751(13) Uani 1 1 d . A .
O52 O 0.42760(18) 0.1783(3) 0.46212(11) 0.0622(10) Uani 1 1 d . A .
C23 C 0.27616(19) 0.3517(3) 0.17899(13) 0.0295(10) Uani 1 1 d . . .
C12 C 0.3292(2) 0.2703(3) 0.34706(14) 0.0283(10) Uani 1 1 d . . .
C62 C 0.3866(2) 0.2468(3) 0.38549(14) 0.0353(11) Uani 1 1 d . A .
C6A C 0.0382(2) 0.2002(3) 0.16156(14) 0.0374(11) Uani 1 1 d . . .
H6A1 H 0.0426 0.2668 0.1760 0.045 Uiso 1 1 calc R . .
H6A2 H 0.0849 0.1724 0.1680 0.045 Uiso 1 1 calc R . .
C41 C 0.0494(2) 0.6340(4) 0.23536(16) 0.0415(12) Uani 1 1 d . . .
C13 C 0.24328(19) 0.2483(3) 0.18017(13) 0.0286(10) Uani 1 1 d . A .
C22 C 0.2561(2) 0.2450(3) 0.34674(13) 0.0266(9) Uani 1 1 d . A .
N1C N 0.33229(19) -0.1563(3) 0.48101(12) 0.0428(10) Uani 1 1 d . . .
C11 C 0.1841(2) 0.5365(3) 0.27783(13) 0.0276(10) Uani 1 1 d . A .
C31 C 0.0637(2) 0.5363(3) 0.21919(15) 0.0324(10) Uani 1 1 d . A .
C42 C 0.3034(3) 0.1764(3) 0.42722(15) 0.0392(12) Uani 1 1 d . A .
C3A C -0.0546(2) 0.3753(3) 0.26936(15) 0.0371(11) Uani 1 1 d . . .
H3A1 H -0.0178 0.4175 0.2649 0.045 Uiso 1 1 calc R . .
H3A2 H -0.0430 0.3619 0.3028 0.045 Uiso 1 1 calc R . .
C63 C 0.2348(3) 0.1823(5) 0.14323(15) 0.0379(12) Uani 1 1 d . . .
C43 C 0.2887(2) 0.3121(4) 0.10162(15) 0.0491(14) Uani 1 1 d . . .
C14A C 0.1116(2) -0.0128(3) 0.23863(15) 0.0379(11) Uani 1 1 d . . .
H14C H 0.0955 -0.0150 0.2045 0.045 Uiso 1 1 calc R . .
H14D H 0.0869 -0.0646 0.2499 0.045 Uiso 1 1 calc R . .
C13A C 0.0958(2) 0.0901(3) 0.25498(14) 0.0318(10) Uani 1 1 d . . .
H13A H 0.1242 0.1403 0.2459 0.038 Uiso 1 1 calc R . .
H13B H 0.1097 0.0897 0.2891 0.038 Uiso 1 1 calc R . .
C15A C 0.1904(2) -0.0341(4) 0.25704(17) 0.0488(13) Uani 1 1 d . . .
H15A H 0.1993 -0.0983 0.2442 0.059 Uiso 1 1 calc R . .
H15B H 0.2145 0.0182 0.2455 0.059 Uiso 1 1 calc R . .
C2A C -0.0567(2) 0.2761(3) 0.24373(15) 0.0345(10) Uani 1 1 d . . .
H2A1 H -0.0720 0.2884 0.2101 0.041 Uiso 1 1 calc R . .
H2A2 H -0.0902 0.2311 0.2506 0.041 Uiso 1 1 calc R . .
C5A C -0.0044(2) 0.1319(3) 0.18267(14) 0.0346(10) Uani 1 1 d . . .
H5A1 H -0.0523 0.1563 0.1724 0.041 Uiso 1 1 calc R . .
H5A2 H -0.0048 0.0645 0.1696 0.041 Uiso 1 1 calc R . .
C8A C 0.0442(3) 0.2737(4) 0.08513(18) 0.0642(16) Uani 1 1 d . . .
H8A1 H 0.0193 0.2770 0.0520 0.096 Uiso 1 1 calc R . .
H8A2 H 0.0894 0.2441 0.0900 0.096 Uiso 1 1 calc R . .
H8A3 H 0.0496 0.3409 0.0981 0.096 Uiso 1 1 calc R . .
C33 C 0.2957(2) 0.3791(4) 0.14075(14) 0.0354(11) Uani 1 1 d . A .
C16A C 0.2207(2) -0.0383(4) 0.30997(17) 0.0489(13) Uani 1 1 d . . .
H16A H 0.2699 -0.0518 0.3188 0.073 Uiso 1 1 calc R . .
H16B H 0.1981 -0.0911 0.3218 0.073 Uiso 1 1 calc R . .
H16C H 0.2132 0.0256 0.3230 0.073 Uiso 1 1 calc R . .
C52 C 0.3784(3) 0.2001(4) 0.42700(15) 0.0438(12) Uani 1 1 d . . .
C51 C 0.1071(2) 0.6831(3) 0.27657(17) 0.0408(12) Uani 1 1 d . A .
C4A C -0.1233(2) 0.4330(4) 0.25266(18) 0.0560(14) Uani 1 1 d . . .
H4A1 H -0.1190 0.4951 0.2700 0.084 Uiso 1 1 calc R . .
H4A2 H -0.1598 0.3923 0.2577 0.084 Uiso 1 1 calc R . .
H4A3 H -0.1346 0.4479 0.2197 0.084 Uiso 1 1 calc R . .
C9A C -0.0290(2) 0.0454(3) 0.24753(16) 0.0408(12) Uani 1 1 d . . .
H9A1 H -0.0767 0.0701 0.2352 0.049 Uiso 1 1 calc R . .
H9A2 H -0.0265 -0.0174 0.2313 0.049 Uiso 1 1 calc R . .
C53 C 0.2552(2) 0.2068(4) 0.10267(16) 0.0493(14) Uani 1 1 d . A .
C10A C -0.0132(3) 0.0223(4) 0.29965(19) 0.0596(15) Uani 1 1 d D . .
H10A H -0.0082 0.0869 0.3158 0.072 Uiso 1 1 calc R . .
H10B H 0.0323 -0.0102 0.3103 0.072 Uiso 1 1 calc R . .
C7A C 0.0038(3) 0.2099(4) 0.10900(16) 0.0539(14) Uani 1 1 d . . .
H7A1 H -0.0023 0.1427 0.0952 0.065 Uiso 1 1 calc R . .
H7A2 H -0.0424 0.2393 0.1030 0.065 Uiso 1 1 calc R . .
C11A C -0.0662(4) -0.0474(6) 0.3191(5) 0.181(7) Uani 1 1 d D . .
H11C H -0.0461 -0.0622 0.3524 0.217 Uiso 1 1 calc R . .
H11D H -0.1114 -0.0152 0.3132 0.217 Uiso 1 1 calc R . .
C3C C 0.1300(3) -0.1367(5) 0.4204(2) 0.0731(17) Uani 1 1 d . . .
H3C1 H 0.1230 -0.0641 0.4162 0.088 Uiso 1 1 calc R B 1
H3C2 H 0.1313 -0.1666 0.3911 0.088 Uiso 1 1 calc R B 1
N1B N 0.32589(16) 0.8425(2) 0.07456(10) 0.0239(7) Uani 1 1 d . . .
C1B C 0.3491(2) 0.9400(3) 0.05712(14) 0.0305(10) Uani 1 1 d . . .
H1B1 H 0.3939 0.9596 0.0792 0.037 Uiso 1 1 calc R . .
H1B2 H 0.3158 0.9928 0.0575 0.037 Uiso 1 1 calc R . .
C9B C 0.3256(2) 0.8633(3) 0.12468(13) 0.0280(9) Uani 1 1 d . . .
H9B1 H 0.3736 0.8716 0.1448 0.034 Uiso 1 1 calc R . .
H9B2 H 0.3016 0.9270 0.1247 0.034 Uiso 1 1 calc R . .
C5B C 0.25358(19) 0.8105(3) 0.04282(13) 0.0258(9) Uani 1 1 d . . .
H5B1 H 0.2567 0.7927 0.0122 0.031 Uiso 1 1 calc R . .
H5B2 H 0.2395 0.7501 0.0560 0.031 Uiso 1 1 calc R . .
C13B C 0.3753(2) 0.7548(3) 0.07411(14) 0.0293(10) Uani 1 1 d . . .
H13E H 0.3590 0.6948 0.0862 0.035 Uiso 1 1 calc R . .
H13F H 0.3722 0.7411 0.0417 0.035 Uiso 1 1 calc R . .
C7B C 0.1253(2) 0.8440(4) 0.01577(15) 0.0399(11) Uani 1 1 d . . .
H7B1 H 0.1223 0.8084 -0.0131 0.048 Uiso 1 1 calc R . .
H7B2 H 0.1175 0.7952 0.0378 0.048 Uiso 1 1 calc R . .
C11B C 0.3047(2) 0.7999(4) 0.19823(14) 0.0402(11) Uani 1 1 d . . .
H11E H 0.2885 0.8671 0.2029 0.048 Uiso 1 1 calc R . .
H11F H 0.3546 0.7967 0.2147 0.048 Uiso 1 1 calc R . .
C10B C 0.2914(2) 0.7823(3) 0.14596(14) 0.0366(11) Uani 1 1 d . . .
H10E H 0.3096 0.7163 0.1415 0.044 Uiso 1 1 calc R . .
H10F H 0.2414 0.7822 0.1297 0.044 Uiso 1 1 calc R . .
C6B C 0.1976(2) 0.8899(3) 0.03632(14) 0.0333(10) Uani 1 1 d . . .
H6B1 H 0.2040 0.9425 0.0155 0.040 Uiso 1 1 calc R . .
H6B2 H 0.2018 0.9208 0.0665 0.040 Uiso 1 1 calc R . .
C14B C 0.4516(2) 0.7720(3) 0.10237(16) 0.0417(12) Uani 1 1 d . . .
H14E H 0.4690 0.8302 0.0898 0.050 Uiso 1 1 calc R . .
H14F H 0.4553 0.7869 0.1348 0.050 Uiso 1 1 calc R . .
C15B C 0.4959(3) 0.6806(4) 0.10104(19) 0.0582(15) Uani 1 1 d . . .
H15E H 0.4939 0.6678 0.0688 0.070 Uiso 1 1 calc R . .
H15F H 0.4769 0.6217 0.1121 0.070 Uiso 1 1 calc R . .
C12B C 0.2673(3) 0.7211(4) 0.21884(17) 0.0542(14) Uani 1 1 d . . .
H12G H 0.2767 0.7342 0.2518 0.081 Uiso 1 1 calc R . .
H12H H 0.2839 0.6547 0.2147 0.081 Uiso 1 1 calc R . .
H12I H 0.2179 0.7250 0.2030 0.081 Uiso 1 1 calc R . .
C8B C 0.0692(2) 0.9245(4) 0.00558(17) 0.0546(14) Uani 1 1 d . . .
H8B1 H 0.0241 0.8934 -0.0073 0.082 Uiso 1 1 calc R . .
H8B2 H 0.0763 0.9722 -0.0166 0.082 Uiso 1 1 calc R . .
H8B3 H 0.0715 0.9591 0.0342 0.082 Uiso 1 1 calc R . .
C3B C 0.3741(3) 1.0409(4) -0.00594(18) 0.0595(15) Uani 1 1 d . . .
H3B1 H 0.4175 1.0635 0.0169 0.071 Uiso 1 1 calc R . .
H3B2 H 0.3377 1.0880 -0.0051 0.071 Uiso 1 1 calc R . .
C2B C 0.3562(2) 0.9365(3) 0.00822(15) 0.0359(11) Uani 1 1 d . . .
H2B1 H 0.3927 0.8889 0.0079 0.043 Uiso 1 1 calc R . .
H2B2 H 0.3126 0.9134 -0.0142 0.043 Uiso 1 1 calc R . .
C16B C 0.5718(2) 0.6948(5) 0.13121(19) 0.0643(16) Uani 1 1 d . . .
H16G H 0.5981 0.6351 0.1294 0.096 Uiso 1 1 calc R . .
H16H H 0.5742 0.7061 0.1633 0.096 Uiso 1 1 calc R . .
H16I H 0.5911 0.7522 0.1200 0.096 Uiso 1 1 calc R . .
C4B C 0.3820(4) 1.0433(5) -0.0547(2) 0.086(2) Uani 1 1 d . . .
H4B1 H 0.3932 1.1109 -0.0617 0.129 Uiso 1 1 calc R . .
H4B2 H 0.3389 1.0224 -0.0776 0.129 Uiso 1 1 calc R . .
H4B3 H 0.4188 0.9980 -0.0556 0.129 Uiso 1 1 calc R . .
C4C C 0.0777(6) -0.1821(8) 0.4360(4) 0.183(5) Uani 1 1 d . B .
H4C1 H 0.0827 -0.2545 0.4361 0.274 Uiso 1 1 calc R . .
H4C2 H 0.0323 -0.1636 0.4152 0.274 Uiso 1 1 calc R . .
H4C3 H 0.0826 -0.1591 0.4673 0.274 Uiso 1 1 calc R . .


_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
Cl31 C31 1.858(5) . ?
Cl32 C32 1.823(6) . ?
Cl33 C63 1.895(8) . ?
C71 N71 1.25(2) . ?
C71 C61 1.283(13) . ?
C72 N72 1.13(2) . ?
C72 C62 1.366(17) . ?
C73 C33 1.233(19) . ?
C73 N73 1.25(3) . ?
Cl61 C61 1.903(6) . ?
Cl62 C62 1.822(6) . ?
Cl63 C33 1.923(6) . ?
C81 N81 1.16(2) . ?
C81 C31 1.274(16) . ?
C82 N82 1.17(2) . ?
C82 C32 1.330(16) . ?
C83 N83 1.07(4) . ?
C83 C63 1.30(3) . ?
C1C C2C 1.48(2) . ?
C1C N1C 1.532(11) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.500(11) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C1D N1C 1.484(12) . ?
C1D C2D 1.58(3) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C2D C3C 1.561(16) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C5C N1C 1.513(10) . ?
C5C C6C 1.53(2) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C6C C7C 1.498(14) . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
C5D C6D 1.51(2) . ?
C5D N1C 1.574(16) . ?
C5D H5D1 0.9700 . ?
C5D H5D2 0.9700 . ?
C6D C7C 1.524(13) . ?
C6D H6D1 0.9700 . ?
C6D H6D2 0.9700 . ?
C9C C10C 1.446(16) . ?
C9C N1C 1.649(11) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C11C 1.495(18) . ?
C10C H30A 0.9700 . ?
C10C H30B 0.9700 . ?
C11C C12C 1.563(16) . ?
C11C H31A 0.9700 . ?
C11C H31B 0.9700 . ?
C12C H32A 0.9600 . ?
C12C H32B 0.9600 . ?
C12C H32C 0.9600 . ?
C9D N1C 1.444(10) . ?
C9D C10D 1.602(19) . ?
C9D H9D1 0.9700 . ?
C9D H9D2 0.9700 . ?
C10D C11D 1.55(3) . ?
C10D H10C 0.9700 . ?
C10D H10D 0.9700 . ?
C11D C12D 1.48(3) . ?
C11D H31C 0.9700 . ?
C11D H31D 0.9700 . ?
C12D H32D 0.9600 . ?
C12D H32E 0.9600 . ?
C12D H32F 0.9600 . ?
C13C N1C 1.427(9) . ?
C13C C14D 1.542(19) . ?
C13C H33A 0.9700 . ?
C13C H33B 0.9700 . ?
C14D C15C 1.48(4) . ?
C14D H34C 0.9700 . ?
C14D H34D 0.9700 . ?
C15C C16C 1.60(5) . ?
C15C H35A 0.9700 . ?
C15C H35B 0.9700 . ?
C16C H36A 0.9600 . ?
C16C H36B 0.9600 . ?
C16C H36C 0.9600 . ?
C13D C14C 1.49(2) . ?
C13D N1C 1.685(13) . ?
C13D H33C 0.9700 . ?
C13D H33D 0.9700 . ?
C14C C15D 1.44(5) . ?
C14C H34A 0.9700 . ?
C14C H34B 0.9700 . ?
C15D C16D 1.27(5) . ?
C15D H35C 0.9700 . ?
C15D H35D 0.9700 . ?
C16D H16D 0.9600 . ?
C16D H16E 0.9600 . ?
C16D H16F 0.9600 . ?
C7C C8C 1.494(9) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C H8C1 0.9600 . ?
C8C H8C2 0.9600 . ?
C8C H8C3 0.9600 . ?
C12A C11A 1.264(11) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
Fe1 O11 1.997(3) . ?
Fe1 O12 2.008(3) . ?
Fe1 O22 2.017(3) . ?
Fe1 O23 2.018(3) . ?
Fe1 O21 2.019(3) . ?
Fe1 O13 2.023(3) . ?
O11 C11 1.283(5) . ?
O21 C21 1.282(5) . ?
O22 C22 1.282(5) . ?
O13 C13 1.278(5) . ?
O23 C23 1.282(5) . ?
O12 C12 1.292(5) . ?
N1A C5A 1.514(5) . ?
N1A C13A 1.523(5) . ?
N1A C1A 1.529(5) . ?
N1A C9A 1.531(5) . ?
O42 C42 1.237(5) . ?
O51 C51 1.227(5) . ?
C61 C11 1.381(6) . ?
C61 C51 1.451(6) . ?
O41 C41 1.226(5) . ?
C32 C22 1.381(6) . ?
C32 C42 1.443(6) . ?
C21 C31 1.384(6) . ?
C21 C11 1.513(6) . ?
O53 C53 1.224(5) . ?
C1A C2A 1.520(5) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
O43 C43 1.217(5) . ?
O52 C52 1.228(5) . ?
C23 C33 1.373(6) . ?
C23 C13 1.522(6) . ?
C12 C62 1.382(5) . ?
C12 C22 1.508(6) . ?
C62 C52 1.444(6) . ?
C6A C7A 1.511(6) . ?
C6A C5A 1.517(6) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C41 C31 1.439(6) . ?
C41 C51 1.544(7) . ?
C13 C63 1.375(6) . ?
C42 C52 1.545(7) . ?
C3A C2A 1.511(6) . ?
C3A C4A 1.520(6) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C63 C53 1.438(7) . ?
C43 C33 1.439(7) . ?
C43 C53 1.549(8) . ?
C14A C13A 1.510(6) . ?
C14A C15A 1.532(6) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C15A C16A 1.508(6) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C8A C7A 1.502(7) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C9A C10A 1.522(7) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.649(11) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C3C C4C 1.417(10) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
N1B C1B 1.518(5) . ?
N1B C5B 1.524(5) . ?
N1B C9B 1.529(5) . ?
N1B C13B 1.529(5) . ?
C1B C2B 1.518(5) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C9B C10B 1.518(6) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C5B C6B 1.506(5) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C13B C14B 1.518(6) . ?
C13B H13E 0.9700 . ?
C13B H13F 0.9700 . ?
C7B C8B 1.510(6) . ?
C7B C6B 1.517(6) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C11B C10B 1.520(6) . ?
C11B C12B 1.525(6) . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C14B C15B 1.509(6) . ?
C14B H14E 0.9700 . ?
C14B H14F 0.9700 . ?
C15B C16B 1.521(7) . ?
C15B H15E 0.9700 . ?
C15B H15F 0.9700 . ?
C12B H12G 0.9600 . ?
C12B H12H 0.9600 . ?
C12B H12I 0.9600 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C3B C2B 1.517(6) . ?
C3B C4B 1.520(7) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B H16I 0.9600 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C4C H4C1 0.9600 . ?
C4C H4C2 0.9600 . ?
C4C H4C3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N71 C71 C61 178.0(16) . . ?
N72 C72 C62 171.8(17) . . ?
C33 C73 N73 176.7(13) . . ?
N81 C81 C31 176.7(19) . . ?
N82 C82 C32 177(2) . . ?
N83 C83 C63 177(3) . . ?
C2C C1C N1C 122.1(12) . . ?
C2C C1C H1C1 106.8 . . ?
N1C C1C H1C1 106.8 . . ?
C2C C1C H1C2 106.8 . . ?
N1C C1C H1C2 106.8 . . ?
H1C1 C1C H1C2 106.7 . . ?
C1C C2C C3C 111.7(12) . . ?
C1C C2C H2C1 109.3 . . ?
C3C C2C H2C1 109.3 . . ?
C1C C2C H2C2 109.3 . . ?
C3C C2C H2C2 109.3 . . ?
H2C1 C2C H2C2 107.9 . . ?
N1C C1D C2D 111.6(14) . . ?
N1C C1D H1D1 109.3 . . ?
C2D C1D H1D1 109.3 . . ?
N1C C1D H1D2 109.3 . . ?
C2D C1D H1D2 109.3 . . ?
H1D1 C1D H1D2 108.0 . . ?
C3C C2D C1D 111.4(14) . . ?
C3C C2D H2D1 109.3 . . ?
C1D C2D H2D1 109.3 . . ?
C3C C2D H2D2 109.3 . . ?
C1D C2D H2D2 109.3 . . ?
H2D1 C2D H2D2 108.0 . . ?
N1C C5C C6C 114.9(11) . . ?
N1C C5C H5C1 108.5 . . ?
C6C C5C H5C1 108.5 . . ?
N1C C5C H5C2 108.5 . . ?
C6C C5C H5C2 108.6 . . ?
H5C1 C5C H5C2 107.5 . . ?
C7C C6C C5C 111.2(10) . . ?
C7C C6C H6C1 109.4 . . ?
C5C C6C H6C1 109.4 . . ?
C7C C6C H6C2 109.4 . . ?
C5C C6C H6C2 109.4 . . ?
H6C1 C6C H6C2 108.0 . . ?
C6D C5D N1C 117.3(13) . . ?
C6D C5D H5D1 108.0 . . ?
N1C C5D H5D1 108.0 . . ?
C6D C5D H5D2 108.0 . . ?
N1C C5D H5D2 108.0 . . ?
H5D1 C5D H5D2 107.2 . . ?
C5D C6D C7C 106.2(11) . . ?
C5D C6D H6D1 110.5 . . ?
C7C C6D H6D1 110.5 . . ?
C5D C6D H6D2 110.5 . . ?
C7C C6D H6D2 110.5 . . ?
H6D1 C6D H6D2 108.7 . . ?
C10C C9C N1C 119.2(9) . . ?
C10C C9C H9C1 107.5 . . ?
N1C C9C H9C1 107.5 . . ?
C10C C9C H9C2 107.5 . . ?
N1C C9C H9C2 107.5 . . ?
H9C1 C9C H9C2 107.0 . . ?
C9C C10C C11C 115.7(12) . . ?
C9C C10C H30A 108.4 . . ?
C11C C10C H30A 108.4 . . ?
C9C C10C H30B 108.4 . . ?
C11C C10C H30B 108.4 . . ?
H30A C10C H30B 107.4 . . ?
C10C C11C C12C 111.6(8) . . ?
C10C C11C H31A 109.3 . . ?
C12C C11C H31A 109.3 . . ?
C10C C11C H31B 109.3 . . ?
C12C C11C H31B 109.3 . . ?
H31A C11C H31B 108.0 . . ?
C11C C12C H32A 109.5 . . ?
C11C C12C H32B 109.5 . . ?
H32A C12C H32B 109.5 . . ?
C11C C12C H32C 109.5 . . ?
H32A C12C H32C 109.5 . . ?
H32B C12C H32C 109.5 . . ?
N1C C9D C10D 107.6(10) . . ?
N1C C9D H9D1 110.2 . . ?
C10D C9D H9D1 110.2 . . ?
N1C C9D H9D2 110.2 . . ?
C10D C9D H9D2 110.2 . . ?
H9D1 C9D H9D2 108.5 . . ?
C11D C10D C9D 108.1(15) . . ?
C11D C10D H10C 110.1 . . ?
C9D C10D H10C 110.1 . . ?
C11D C10D H10D 110.1 . . ?
C9D C10D H10D 110.1 . . ?
H10C C10D H10D 108.4 . . ?
C12D C11D C10D 113(2) . . ?
C12D C11D H31C 108.9 . . ?
C10D C11D H31C 108.9 . . ?
C12D C11D H31D 108.9 . . ?
C10D C11D H31D 108.9 . . ?
H31C C11D H31D 107.7 . . ?
C11D C12D H32D 109.5 . . ?
C11D C12D H32E 109.5 . . ?
H32D C12D H32E 109.5 . . ?
C11D C12D H32F 109.5 . . ?
H32D C12D H32F 109.5 . . ?
H32E C12D H32F 109.5 . . ?
N1C C13C C14D 110.7(10) . . ?
N1C C13C H33A 109.5 . . ?
C14D C13C H33A 109.5 . . ?
N1C C13C H33B 109.5 . . ?
C14D C13C H33B 109.5 . . ?
H33A C13C H33B 108.1 . . ?
C13C C14D C15C 114(2) . . ?
C13C C14D H34C 108.5 . . ?
C15C C14D H34C 109.8 . . ?
C13C C14D H34D 108.4 . . ?
C15C C14D H34D 108.0 . . ?
H34C C14D H34D 107.5 . . ?
C16C C15C C14D 95(2) . . ?
C16C C15C H35A 111.5 . . ?
C14D C15C H35A 112.0 . . ?
C16C C15C H35B 113.3 . . ?
C14D C15C H35B 114.2 . . ?
H35A C15C H35B 110.3 . . ?
C15C C16C H36A 110.6 . . ?
C15C C16C H36B 109.5 . . ?
H36A C16C H36B 109.5 . . ?
C15C C16C H36C 108.3 . . ?
H36A C16C H36C 109.5 . . ?
H36B C16C H36C 109.5 . . ?
C14C C13D N1C 116.8(9) . . ?
C14C C13D H33C 108.1 . . ?
N1C C13D H33C 108.1 . . ?
C14C C13D H33D 108.1 . . ?
N1C C13D H33D 108.1 . . ?
H33C C13D H33D 107.3 . . ?
C15D C14C C13D 111.5(19) . . ?
C15D C14C H34A 108.9 . . ?
C13D C14C H34A 109.3 . . ?
C15D C14C H34B 109.9 . . ?
C13D C14C H34B 109.2 . . ?
H34A C14C H34B 107.9 . . ?
C14C C15D C16D 141(5) . . ?
C14C C15D H35C 100.9 . . ?
C16D C15D H35C 101.8 . . ?
C14C C15D H35D 101.7 . . ?
C16D C15D H35D 102.5 . . ?
H35C C15D H35D 104.5 . . ?
C15D C16D H16D 108.0 . . ?
C15D C16D H16E 109.1 . . ?
H16D C16D H16E 109.5 . . ?
C15D C16D H16F 111.2 . . ?
H16D C16D H16F 109.5 . . ?
H16E C16D H16F 109.5 . . ?
C8C C7C C6C 131.7(8) . . ?
C8C C7C C6D 92.6(8) . . ?
C6C C7C C6D 41.8(6) . . ?
C8C C7C H7C1 104.3 . . ?
C6C C7C H7C1 104.3 . . ?
C6D C7C H7C1 137.9 . . ?
C8C C7C H7C2 104.3 . . ?
C6C C7C H7C2 104.3 . . ?
C6D C7C H7C2 107.0 . . ?
H7C1 C7C H7C2 105.6 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C11A C12A H12D 109.4 . . ?
C11A C12A H12E 109.4 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.6 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O11 Fe1 O12 91.39(11) . . ?
O11 Fe1 O22 96.63(11) . . ?
O12 Fe1 O22 79.72(11) . . ?
O11 Fe1 O23 92.43(11) . . ?
O12 Fe1 O23 93.47(11) . . ?
O22 Fe1 O23 168.76(11) . . ?
O11 Fe1 O21 80.01(11) . . ?
O12 Fe1 O21 167.51(11) . . ?
O22 Fe1 O21 92.21(11) . . ?
O23 Fe1 O21 95.91(11) . . ?
O11 Fe1 O13 165.89(11) . . ?
O12 Fe1 O13 100.57(11) . . ?
O22 Fe1 O13 92.88(11) . . ?
O23 Fe1 O13 79.49(11) . . ?
O21 Fe1 O13 89.26(11) . . ?
C11 O11 Fe1 115.8(2) . . ?
C21 O21 Fe1 114.9(2) . . ?
C22 O22 Fe1 115.1(2) . . ?
C13 O13 Fe1 115.6(3) . . ?
C23 O23 Fe1 115.4(3) . . ?
C12 O12 Fe1 115.1(2) . . ?
C5A N1A C13A 111.3(3) . . ?
C5A N1A C1A 110.6(3) . . ?
C13A N1A C1A 106.4(3) . . ?
C5A N1A C9A 106.3(3) . . ?
C13A N1A C9A 111.4(3) . . ?
C1A N1A C9A 110.8(3) . . ?
C71 C61 C11 121.8(7) . . ?
C71 C61 C51 116.7(6) . . ?
C11 C61 C51 121.5(4) . . ?
C71 C61 Cl61 4.6(6) . . ?
C11 C61 Cl61 117.2(3) . . ?
C51 C61 Cl61 121.2(3) . . ?
C82 C32 C22 122.2(8) . . ?
C82 C32 C42 116.2(7) . . ?
C22 C32 C42 121.5(4) . . ?
C82 C32 Cl32 4.6(7) . . ?
C22 C32 Cl32 118.7(3) . . ?
C42 C32 Cl32 119.8(3) . . ?
O21 C21 C31 125.8(4) . . ?
O21 C21 C11 114.8(3) . . ?
C31 C21 C11 119.4(4) . . ?
C2A C1A N1A 116.6(3) . . ?
C2A C1A H1A1 108.1 . . ?
N1A C1A H1A1 108.1 . . ?
C2A C1A H1A2 108.1 . . ?
N1A C1A H1A2 108.1 . . ?
H1A1 C1A H1A2 107.3 . . ?
O23 C23 C33 125.5(4) . . ?
O23 C23 C13 114.6(3) . . ?
C33 C23 C13 119.9(4) . . ?
O12 C12 C62 124.7(4) . . ?
O12 C12 C22 114.5(3) . . ?
C62 C12 C22 120.8(4) . . ?
C72 C62 C12 123.0(8) . . ?
C72 C62 C52 115.5(7) . . ?
C12 C62 C52 121.2(4) . . ?
C72 C62 Cl62 10.2(7) . . ?
C12 C62 Cl62 118.8(3) . . ?
C52 C62 Cl62 119.8(3) . . ?
C7A C6A C5A 110.6(4) . . ?
C7A C6A H6A1 109.5 . . ?
C5A C6A H6A1 109.5 . . ?
C7A C6A H6A2 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
O41 C41 C31 124.0(5) . . ?
O41 C41 C51 118.4(4) . . ?
C31 C41 C51 117.6(4) . . ?
O13 C13 C63 126.2(4) . . ?
O13 C13 C23 114.4(3) . . ?
C63 C13 C23 119.4(4) . . ?
O22 C22 C32 125.3(4) . . ?
O22 C22 C12 114.6(3) . . ?
C32 C22 C12 120.1(4) . . ?
C13C N1C C9D 71.5(6) . . ?
C13C N1C C1D 145.9(8) . . ?
C9D N1C C1D 121.2(8) . . ?
C13C N1C C5C 118.8(7) . . ?
C9D N1C C5C 141.7(7) . . ?
C1D N1C C5C 72.6(9) . . ?
C13C N1C C1C 115.2(7) . . ?
C9D N1C C1C 99.7(7) . . ?
C1D N1C C1C 36.1(5) . . ?
C5C N1C C1C 106.5(9) . . ?
C13C N1C C5D 92.4(8) . . ?
C9D N1C C5D 112.1(8) . . ?
C1D N1C C5D 108.5(11) . . ?
C5C N1C C5D 36.9(5) . . ?
C1C N1C C5D 143.4(10) . . ?
C13C N1C C9C 105.6(6) . . ?
C9D N1C C9C 40.9(5) . . ?
C1D N1C C9C 101.5(6) . . ?
C5C N1C C9C 104.5(6) . . ?
C1C N1C C9C 104.7(5) . . ?
C5D N1C C9C 89.1(6) . . ?
C13C N1C C13D 42.0(5) . . ?
C9D N1C C13D 104.7(7) . . ?
C1D N1C C13D 105.5(8) . . ?
C5C N1C C13D 104.8(6) . . ?
C1C N1C C13D 85.1(7) . . ?
C5D N1C C13D 103.1(7) . . ?
C9C N1C C13D 144.8(6) . . ?
O11 C11 C61 125.1(4) . . ?
O11 C11 C21 114.4(3) . . ?
C61 C11 C21 120.5(4) . . ?
C81 C31 C21 121.3(7) . . ?
C81 C31 C41 115.9(7) . . ?
C21 C31 C41 122.7(4) . . ?
C81 C31 Cl31 5.2(6) . . ?
C21 C31 Cl31 116.8(4) . . ?
C41 C31 Cl31 120.5(4) . . ?
O42 C42 C32 122.8(4) . . ?
O42 C42 C52 119.0(4) . . ?
C32 C42 C52 118.2(4) . . ?
C2A C3A C4A 113.0(4) . . ?
C2A C3A H3A1 109.0 . . ?
C4A C3A H3A1 109.0 . . ?
C2A C3A H3A2 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
C83 C63 C13 124.5(9) . . ?
C83 C63 C53 112.6(10) . . ?
C13 C63 C53 122.9(5) . . ?
C83 C63 Cl33 8.4(10) . . ?
C13 C63 Cl33 116.4(5) . . ?
C53 C63 Cl33 120.6(4) . . ?
O43 C43 C33 123.7(5) . . ?
O43 C43 C53 118.6(5) . . ?
C33 C43 C53 117.7(4) . . ?
C13A C14A C15A 110.5(4) . . ?
C13A C14A H14C 109.5 . . ?
C15A C14A H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C15A C14A H14D 109.5 . . ?
H14C C14A H14D 108.1 . . ?
C14A C13A N1A 115.2(3) . . ?
C14A C13A H13A 108.5 . . ?
N1A C13A H13A 108.5 . . ?
C14A C13A H13B 108.5 . . ?
N1A C13A H13B 108.5 . . ?
H13A C13A H13B 107.5 . . ?
C16A C15A C14A 114.3(4) . . ?
C16A C15A H15A 108.7 . . ?
C14A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C3A C2A C1A 111.3(3) . . ?
C3A C2A H2A1 109.4 . . ?
C1A C2A H2A1 109.4 . . ?
C3A C2A H2A2 109.4 . . ?
C1A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
N1A C5A C6A 116.9(3) . . ?
N1A C5A H5A1 108.1 . . ?
C6A C5A H5A1 108.1 . . ?
N1A C5A H5A2 108.1 . . ?
C6A C5A H5A2 108.1 . . ?
H5A1 C5A H5A2 107.3 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C73 C33 C23 126.3(7) . . ?
C73 C33 C43 110.9(8) . . ?
C23 C33 C43 122.6(5) . . ?
C73 C33 Cl63 11.9(7) . . ?
C23 C33 Cl63 116.1(4) . . ?
C43 C33 Cl63 121.3(4) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O52 C52 C62 123.7(5) . . ?
O52 C52 C42 118.2(4) . . ?
C62 C52 C42 118.1(4) . . ?
O51 C51 C61 123.2(5) . . ?
O51 C51 C41 118.7(4) . . ?
C61 C51 C41 118.1(4) . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C10A C9A N1A 115.5(4) . . ?
C10A C9A H9A1 108.4 . . ?
N1A C9A H9A1 108.4 . . ?
C10A C9A H9A2 108.4 . . ?
N1A C9A H9A2 108.4 . . ?
H9A1 C9A H9A2 107.5 . . ?
O53 C53 C63 124.8(6) . . ?
O53 C53 C43 117.7(5) . . ?
C63 C53 C43 117.5(4) . . ?
C9A C10A C11A 121.8(6) . . ?
C9A C10A H10A 106.9 . . ?
C11A C10A H10A 106.9 . . ?
C9A C10A H10B 106.9 . . ?
C11A C10A H10B 106.9 . . ?
H10A C10A H10B 106.7 . . ?
C8A C7A C6A 113.9(4) . . ?
C8A C7A H7A1 108.8 . . ?
C6A C7A H7A1 108.8 . . ?
C8A C7A H7A2 108.8 . . ?
C6A C7A H7A2 108.8 . . ?
H7A1 C7A H7A2 107.7 . . ?
C12A C11A C10A 100.2(9) . . ?
C12A C11A H11C 111.8 . . ?
C10A C11A H11C 111.8 . . ?
C12A C11A H11D 111.7 . . ?
C10A C11A H11D 111.7 . . ?
H11C C11A H11D 109.5 . . ?
C4C C3C C2C 101.5(9) . . ?
C4C C3C C2D 140.6(10) . . ?
C2C C3C C2D 41.7(6) . . ?
C4C C3C H3C1 111.5 . . ?
C2C C3C H3C1 111.5 . . ?
C2D C3C H3C1 80.3 . . ?
C4C C3C H3C2 111.5 . . ?
C2C C3C H3C2 111.5 . . ?
C2D C3C H3C2 98.4 . . ?
H3C1 C3C H3C2 109.3 . . ?
C1B N1B C5B 111.0(3) . . ?
C1B N1B C9B 106.5(3) . . ?
C5B N1B C9B 111.1(3) . . ?
C1B N1B C13B 111.4(3) . . ?
C5B N1B C13B 106.4(3) . . ?
C9B N1B C13B 110.6(3) . . ?
N1B C1B C2B 116.2(3) . . ?
N1B C1B H1B1 108.2 . . ?
C2B C1B H1B1 108.2 . . ?
N1B C1B H1B2 108.2 . . ?
C2B C1B H1B2 108.2 . . ?
H1B1 C1B H1B2 107.4 . . ?
C10B C9B N1B 115.5(3) . . ?
C10B C9B H9B1 108.4 . . ?
N1B C9B H9B1 108.4 . . ?
C10B C9B H9B2 108.4 . . ?
N1B C9B H9B2 108.4 . . ?
H9B1 C9B H9B2 107.5 . . ?
C6B C5B N1B 114.6(3) . . ?
C6B C5B H5B1 108.6 . . ?
N1B C5B H5B1 108.6 . . ?
C6B C5B H5B2 108.6 . . ?
N1B C5B H5B2 108.6 . . ?
H5B1 C5B H5B2 107.6 . . ?
C14B C13B N1B 115.4(3) . . ?
C14B C13B H13E 108.4 . . ?
N1B C13B H13E 108.4 . . ?
C14B C13B H13F 108.4 . . ?
N1B C13B H13F 108.4 . . ?
H13E C13B H13F 107.5 . . ?
C8B C7B C6B 111.3(4) . . ?
C8B C7B H7B1 109.4 . . ?
C6B C7B H7B1 109.4 . . ?
C8B C7B H7B2 109.4 . . ?
C6B C7B H7B2 109.4 . . ?
H7B1 C7B H7B2 108.0 . . ?
C10B C11B C12B 111.5(4) . . ?
C10B C11B H11E 109.3 . . ?
C12B C11B H11E 109.3 . . ?
C10B C11B H11F 109.3 . . ?
C12B C11B H11F 109.3 . . ?
H11E C11B H11F 108.0 . . ?
C9B C10B C11B 111.8(3) . . ?
C9B C10B H10E 109.3 . . ?
C11B C10B H10E 109.3 . . ?
C9B C10B H10F 109.3 . . ?
C11B C10B H10F 109.3 . . ?
H10E C10B H10F 107.9 . . ?
C5B C6B C7B 111.1(3) . . ?
C5B C6B H6B1 109.4 . . ?
C7B C6B H6B1 109.4 . . ?
C5B C6B H6B2 109.4 . . ?
C7B C6B H6B2 109.4 . . ?
H6B1 C6B H6B2 108.0 . . ?
C15B C14B C13B 111.7(4) . . ?
C15B C14B H14E 109.3 . . ?
C13B C14B H14E 109.3 . . ?
C15B C14B H14F 109.3 . . ?
C13B C14B H14F 109.3 . . ?
H14E C14B H14F 107.9 . . ?
C14B C15B C16B 112.2(4) . . ?
C14B C15B H15E 109.2 . . ?
C16B C15B H15E 109.2 . . ?
C14B C15B H15F 109.2 . . ?
C16B C15B H15F 109.2 . . ?
H15E C15B H15F 107.9 . . ?
C11B C12B H12G 109.5 . . ?
C11B C12B H12H 109.5 . . ?
H12G C12B H12H 109.5 . . ?
C11B C12B H12I 109.5 . . ?
H12G C12B H12I 109.5 . . ?
H12H C12B H12I 109.5 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C2B C3B C4B 113.3(4) . . ?
C2B C3B H3B1 108.9 . . ?
C4B C3B H3B1 108.9 . . ?
C2B C3B H3B2 108.9 . . ?
C4B C3B H3B2 108.9 . . ?
H3B1 C3B H3B2 107.7 . . ?
C3B C2B C1B 110.3(4) . . ?
C3B C2B H2B1 109.6 . . ?
C1B C2B H2B1 109.6 . . ?
C3B C2B H2B2 109.6 . . ?
C1B C2B H2B2 109.6 . . ?
H2B1 C2B H2B2 108.1 . . ?
C15B C16B H16G 109.5 . . ?
C15B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C15B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C3C C4C H4C1 109.5 . . ?
C3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_Compound
_database_code_depnum_ccdc_archive 'CCDC 1052895'
_audit_update_record             
;
2015-03-09 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C93 H60 Cl3 Cr N3 O13 P3'
_chemical_formula_sum            'C93 H60 Cl3 Cr N3 O13 P3'
_chemical_formula_weight         1678.70

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'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   13.202(2)
_cell_length_b                   18.819(5)
_cell_length_c                   32.627(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.914(14)
_cell_angle_gamma                90.00
_cell_volume                     8101(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24694
_cell_measurement_theta_min      1.25
_cell_measurement_theta_max      26.50

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3452
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65569
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         26.50
_reflns_number_total             16329
_reflns_number_gt                11647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0762P)²+18.0745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16329
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1784
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.025

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.4984(6) 0.9077(3) 0.12706(15) 0.0308(13) Uani 0.777(7) 1 d P . .
C21 C 0.6119(6) 0.9136(3) 0.13361(15) 0.0306(13) Uani 0.777(7) 1 d P A .
C31 C 0.6593(5) 0.9797(3) 0.14497(16) 0.0384(14) Uani 0.777(7) 1 d P . .
C41 C 0.5956(6) 1.0416(3) 0.14609(19) 0.055(2) Uani 0.777(7) 1 d P A .
C51 C 0.4797(8) 1.0367(4) 0.1347(3) 0.055(3) Uani 0.777(7) 1 d P . .
C61 C 0.4352(5) 0.9650(3) 0.12944(17) 0.0492(18) Uani 0.777(7) 1 d P A .
O41 O 0.6306(5) 1.1002(2) 0.15541(17) 0.079(2) Uani 0.777(7) 1 d P . .
O51 O 0.4324(6) 1.0913(3) 0.1312(2) 0.103(3) Uani 0.777(7) 1 d P A .
O51' O 0.3371(15) 1.0645(8) 0.1265(5) 0.064(6) Uani 0.223(7) 1 d P A 2
C31' C 0.6029(15) 0.9828(9) 0.1393(5) 0.023(4) Uiso 0.223(7) 1 d P A 2
C51' C 0.398(2) 1.0153(13) 0.1290(7) 0.054(6) Uiso 0.223(7) 1 d P A 2
C61' C 0.354(3) 0.9604(12) 0.1284(7) 0.043(7) Uiso 0.223(7) 1 d P A 2
O41' O 0.529(2) 1.1008(7) 0.1487(5) 0.069(7) Uani 0.223(7) 1 d P A 2
C21' C 0.565(2) 0.9165(10) 0.1276(6) 0.020(4) Uiso 0.223(7) 1 d P A 2
C11' C 0.4529(19) 0.8922(14) 0.1198(7) 0.038(6) Uiso 0.223(7) 1 d P A 2
C41' C 0.517(2) 1.0343(17) 0.1413(9) 0.032(7) Uiso 0.223(7) 1 d P A 2
Cl1 Cl 0.5999(3) 0.79395(19) -0.03600(11) 0.0325(9) Uani 0.447(9) 1 d P B 1
N72 N 0.9469(9) 0.6338(6) 0.1162(4) 0.058(3) Uani 0.447(9) 1 d P B 1
C72 C 0.896(3) 0.667(2) 0.0945(14) 0.12(2) Uani 0.447(9) 1 d P B 1
C73 C 0.5090(18) 0.7279(12) 0.2586(6) 0.042(5) Uiso 0.447(9) 1 d P B 1
N73 N 0.5372(9) 0.7663(6) 0.2858(4) 0.057(3) Uani 0.447(9) 1 d P B 1
Cl2 Cl 0.3752(7) 0.5460(5) 0.1125(2) 0.0448(17) Uani 0.447(9) 1 d P B 1
Cl1' Cl 0.9105(4) 0.6531(4) 0.09829(19) 0.0519(13) Uani 0.553(9) 1 d P B 2
N72' N 0.5645(10) 0.8144(7) -0.0443(3) 0.057(3) Uani 0.553(9) 1 d P B 2
C72' C 0.6177(9) 0.7893(7) -0.0261(4) 0.030(3) Uiso 0.553(9) 1 d P B 2
Cl2' Cl 0.5096(3) 0.7398(2) 0.26676(13) 0.0550(13) Uani 0.553(9) 1 d P B 2
N73' N 0.3653(6) 0.5120(6) 0.0969(3) 0.050(2) Uani 0.553(9) 1 d P B 2
C73' C 0.392(2) 0.5456(17) 0.1236(7) 0.038(5) Uani 0.553(9) 1 d P B 2
O1W O 0.4093(5) 0.4385(3) 0.2894(2) 0.151(3) Uani 1 1 d . . .
C1A1 C 0.3506(3) 0.2080(2) 0.29509(12) 0.0418(10) Uani 1 1 d . . .
C1A2 C 0.4390(3) 0.0979(2) 0.24517(11) 0.0364(9) Uani 1 1 d . . .
C1A3 C 0.3716(3) 0.2347(2) 0.20686(12) 0.0379(9) Uani 1 1 d . . .
C1A4 C 0.5494(3) 0.2315(2) 0.26018(11) 0.0338(8) Uani 1 1 d . . .
C2A1 C 0.2793(3) 0.2624(3) 0.29531(16) 0.0527(12) Uani 1 1 d . . .
H2A1 H 0.2665 0.2896 0.2719 0.063 Uiso 1 1 calc R . .
C2A2 C 0.5342(3) 0.0659(2) 0.24453(12) 0.0407(10) Uani 1 1 d . . .
H2A2 H 0.5925 0.0936 0.2465 0.049 Uiso 1 1 calc R . .
C2A3 C 0.3241(3) 0.1964(2) 0.17572(12) 0.0431(10) Uani 1 1 d . . .
H2A3 H 0.3178 0.1473 0.1779 0.052 Uiso 1 1 calc R . .
C2A4 C 0.5804(3) 0.2581(2) 0.29836(12) 0.0416(10) Uani 1 1 d . . .
H2A4 H 0.5379 0.2545 0.3204 0.050 Uiso 1 1 calc R . .
C3A1 C 0.2272(4) 0.2759(3) 0.33103(18) 0.0659(15) Uani 1 1 d . . .
H3A1 H 0.1789 0.3119 0.3312 0.079 Uiso 1 1 calc R . .
C3A2 C 0.5420(4) -0.0076(3) 0.24086(13) 0.0498(11) Uani 1 1 d . . .
H3A2 H 0.6055 -0.0290 0.2404 0.060 Uiso 1 1 calc R . .
C3A3 C 0.2860(4) 0.2314(3) 0.14114(14) 0.0518(12) Uani 1 1 d . . .
H3A3 H 0.2553 0.2058 0.1198 0.062 Uiso 1 1 calc R . .
C3A4 C 0.6743(3) 0.2897(2) 0.30353(14) 0.0454(10) Uani 1 1 d . . .
H3A4 H 0.6954 0.3070 0.3291 0.054 Uiso 1 1 calc R . .
C4A1 C 0.2459(4) 0.2375(3) 0.36526(18) 0.0616(13) Uiso 1 1 d . . .
H4A1 H 0.2115 0.2479 0.3889 0.074 Uiso 1 1 calc R . .
C4A2 C 0.4558(4) -0.0488(3) 0.23787(14) 0.0555(12) Uani 1 1 d . . .
H4A2 H 0.4613 -0.0978 0.2353 0.067 Uiso 1 1 calc R . .
C4A3 C 0.2935(4) 0.3036(3) 0.13851(14) 0.0582(13) Uani 1 1 d . . .
H4A3 H 0.2675 0.3266 0.1152 0.070 Uiso 1 1 calc R . .
C4A4 C 0.7366(3) 0.2956(2) 0.27061(14) 0.0432(10) Uani 1 1 d . . .
H4A4 H 0.7990 0.3182 0.2740 0.052 Uiso 1 1 calc R . .
C5A1 C 0.3150(4) 0.1831(3) 0.36566(14) 0.0650(16) Uani 1 1 d . . .
H5A1 H 0.3264 0.1565 0.3894 0.078 Uiso 1 1 calc R . .
C5A2 C 0.3618(4) -0.0177(3) 0.23865(14) 0.0537(12) Uani 1 1 d . . .
H5A2 H 0.3040 -0.0459 0.2367 0.064 Uiso 1 1 calc R . .
C5A3 C 0.3388(4) 0.3436(3) 0.16970(15) 0.0586(13) Uani 1 1 d . . .
H5A3 H 0.3427 0.3928 0.1676 0.070 Uiso 1 1 calc R . .
C5A4 C 0.7074(3) 0.2681(2) 0.23262(13) 0.0443(10) Uani 1 1 d . . .
H5A4 H 0.7510 0.2711 0.2109 0.053 Uiso 1 1 calc R . .
C6A1 C 0.3686(3) 0.1675(3) 0.33035(13) 0.0500(11) Uani 1 1 d . . .
H6A1 H 0.4155 0.1306 0.3305 0.060 Uiso 1 1 calc R . .
C6A2 C 0.3522(3) 0.0555(2) 0.24232(13) 0.0453(10) Uani 1 1 d . . .
H6A2 H 0.2882 0.0761 0.2429 0.054 Uiso 1 1 calc R . .
C6A3 C 0.3783(4) 0.3090(2) 0.20407(14) 0.0484(11) Uani 1 1 d . . .
H6A3 H 0.4092 0.3349 0.2253 0.058 Uiso 1 1 calc R . .
C6A4 C 0.6134(3) 0.2363(2) 0.22705(12) 0.0416(10) Uani 1 1 d . . .
H6A4 H 0.5931 0.2184 0.2015 0.050 Uiso 1 1 calc R . .
C12 C 0.6626(3) 0.75507(18) 0.04288(11) 0.0286(8) Uani 1 1 d . . .
C13 C 0.4706(3) 0.65630(19) 0.14989(11) 0.0294(8) Uani 1 1 d . . .
C22 C 0.7334(3) 0.72005(18) 0.07405(11) 0.0289(8) Uani 1 1 d . A .
C23 C 0.5057(3) 0.70116(19) 0.18611(11) 0.0290(8) Uani 1 1 d . A .
C32 C 0.8243(3) 0.6926(2) 0.06175(12) 0.0316(8) Uani 1 1 d . . .
C33 C 0.4783(3) 0.6834(2) 0.22539(11) 0.0335(8) Uani 1 1 d . . .
C42 C 0.8521(3) 0.6929(2) 0.01995(12) 0.0330(8) Uani 1 1 d . B .
C43 C 0.4236(3) 0.6195(2) 0.23329(12) 0.0364(9) Uani 1 1 d . B .
C52 C 0.7783(3) 0.7276(2) -0.01223(11) 0.0354(9) Uani 1 1 d . . .
C53 C 0.3943(3) 0.5707(2) 0.19641(13) 0.0361(9) Uani 1 1 d . . .
C62 C 0.6859(3) 0.75751(19) 0.00212(11) 0.0307(8) Uani 1 1 d . B .
C63 C 0.4200(3) 0.5939(2) 0.15596(12) 0.0322(8) Uani 1 1 d . B .
Cr1 Cr 0.57355(5) 0.77149(3) 0.117681(19) 0.03109(16) Uani 1 1 d . . .
O11 O 0.4619(2) 0.84052(18) 0.11889(9) 0.0504(8) Uani 1 1 d . A .
O12 O 0.58138(19) 0.78075(13) 0.05779(8) 0.0328(6) Uani 1 1 d . A .
O13 O 0.49211(19) 0.68305(14) 0.11482(8) 0.0339(6) Uani 1 1 d . A .
O21 O 0.6551(2) 0.85750(14) 0.12815(9) 0.0442(7) Uani 1 1 d . A .
O22 O 0.70118(19) 0.71853(13) 0.11081(8) 0.0327(6) Uani 1 1 d . A .
O23 O 0.5594(2) 0.75517(13) 0.17696(8) 0.0341(6) Uani 1 1 d . A .
O42 O 0.9309(2) 0.66697(16) 0.00727(9) 0.0435(7) Uani 1 1 d . . .
O43 O 0.3978(2) 0.60023(18) 0.26737(9) 0.0532(8) Uani 1 1 d . . .
O52 O 0.8020(3) 0.72671(19) -0.04813(9) 0.0555(8) Uani 1 1 d . B .
O53 O 0.3489(3) 0.51574(16) 0.20357(10) 0.0545(8) Uani 1 1 d . B .
P1A P 0.42647(8) 0.19236(6) 0.25145(3) 0.0350(2) Uani 1 1 d . . .
C1C1 C 0.7082(3) 0.3733(2) 0.11100(12) 0.0387(9) Uani 1 1 d . . .
C1C2 C 0.9016(3) 0.45062(19) 0.11644(11) 0.0294(8) Uani 1 1 d . . .
C1C3 C 0.7209(3) 0.51263(19) 0.07289(11) 0.0297(8) Uani 1 1 d . . .
C1C4 C 0.7257(3) 0.4981(2) 0.16306(11) 0.0307(8) Uani 1 1 d . . .
C2C1 C 0.7610(4) 0.3123(2) 0.12133(13) 0.0474(11) Uani 1 1 d . . .
H2C1 H 0.8298 0.3140 0.1284 0.057 Uiso 1 1 calc R . .
C2C2 C 0.9486(3) 0.4128(2) 0.08525(12) 0.0371(9) Uani 1 1 d . . .
H2C2 H 0.9094 0.3905 0.0648 0.045 Uiso 1 1 calc R . .
C2C3 C 0.7723(3) 0.5133(2) 0.03630(11) 0.0346(9) Uani 1 1 d . . .
H2C3 H 0.8364 0.4930 0.0350 0.042 Uiso 1 1 calc R . .
C2C4 C 0.7373(3) 0.5707(2) 0.17032(12) 0.0337(8) Uani 1 1 d . . .
H2C4 H 0.7630 0.6000 0.1502 0.040 Uiso 1 1 calc R . .
C3C1 C 0.7076(5) 0.2469(2) 0.12095(14) 0.0598(14) Uani 1 1 d . . .
H3C1 H 0.7416 0.2049 0.1276 0.072 Uiso 1 1 calc R . .
C3C2 C 1.0522(3) 0.4088(2) 0.08485(13) 0.0440(10) Uani 1 1 d . . .
H3C2 H 1.0831 0.3839 0.0641 0.053 Uiso 1 1 calc R . .
C3C3 C 0.7268(3) 0.5446(2) 0.00151(12) 0.0413(10) Uani 1 1 d . . .
H3C3 H 0.7598 0.5441 -0.0232 0.050 Uiso 1 1 calc R . .
C3C4 C 0.7105(3) 0.5990(2) 0.20758(12) 0.0371(9) Uani 1 1 d . . .
H3C4 H 0.7186 0.6474 0.2125 0.045 Uiso 1 1 calc R . .
C4C1 C 0.6055(5) 0.2454(3) 0.11078(14) 0.0605(14) Uani 1 1 d . . .
H4C1 H 0.5711 0.2022 0.1109 0.073 Uiso 1 1 calc R . .
C4C2 C 1.1108(3) 0.4414(2) 0.11501(15) 0.0487(11) Uani 1 1 d . . .
H4C2 H 1.1811 0.4394 0.1141 0.058 Uiso 1 1 calc R . .
C4C3 C 0.6330(3) 0.5762(2) 0.00386(14) 0.0453(11) Uani 1 1 d . . .
H4C3 H 0.6023 0.5960 -0.0195 0.054 Uiso 1 1 calc R . .
C4C4 C 0.6716(3) 0.5555(2) 0.23754(12) 0.0421(10) Uani 1 1 d . . .
H4C4 H 0.6541 0.5747 0.2626 0.051 Uiso 1 1 calc R . .
C5C1 C 0.5539(5) 0.3059(3) 0.10064(16) 0.0658(15) Uani 1 1 d . . .
H5C1 H 0.4849 0.3040 0.0940 0.079 Uiso 1 1 calc R . .
C5C2 C 1.0657(3) 0.4771(2) 0.14658(14) 0.0475(11) Uani 1 1 d . . .
H5C2 H 1.1057 0.4978 0.1673 0.057 Uiso 1 1 calc R . .
C5C3 C 0.5838(3) 0.5789(2) 0.04075(14) 0.0447(10) Uani 1 1 d . . .
H5C3 H 0.5216 0.6017 0.0423 0.054 Uiso 1 1 calc R . .
C5C4 C 0.6589(4) 0.4840(2) 0.23028(13) 0.0493(11) Uani 1 1 d . . .
H5C4 H 0.6323 0.4550 0.2504 0.059 Uiso 1 1 calc R . .
C6C1 C 0.6046(4) 0.3702(3) 0.10029(14) 0.0520(12) Uani 1 1 d . . .
H6C1 H 0.5699 0.4116 0.0929 0.062 Uiso 1 1 calc R . .
C6C2 C 0.9613(3) 0.4821(2) 0.14752(12) 0.0386(9) Uani 1 1 d . . .
H6C2 H 0.9311 0.5064 0.1687 0.046 Uiso 1 1 calc R . .
C6C3 C 0.6282(3) 0.5471(2) 0.07529(13) 0.0385(9) Uani 1 1 d . . .
H6C3 H 0.5958 0.5489 0.1001 0.046 Uiso 1 1 calc R . .
C6C4 C 0.6858(3) 0.4549(2) 0.19293(12) 0.0414(10) Uani 1 1 d . . .
H6C4 H 0.6770 0.4065 0.1880 0.050 Uiso 1 1 calc R . .
P1C P 0.76623(7) 0.45949(5) 0.11587(3) 0.0287(2) Uani 1 1 d . . .
C1B1 C 0.7728(3) 0.0711(2) 0.00851(12) 0.0362(9) Uani 1 1 d . . .
C1B2 C 0.9239(3) 0.1466(2) 0.05943(12) 0.0392(9) Uani 1 1 d . . .
C1B3 C 0.9526(3) 0.1366(2) -0.02913(13) 0.0409(10) Uani 1 1 d . . .
C1B4 C 0.7903(3) 0.2253(2) -0.00065(11) 0.0340(8) Uani 1 1 d . . .
C2B1 C 0.7713(4) 0.0229(2) -0.02378(14) 0.0468(11) Uani 1 1 d . . .
H2B1 H 0.8193 0.0259 -0.0439 0.056 Uiso 1 1 calc R . .
C2B2 C 0.9411(4) 0.0830(3) 0.08053(17) 0.0692(17) Uani 1 1 d . . .
H2B2 H 0.9163 0.0404 0.0699 0.083 Uiso 1 1 calc R . .
C2B3 C 0.9221(4) 0.1494(3) -0.06976(16) 0.0668(15) Uani 1 1 d . . .
H2B3 H 0.8554 0.1616 -0.0765 0.080 Uiso 1 1 calc R . .
C2B4 C 0.6853(3) 0.2287(2) -0.00009(14) 0.0459(10) Uani 1 1 d . . .
H2B4 H 0.6480 0.1883 0.0059 0.055 Uiso 1 1 calc R . .
C3B1 C 0.6973(4) -0.0303(2) -0.02578(15) 0.0548(12) Uani 1 1 d . . .
H3B1 H 0.6956 -0.0625 -0.0474 0.066 Uiso 1 1 calc R . .
C3B2 C 0.9956(4) 0.0841(3) 0.11743(18) 0.082(2) Uani 1 1 d . . .
H3B2 H 1.0070 0.0419 0.1317 0.098 Uiso 1 1 calc R . .
C3B3 C 0.9928(5) 0.1436(4) -0.10002(18) 0.084(2) Uani 1 1 d . . .
H3B3 H 0.9732 0.1508 -0.1274 0.101 Uiso 1 1 calc R . .
C3B4 C 0.6361(3) 0.2923(3) -0.00853(17) 0.0581(13) Uani 1 1 d . . .
H3B4 H 0.5659 0.2946 -0.0078 0.070 Uiso 1 1 calc R . .
C4B1 C 0.6265(3) -0.0348(2) 0.00448(14) 0.0471(11) Uani 1 1 d . . .
H4B1 H 0.5769 -0.0698 0.0030 0.057 Uiso 1 1 calc R . .
C4B2 C 1.0326(4) 0.1463(3) 0.13312(15) 0.0640(15) Uani 1 1 d . . .
H4B2 H 1.0682 0.1464 0.1582 0.077 Uiso 1 1 calc R . .
C4B3 C 1.0917(5) 0.1273(3) -0.0897(2) 0.0752(18) Uani 1 1 d . . .
H4B3 H 1.1392 0.1249 -0.1100 0.090 Uiso 1 1 calc R . .
C4B4 C 0.6905(3) 0.3522(2) -0.01803(15) 0.0497(11) Uani 1 1 d . . .
H4B4 H 0.6570 0.3948 -0.0235 0.060 Uiso 1 1 calc R . .
C5B1 C 0.6293(3) 0.0124(2) 0.03663(13) 0.0436(10) Uani 1 1 d . . .
H5B1 H 0.5816 0.0089 0.0569 0.052 Uiso 1 1 calc R . .
C5B2 C 1.0178(4) 0.2089(3) 0.11204(16) 0.0650(15) Uani 1 1 d . . .
H5B2 H 1.0440 0.2512 0.1227 0.078 Uiso 1 1 calc R . .
C5B3 C 1.1211(4) 0.1145(3) -0.04982(19) 0.0602(14) Uani 1 1 d . . .
H5B3 H 1.1882 0.1028 -0.0434 0.072 Uiso 1 1 calc R . .
C5B4 C 0.7954(3) 0.3487(2) -0.01951(13) 0.0414(10) Uani 1 1 d . . .
H5B4 H 0.8322 0.3889 -0.0263 0.050 Uiso 1 1 calc R . .
C6B1 C 0.7023(3) 0.0651(2) 0.03919(12) 0.0400(9) Uani 1 1 d . . .
H6B1 H 0.7044 0.0963 0.0613 0.048 Uiso 1 1 calc R . .
C6B2 C 0.9637(4) 0.2089(3) 0.07504(15) 0.0530(12) Uani 1 1 d . . .
H6B2 H 0.9542 0.2512 0.0606 0.064 Uiso 1 1 calc R . .
C6B3 C 1.0519(3) 0.1187(2) -0.01897(15) 0.0454(10) Uani 1 1 d . . .
H6B3 H 1.0719 0.1097 0.0081 0.055 Uiso 1 1 calc R . .
C6B4 C 0.8446(3) 0.2862(2) -0.01092(13) 0.0412(10) Uani 1 1 d . . .
H6B4 H 0.9149 0.2841 -0.0119 0.049 Uiso 1 1 calc R . .
P1B P 0.85959(8) 0.14453(6) 0.01000(3) 0.0340(2) Uani 1 1 d . . .
C71 C 0.3146(5) 0.9600(2) 0.12559(13) 0.0333(10) Uiso 1 1 d . . .
N71 N 0.2533(4) 0.9312(4) 0.12010(18) 0.112(2) Uani 1 1 d . A .
Cl3 Cl 0.7819(2) 0.98645(12) 0.15471(7) 0.1207(8) Uani 1 1 d . A .


_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
C11 C11' 0.70(2) . ?
C11 C21' 0.89(2) . ?
C11 C61 1.366(7) . ?
C11 O11 1.375(7) . ?
C11 C21 1.511(8) . ?
C11 C61' 2.15(3) . ?
C11 C31' 2.007(19) . ?
C21 C21' 0.65(2) . ?
C21 O21 1.215(6) . ?
C21 C31' 1.323(18) . ?
C21 C31 1.437(8) . ?
C31 C31' 0.763(17) . ?
C31 C41 1.437(9) . ?
C31 Cl3 1.644(7) . ?
C31 C21' 1.80(2) . ?
C41 C41' 1.05(3) . ?
C41 C31' 1.133(17) . ?
C41 O41 1.229(8) . ?
C41 O41' 1.43(2) . ?
C41 C51 1.566(13) . ?
C51 C41' 0.53(3) . ?
C51 C51' 1.16(3) . ?
C51 O51 1.204(9) . ?
C51 O41' 1.436(19) . ?
C51 C61 1.481(11) . ?
C51 C31' 1.92(2) . ?
C61 C61' 1.07(3) . ?
C61 C51' 1.07(2) . ?
C61 C11' 1.43(3) . ?
C61 C71 1.596(8) . ?
C61 C41' 1.73(3) . ?
C61 C21' 1.94(3) . ?
O41 O41' 1.36(2) . ?
O51 O51' 1.36(2) . ?
O51 O41' 1.39(2) . ?
O51 C51' 1.50(3) . ?
O51 C41' 1.57(3) . ?
O51' C51' 1.23(3) . ?
C31' C21' 1.39(3) . ?
C31' C41' 1.49(4) . ?
C51' C61' 1.18(3) . ?
C51' C71 1.52(3) . ?
C51' C41' 1.65(3) . ?
C61' C71 0.53(3) . ?
C61' N71 1.46(3) . ?
C61' C11' 1.86(4) . ?
O41' C41' 1.28(4) . ?
C21' C11' 1.56(3) . ?
C21' O21 1.63(2) . ?
C11' O11 0.98(2) . ?
Cl1 C62 1.792(5) . ?
N72 C72 1.15(4) . ?
C72 C32 1.48(4) . ?
C73 N73 1.19(2) . ?
C73 C33 1.42(2) . ?
Cl2 C63 1.766(9) . ?
Cl1' C32 1.783(8) . ?
N72' C72' 1.02(2) . ?
C72' C62 1.400(12) . ?
Cl2' C33 1.756(6) . ?
N73' C73' 1.12(3) . ?
C73' C63 1.43(3) . ?
C1A1 C2A1 1.392(7) . ?
C1A1 C6A1 1.394(6) . ?
C1A1 P1A 1.793(4) . ?
C1A2 C2A2 1.394(6) . ?
C1A2 C6A2 1.398(6) . ?
C1A2 P1A 1.798(4) . ?
C1A3 C2A3 1.379(6) . ?
C1A3 C6A3 1.404(6) . ?
C1A3 P1A 1.791(4) . ?
C1A4 C2A4 1.391(5) . ?
C1A4 C6A4 1.397(6) . ?
C1A4 P1A 1.796(4) . ?
C2A1 C3A1 1.396(7) . ?
C2A1 H2A1 0.9300 . ?
C2A2 C3A2 1.393(6) . ?
C2A2 H2A2 0.9300 . ?
C2A3 C3A3 1.387(6) . ?
C2A3 H2A3 0.9300 . ?
C2A4 C3A4 1.380(6) . ?
C2A4 H2A4 0.9300 . ?
C3A1 C4A1 1.347(8) . ?
C3A1 H3A1 0.9300 . ?
C3A2 C4A2 1.377(7) . ?
C3A2 H3A2 0.9300 . ?
C3A3 C4A3 1.365(7) . ?
C3A3 H3A3 0.9300 . ?
C3A4 C4A4 1.379(6) . ?
C3A4 H3A4 0.9300 . ?
C4A1 C5A1 1.371(8) . ?
C4A1 H4A1 0.9300 . ?
C4A2 C5A2 1.373(7) . ?
C4A2 H4A2 0.9300 . ?
C4A3 C5A3 1.386(7) . ?
C4A3 H4A3 0.9300 . ?
C4A4 C5A4 1.385(6) . ?
C4A4 H4A4 0.9300 . ?
C5A1 C6A1 1.403(7) . ?
C5A1 H5A1 0.9300 . ?
C5A2 C6A2 1.388(7) . ?
C5A2 H5A2 0.9300 . ?
C5A3 C6A3 1.384(6) . ?
C5A3 H5A3 0.9300 . ?
C5A4 C6A4 1.385(6) . ?
C5A4 H5A4 0.9300 . ?
C6A1 H6A1 0.9300 . ?
C6A2 H6A2 0.9300 . ?
C6A3 H6A3 0.9300 . ?
C6A4 H6A4 0.9300 . ?
C12 O12 1.287(4) . ?
C12 C62 1.376(5) . ?
C12 C22 1.509(5) . ?
C13 O13 1.290(4) . ?
C13 C63 1.368(5) . ?
C13 C23 1.512(5) . ?
C22 O22 1.286(4) . ?
C22 C32 1.378(5) . ?
C23 O23 1.280(4) . ?
C23 C33 1.384(5) . ?
C32 C42 1.424(5) . ?
C33 C43 1.430(6) . ?
C42 O42 1.233(5) . ?
C42 C52 1.553(6) . ?
C43 O43 1.229(5) . ?
C43 C53 1.553(6) . ?
C52 O52 1.222(5) . ?
C52 C62 1.435(6) . ?
C53 O53 1.222(5) . ?
C53 C63 1.442(5) . ?
Cr1 O11 1.966(3) . ?
Cr1 O21 1.968(3) . ?
Cr1 O12 1.968(3) . ?
Cr1 O23 1.973(3) . ?
Cr1 O22 1.977(3) . ?
Cr1 O13 1.982(3) . ?
C1C1 C2C1 1.379(6) . ?
C1C1 C6C1 1.400(6) . ?
C1C1 P1C 1.799(4) . ?
C1C2 C6C2 1.396(5) . ?
C1C2 C2C2 1.403(5) . ?
C1C2 P1C 1.794(4) . ?
C1C3 C6C3 1.389(5) . ?
C1C3 C2C3 1.393(5) . ?
C1C3 P1C 1.808(4) . ?
C1C4 C6C4 1.386(6) . ?
C1C4 C2C4 1.394(5) . ?
C1C4 P1C 1.800(4) . ?
C2C1 C3C1 1.418(7) . ?
C2C1 H2C1 0.9300 . ?
C2C2 C3C2 1.371(6) . ?
C2C2 H2C2 0.9300 . ?
C2C3 C3C3 1.397(5) . ?
C2C3 H2C3 0.9300 . ?
C2C4 C3C4 1.384(5) . ?
C2C4 H2C4 0.9300 . ?
C3C1 C4C1 1.378(8) . ?
C3C1 H3C1 0.9300 . ?
C3C2 C4C2 1.376(6) . ?
C3C2 H3C2 0.9300 . ?
C3C3 C4C3 1.379(6) . ?
C3C3 H3C3 0.9300 . ?
C3C4 C4C4 1.387(6) . ?
C3C4 H3C4 0.9300 . ?
C4C1 C5C1 1.362(8) . ?
C4C1 H4C1 0.9300 . ?
C4C2 C5C2 1.381(6) . ?
C4C2 H4C2 0.9300 . ?
C4C3 C5C3 1.387(6) . ?
C4C3 H4C3 0.9300 . ?
C4C4 C5C4 1.375(6) . ?
C4C4 H4C4 0.9300 . ?
C5C1 C6C1 1.384(7) . ?
C5C1 H5C1 0.9300 . ?
C5C2 C6C2 1.382(6) . ?
C5C2 H5C2 0.9300 . ?
C5C3 C6C3 1.388(6) . ?
C5C3 H5C3 0.9300 . ?
C5C4 C6C4 1.393(6) . ?
C5C4 H5C4 0.9300 . ?
C6C1 H6C1 0.9300 . ?
C6C2 H6C2 0.9300 . ?
C6C3 H6C3 0.9300 . ?
C6C4 H6C4 0.9300 . ?
C1B1 C2B1 1.390(6) . ?
C1B1 C6B1 1.394(6) . ?
C1B1 P1B 1.794(4) . ?
C1B2 C6B2 1.375(6) . ?
C1B2 C2B2 1.397(6) . ?
C1B2 P1B 1.798(4) . ?
C1B3 C6B3 1.384(6) . ?
C1B3 C2B3 1.393(7) . ?
C1B3 P1B 1.806(4) . ?
C1B4 C2B4 1.388(6) . ?
C1B4 C6B4 1.398(6) . ?
C1B4 P1B 1.803(4) . ?
C2B1 C3B1 1.399(6) . ?
C2B1 H2B1 0.9300 . ?
C2B2 C3B2 1.381(7) . ?
C2B2 H2B2 0.9300 . ?
C2B3 C3B3 1.385(7) . ?
C2B3 H2B3 0.9300 . ?
C2B4 C3B4 1.386(6) . ?
C2B4 H2B4 0.9300 . ?
C3B1 C4B1 1.384(7) . ?
C3B1 H3B1 0.9300 . ?
C3B2 C4B2 1.362(8) . ?
C3B2 H3B2 0.9300 . ?
C3B3 C4B3 1.372(9) . ?
C3B3 H3B3 0.9300 . ?
C3B4 C4B4 1.376(7) . ?
C3B4 H3B4 0.9300 . ?
C4B1 C5B1 1.374(6) . ?
C4B1 H4B1 0.9300 . ?
C4B2 C5B2 1.376(7) . ?
C4B2 H4B2 0.9300 . ?
C4B3 C5B3 1.366(8) . ?
C4B3 H4B3 0.9300 . ?
C4B4 C5B4 1.389(6) . ?
C4B4 H4B4 0.9300 . ?
C5B1 C6B1 1.383(6) . ?
C5B1 H5B1 0.9300 . ?
C5B2 C6B2 1.382(6) . ?
C5B2 H5B2 0.9300 . ?
C5B3 C6B3 1.384(7) . ?
C5B3 H5B3 0.9300 . ?
C5B4 C6B4 1.369(6) . ?
C5B4 H5B4 0.9300 . ?
C6B1 H6B1 0.9300 . ?
C6B2 H6B2 0.9300 . ?
C6B3 H6B3 0.9300 . ?
C6B4 H6B4 0.9300 . ?
C71 N71 0.986(7) . ?

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
C11' C11 C21' 156(2) . . ?
C11' C11 C61 80(2) . . ?
C21' C11 C61 117.0(14) . . ?
C11' C11 O11 42(2) . . ?
C21' C11 O11 120.7(13) . . ?
C61 C11 O11 121.7(7) . . ?
C11' C11 C21 156(2) . . ?
C21' C11 C21 9.4(13) . . ?
C61 C11 C21 122.6(6) . . ?
O11 C11 C21 115.7(4) . . ?
C11' C11 C61' 57(2) . . ?
C21' C11 C61' 141.8(15) . . ?
C61 C11 C61' 24.8(7) . . ?
O11 C11 C61' 97.1(8) . . ?
C21 C11 C61' 147.0(8) . . ?
C11' C11 C31' 159(2) . . ?
C21' C11 C31' 36.5(13) . . ?
C61 C11 C31' 81.4(7) . . ?
O11 C11 C31' 156.9(7) . . ?
C21 C11 C31' 41.2(6) . . ?
C61' C11 C31' 105.9(9) . . ?
C21' C21 O21 118.7(19) . . ?
C21' C21 C31' 82(2) . . ?
O21 C21 C31' 157.1(10) . . ?
C21' C21 C31 114.1(19) . . ?
O21 C21 C31 126.0(6) . . ?
C31' C21 C31 31.7(7) . . ?
C21' C21 C11 13.1(19) . . ?
O21 C21 C11 112.6(5) . . ?
C31' C21 C11 89.9(9) . . ?
C31 C21 C11 121.4(5) . . ?
C31' C31 C21 65.9(14) . . ?
C31' C31 C41 51.6(13) . . ?
C21 C31 C41 117.4(6) . . ?
C31' C31 Cl3 170.8(15) . . ?
C21 C31 Cl3 122.2(5) . . ?
C41 C31 Cl3 120.4(5) . . ?
C31' C31 C21' 46.8(15) . . ?
C21 C31 C21' 19.1(6) . . ?
C41 C31 C21' 98.4(8) . . ?
Cl3 C31 C21' 141.0(8) . . ?
C41' C41 C31' 86(2) . . ?
C41' C41 O41 121.0(19) . . ?
C31' C41 O41 152.9(13) . . ?
C41' C41 O41' 60(2) . . ?
C31' C41 O41' 146.2(15) . . ?
O41 C41 O41' 60.9(8) . . ?
C41' C41 C31 117.6(18) . . ?
C31' C41 C31 31.8(9) . . ?
O41 C41 C31 121.2(8) . . ?
O41' C41 C31 176.7(9) . . ?
C41' C41 C51 6.5(19) . . ?
C31' C41 C51 89.1(11) . . ?
O41 C41 C51 117.9(6) . . ?
O41' C41 C51 57.1(9) . . ?
C31 C41 C51 120.9(6) . . ?
C41' C51 C51' 151(5) . . ?
C41' C51 O51 125(4) . . ?
C51' C51 O51 78.7(14) . . ?
C41' C51 O41' 63(4) . . ?
C51' C51 O41' 138.5(17) . . ?
O51 C51 O41' 62.7(10) . . ?
C41' C51 C61 109(4) . . ?
C51' C51 C61 45.8(13) . . ?
O51 C51 C61 124.3(10) . . ?
O41' C51 C61 167.4(10) . . ?
C41' C51 C41 13(4) . . ?
C51' C51 C41 162.6(14) . . ?
O51 C51 C41 118.1(8) . . ?
O41' C51 C41 56.5(11) . . ?
C61 C51 C41 117.5(6) . . ?
C41' C51 C31' 32(4) . . ?
C51' C51 C31' 127.6(14) . . ?
O51 C51 C31' 153.3(10) . . ?
O41' C51 C31' 92.7(13) . . ?
C61 C51 C31' 81.9(6) . . ?
C41 C51 C31' 36.2(6) . . ?
C61' C61 C51' 67.2(18) . . ?
C61' C61 C11 123.0(15) . . ?
C51' C61 C11 168.9(16) . . ?
C61' C61 C11' 94.9(17) . . ?
C51' C61 C11' 158.2(18) . . ?
C11 C61 C11' 29.0(8) . . ?
C61' C61 C51 117.9(14) . . ?
C51' C61 C51 51.1(14) . . ?
C11 C61 C51 119.1(7) . . ?
C11' C61 C51 146.6(12) . . ?
C61' C61 C71 3.0(13) . . ?
C51' C61 C71 65.9(15) . . ?
C11 C61 C71 124.0(6) . . ?
C11' C61 C71 95.6(11) . . ?
C51 C61 C71 116.9(5) . . ?
C61' C61 C41' 133.0(17) . . ?
C51' C61 C41' 67.5(17) . . ?
C11 C61 C41' 103.3(11) . . ?
C11' C61 C41' 132.0(15) . . ?
C51 C61 C41' 16.9(9) . . ?
C71 C61 C41' 132.5(10) . . ?
C61' C61 C21' 147.2(16) . . ?
C51' C61 C21' 145.3(17) . . ?
C11 C61 C21' 24.2(6) . . ?
C11' C61 C21' 52.5(10) . . ?
C51 C61 C21' 94.9(8) . . ?
C71 C61 C21' 148.0(8) . . ?
C41' C61 C21' 79.4(12) . . ?
C41 O41 O41' 66.7(8) . . ?
C51 O51 O51' 99.8(9) . . ?
C51 O51 O41' 66.8(9) . . ?
O51' O51 O41' 157.9(11) . . ?
C51 O51 C51' 49.4(11) . . ?
O51' O51 C51' 50.5(12) . . ?
O41' O51 C51' 114.5(12) . . ?
C51 O51 C41' 16.0(14) . . ?
O51' O51 C41' 114.8(14) . . ?
O41' O51 C41' 50.8(13) . . ?
C51' O51 C41' 64.8(13) . . ?
C51' O51' O51 70.7(15) . . ?
C31 C31' C41 96.6(18) . . ?
C31 C31' C21 82.4(16) . . ?
C41 C31' C21 176.9(16) . . ?
C31 C31' C21' 110(2) . . ?
C41 C31' C21' 154(2) . . ?
C21 C31' C21' 27.4(9) . . ?
C31 C31' C41' 141(2) . . ?
C41 C31' C41' 44.7(14) . . ?
C21 C31' C41' 135.8(19) . . ?
C21' C31' C41' 109(2) . . ?
C31 C31' C51 151.3(18) . . ?
C41 C31' C51 54.7(9) . . ?
C21 C31' C51 126.2(13) . . ?
C21' C31' C51 99.0(15) . . ?
C41' C31' C51 10.9(13) . . ?
C31 C31' C11 130.8(18) . . ?
C41 C31' C11 131.7(15) . . ?
C21 C31' C11 48.9(6) . . ?
C21' C31' C11 22.4(10) . . ?
C41' C31' C11 87.0(15) . . ?
C51 C31' C11 77.4(8) . . ?
C61 C51' C51 83.1(19) . . ?
C61 C51' O51' 166(3) . . ?
C51 C51' O51' 111(2) . . ?
C61 C51' C61' 57(2) . . ?
C51 C51' C61' 139(3) . . ?
O51' C51' C61' 110(3) . . ?
C61 C51' C71 74.0(15) . . ?
C51 C51' C71 157(2) . . ?
O51' C51' C71 92.3(19) . . ?
C61' C51' C71 17.6(16) . . ?
C61 C51' O51 135(2) . . ?
C51 C51' O51 51.9(11) . . ?
O51' C51' O51 58.8(14) . . ?
C61' C51' O51 168(3) . . ?
C71 C51' O51 151(2) . . ?
C61 C51' C41' 76(2) . . ?
C51 C51' C41' 8.9(13) . . ?
O51' C51' C41' 118(2) . . ?
C61' C51' C41' 131(3) . . ?
C71 C51' C41' 148(2) . . ?
O51 C51' C41' 59.8(14) . . ?
C71 C61' C61 171(4) . . ?
C71 C61' C51' 120(4) . . ?
C61 C61' C51' 56.2(19) . . ?
C71 C61' N71 21(2) . . ?
C61 C61' N71 160(2) . . ?
C51' C61' N71 141(3) . . ?
C71 C61' C11' 131(3) . . ?
C61 C61' C11' 49.9(15) . . ?
C51' C61' C11' 105(3) . . ?
N71 C61' C11' 110.7(16) . . ?
C71 C61' C11 150(3) . . ?
C61 C61' C11 32.2(11) . . ?
C51' C61' C11 88(2) . . ?
N71 C61' C11 128.8(15) . . ?
C11' C61' C11 18.4(8) . . ?
C41' O41' O41 98(2) . . ?
C41' O41' O51 72.2(16) . . ?
O41 O41' O51 163.0(15) . . ?
C41' O41' C41 45.4(14) . . ?
O41 O41' C41 52.4(10) . . ?
O51 O41' C41 115.8(11) . . ?
C41' O41' C51 21.7(12) . . ?
O41 O41' C51 118.6(14) . . ?
O51 O41' C51 50.5(8) . . ?
C41 O41' C51 66.4(8) . . ?
C21 C21' C11 157(3) . . ?
C21 C21' C31' 70(2) . . ?
C11 C21' C31' 121(2) . . ?
C21 C21' C11' 157(3) . . ?
C11 C21' C11' 10.5(11) . . ?
C31' C21' C11' 130(2) . . ?
C21 C21' O21 40.9(15) . . ?
C11 C21' O21 126.3(17) . . ?
C31' C21' O21 110.6(18) . . ?
C11' C21' O21 119.4(16) . . ?
C21 C21' C31 46.7(16) . . ?
C11 C21' C31 142.9(18) . . ?
C31' C21' C31 23.5(9) . . ?
C11' C21' C31 152.4(17) . . ?
O21 C21' C31 87.1(12) . . ?
C21 C21' C61 150(2) . . ?
C11 C21' C61 38.8(10) . . ?
C31' C21' C61 83.1(13) . . ?
C11' C21' C61 46.4(12) . . ?
O21 C21' C61 164.8(14) . . ?
C31 C21' C61 106.3(10) . . ?
C11 C11' O11 109(3) . . ?
C11 C11' C61 71(2) . . ?
O11 C11' C61 169(2) . . ?
C11 C11' C21' 13.4(14) . . ?
O11 C11' C21' 100(2) . . ?
C61 C11' C21' 81.0(16) . . ?
C11 C11' C61' 105(3) . . ?
O11 C11' C61' 141(2) . . ?
C61 C11' C61' 35.1(10) . . ?
C21' C11' C61' 116(2) . . ?
C51 C41' C41 160(6) . . ?
C51 C41' O41' 96(4) . . ?
C41 C41' O41' 74(2) . . ?
C51 C41' C31' 137(5) . . ?
C41 C41' C31' 49.2(14) . . ?
O41' C41' C31' 124(3) . . ?
C51 C41' O51 39(3) . . ?
C41 C41' O51 129(3) . . ?
O41' C41' O51 57.0(16) . . ?
C31' C41' O51 165(2) . . ?
C51 C41' C51' 20(3) . . ?
C41 C41' C51' 173(3) . . ?
O41' C41' C51' 111(2) . . ?
C31' C41' C51' 125(2) . . ?
O51 C41' C51' 55.4(13) . . ?
C51 C41' C61 54(4) . . ?
C41 C41' C61 137(3) . . ?
O41' C41' C61 148(2) . . ?
C31' C41' C61 88.3(17) . . ?
O51 C41' C61 91.9(15) . . ?
C51' C41' C61 36.8(11) . . ?
N72 C72 C32 166(4) . . ?
N73 C73 C33 178(2) . . ?
N72' C72' C62 174.6(15) . . ?
N73' C73' C63 174(2) . . ?
C2A1 C1A1 C6A1 119.7(4) . . ?
C2A1 C1A1 P1A 121.4(3) . . ?
C6A1 C1A1 P1A 118.8(4) . . ?
C2A2 C1A2 C6A2 119.3(4) . . ?
C2A2 C1A2 P1A 121.0(3) . . ?
C6A2 C1A2 P1A 119.6(3) . . ?
C2A3 C1A3 C6A3 120.1(4) . . ?
C2A3 C1A3 P1A 121.8(3) . . ?
C6A3 C1A3 P1A 118.1(3) . . ?
C2A4 C1A4 C6A4 120.1(4) . . ?
C2A4 C1A4 P1A 121.8(3) . . ?
C6A4 C1A4 P1A 118.1(3) . . ?
C1A1 C2A1 C3A1 119.4(5) . . ?
C1A1 C2A1 H2A1 120.3 . . ?
C3A1 C2A1 H2A1 120.3 . . ?
C3A2 C2A2 C1A2 120.0(4) . . ?
C3A2 C2A2 H2A2 120.0 . . ?
C1A2 C2A2 H2A2 120.0 . . ?
C1A3 C2A3 C3A3 119.6(4) . . ?
C1A3 C2A3 H2A3 120.2 . . ?
C3A3 C2A3 H2A3 120.2 . . ?
C3A4 C2A4 C1A4 120.0(4) . . ?
C3A4 C2A4 H2A4 120.0 . . ?
C1A4 C2A4 H2A4 120.0 . . ?
C4A1 C3A1 C2A1 120.9(5) . . ?
C4A1 C3A1 H3A1 119.6 . . ?
C2A1 C3A1 H3A1 119.6 . . ?
C4A2 C3A2 C2A2 120.0(5) . . ?
C4A2 C3A2 H3A2 120.0 . . ?
C2A2 C3A2 H3A2 120.0 . . ?
C4A3 C3A3 C2A3 119.9(4) . . ?
C4A3 C3A3 H3A3 120.0 . . ?
C2A3 C3A3 H3A3 120.0 . . ?
C4A4 C3A4 C2A4 119.8(4) . . ?
C4A4 C3A4 H3A4 120.1 . . ?
C2A4 C3A4 H3A4 120.1 . . ?
C3A1 C4A1 C5A1 120.8(5) . . ?
C3A1 C4A1 H4A1 119.6 . . ?
C5A1 C4A1 H4A1 119.6 . . ?
C5A2 C4A2 C3A2 120.3(5) . . ?
C5A2 C4A2 H4A2 119.8 . . ?
C3A2 C4A2 H4A2 119.8 . . ?
C3A3 C4A3 C5A3 121.7(4) . . ?
C3A3 C4A3 H4A3 119.2 . . ?
C5A3 C4A3 H4A3 119.2 . . ?
C3A4 C4A4 C5A4 120.7(4) . . ?
C3A4 C4A4 H4A4 119.6 . . ?
C5A4 C4A4 H4A4 119.6 . . ?
C4A1 C5A1 C6A1 120.2(5) . . ?
C4A1 C5A1 H5A1 119.9 . . ?
C6A1 C5A1 H5A1 119.9 . . ?
C4A2 C5A2 C6A2 120.6(5) . . ?
C4A2 C5A2 H5A2 119.7 . . ?
C6A2 C5A2 H5A2 119.7 . . ?
C6A3 C5A3 C4A3 118.8(5) . . ?
C6A3 C5A3 H5A3 120.6 . . ?
C4A3 C5A3 H5A3 120.6 . . ?
C4A4 C5A4 C6A4 120.0(4) . . ?
C4A4 C5A4 H5A4 120.0 . . ?
C6A4 C5A4 H5A4 120.0 . . ?
C1A1 C6A1 C5A1 119.1(5) . . ?
C1A1 C6A1 H6A1 120.5 . . ?
C5A1 C6A1 H6A1 120.5 . . ?
C5A2 C6A2 C1A2 119.7(4) . . ?
C5A2 C6A2 H6A2 120.2 . . ?
C1A2 C6A2 H6A2 120.2 . . ?
C5A3 C6A3 C1A3 119.9(4) . . ?
C5A3 C6A3 H6A3 120.1 . . ?
C1A3 C6A3 H6A3 120.1 . . ?
C5A4 C6A4 C1A4 119.3(4) . . ?
C5A4 C6A4 H6A4 120.3 . . ?
C1A4 C6A4 H6A4 120.3 . . ?
O12 C12 C62 124.7(3) . . ?
O12 C12 C22 114.5(3) . . ?
C62 C12 C22 120.9(3) . . ?
O13 C13 C63 125.9(3) . . ?
O13 C13 C23 113.8(3) . . ?
C63 C13 C23 120.3(3) . . ?
O22 C22 C32 125.6(3) . . ?
O22 C22 C12 114.9(3) . . ?
C32 C22 C12 119.5(3) . . ?
O23 C23 C33 124.9(3) . . ?
O23 C23 C13 114.7(3) . . ?
C33 C23 C13 120.4(3) . . ?
C22 C32 C42 122.1(4) . . ?
C22 C32 C72 116.8(17) . . ?
C42 C32 C72 120.9(17) . . ?
C22 C32 Cl1' 120.3(4) . . ?
C42 C32 Cl1' 117.6(4) . . ?
C72 C32 Cl1' 6.0(17) . . ?
C23 C33 C43 121.3(4) . . ?
C23 C33 C73 119.2(11) . . ?
C43 C33 C73 119.5(10) . . ?
C23 C33 Cl2' 120.2(3) . . ?
C43 C33 Cl2' 118.5(3) . . ?
C73 C33 Cl2' 3.0(11) . . ?
O42 C42 C32 124.5(4) . . ?
O42 C42 C52 117.2(3) . . ?
C32 C42 C52 118.2(3) . . ?
O43 C43 C33 124.6(4) . . ?
O43 C43 C53 117.2(4) . . ?
C33 C43 C53 118.2(3) . . ?
O52 C52 C62 124.4(4) . . ?
O52 C52 C42 117.8(4) . . ?
C62 C52 C42 117.7(3) . . ?
O53 C53 C63 124.3(4) . . ?
O53 C53 C43 117.7(4) . . ?
C63 C53 C43 118.0(3) . . ?
C12 C62 C72' 119.3(6) . . ?
C12 C62 C52 121.4(3) . . ?
C72' C62 C52 119.2(6) . . ?
C12 C62 Cl1 121.8(3) . . ?
C72' C62 Cl1 3.4(6) . . ?
C52 C62 Cl1 116.7(3) . . ?
C13 C63 C73' 123.5(12) . . ?
C13 C63 C53 121.6(3) . . ?
C73' C63 C53 114.8(12) . . ?
C13 C63 Cl2 118.3(4) . . ?
C73' C63 Cl2 9.2(12) . . ?
C53 C63 Cl2 119.8(4) . . ?
O11 Cr1 O21 81.91(14) . . ?
O11 Cr1 O12 91.48(12) . . ?
O21 Cr1 O12 93.03(11) . . ?
O11 Cr1 O23 89.28(12) . . ?
O21 Cr1 O23 91.56(11) . . ?
O12 Cr1 O23 175.40(11) . . ?
O11 Cr1 O22 167.90(13) . . ?
O21 Cr1 O22 88.32(12) . . ?
O12 Cr1 O22 81.88(11) . . ?
O23 Cr1 O22 98.15(11) . . ?
O11 Cr1 O13 98.63(13) . . ?
O21 Cr1 O13 172.68(11) . . ?
O12 Cr1 O13 94.25(11) . . ?
O23 Cr1 O13 81.16(11) . . ?
O22 Cr1 O13 91.97(11) . . ?
C11' O11 C11 28.9(13) . . ?
C11' O11 Cr1 138.4(15) . . ?
C11 O11 Cr1 110.7(4) . . ?
C12 O12 Cr1 114.5(2) . . ?
C13 O13 Cr1 114.9(2) . . ?
C21 O21 C21' 20.4(7) . . ?
C21 O21 Cr1 118.9(4) . . ?
C21' O21 Cr1 99.4(8) . . ?
C22 O22 Cr1 113.8(2) . . ?
C23 O23 Cr1 115.1(2) . . ?
C1A3 P1A C1A1 110.5(2) . . ?
C1A3 P1A C1A4 106.56(19) . . ?
C1A1 P1A C1A4 109.43(18) . . ?
C1A3 P1A C1A2 112.60(19) . . ?
C1A1 P1A C1A2 108.0(2) . . ?
C1A4 P1A C1A2 109.74(19) . . ?
C2C1 C1C1 C6C1 120.6(4) . . ?
C2C1 C1C1 P1C 121.2(4) . . ?
C6C1 C1C1 P1C 117.9(3) . . ?
C6C2 C1C2 C2C2 119.3(4) . . ?
C6C2 C1C2 P1C 120.5(3) . . ?
C2C2 C1C2 P1C 120.3(3) . . ?
C6C3 C1C3 C2C3 120.0(3) . . ?
C6C3 C1C3 P1C 118.9(3) . . ?
C2C3 C1C3 P1C 120.8(3) . . ?
C6C4 C1C4 C2C4 119.8(4) . . ?
C6C4 C1C4 P1C 119.7(3) . . ?
C2C4 C1C4 P1C 120.4(3) . . ?
C1C1 C2C1 C3C1 118.2(5) . . ?
C1C1 C2C1 H2C1 120.9 . . ?
C3C1 C2C1 H2C1 120.9 . . ?
C3C2 C2C2 C1C2 120.1(4) . . ?
C3C2 C2C2 H2C2 120.0 . . ?
C1C2 C2C2 H2C2 120.0 . . ?
C1C3 C2C3 C3C3 119.4(4) . . ?
C1C3 C2C3 H2C3 120.3 . . ?
C3C3 C2C3 H2C3 120.3 . . ?
C3C4 C2C4 C1C4 119.8(4) . . ?
C3C4 C2C4 H2C4 120.1 . . ?
C1C4 C2C4 H2C4 120.1 . . ?
C4C1 C3C1 C2C1 120.1(5) . . ?
C4C1 C3C1 H3C1 119.9 . . ?
C2C1 C3C1 H3C1 119.9 . . ?
C2C2 C3C2 C4C2 120.4(4) . . ?
C2C2 C3C2 H3C2 119.8 . . ?
C4C2 C3C2 H3C2 119.8 . . ?
C4C3 C3C3 C2C3 120.0(4) . . ?
C4C3 C3C3 H3C3 120.0 . . ?
C2C3 C3C3 H3C3 120.0 . . ?
C2C4 C3C4 C4C4 120.2(4) . . ?
C2C4 C3C4 H3C4 119.9 . . ?
C4C4 C3C4 H3C4 119.9 . . ?
C5C1 C4C1 C3C1 121.2(5) . . ?
C5C1 C4C1 H4C1 119.4 . . ?
C3C1 C4C1 H4C1 119.4 . . ?
C3C2 C4C2 C5C2 120.2(4) . . ?
C3C2 C4C2 H4C2 119.9 . . ?
C5C2 C4C2 H4C2 119.9 . . ?
C3C3 C4C3 C5C3 120.7(4) . . ?
C3C3 C4C3 H4C3 119.6 . . ?
C5C3 C4C3 H4C3 119.6 . . ?
C5C4 C4C4 C3C4 120.1(4) . . ?
C5C4 C4C4 H4C4 119.9 . . ?
C3C4 C4C4 H4C4 119.9 . . ?
C4C1 C5C1 C6C1 119.7(5) . . ?
C4C1 C5C1 H5C1 120.1 . . ?
C6C1 C5C1 H5C1 120.1 . . ?
C6C2 C5C2 C4C2 120.3(4) . . ?
C6C2 C5C2 H5C2 119.8 . . ?
C4C2 C5C2 H5C2 119.8 . . ?
C4C3 C5C3 C6C3 119.5(4) . . ?
C4C3 C5C3 H5C3 120.3 . . ?
C6C3 C5C3 H5C3 120.3 . . ?
C4C4 C5C4 C6C4 120.2(4) . . ?
C4C4 C5C4 H5C4 119.9 . . ?
C6C4 C5C4 H5C4 119.9 . . ?
C5C1 C6C1 C1C1 120.1(5) . . ?
C5C1 C6C1 H6C1 119.9 . . ?
C1C1 C6C1 H6C1 119.9 . . ?
C5C2 C6C2 C1C2 119.6(4) . . ?
C5C2 C6C2 H6C2 120.2 . . ?
C1C2 C6C2 H6C2 120.2 . . ?
C5C3 C6C3 C1C3 120.3(4) . . ?
C5C3 C6C3 H6C3 119.9 . . ?
C1C3 C6C3 H6C3 119.9 . . ?
C1C4 C6C4 C5C4 119.9(4) . . ?
C1C4 C6C4 H6C4 120.1 . . ?
C5C4 C6C4 H6C4 120.1 . . ?
C1C2 P1C C1C1 109.78(19) . . ?
C1C2 P1C C1C4 110.69(17) . . ?
C1C1 P1C C1C4 107.52(18) . . ?
C1C2 P1C C1C3 111.30(17) . . ?
C1C1 P1C C1C3 107.55(18) . . ?
C1C4 P1C C1C3 109.88(17) . . ?
C2B1 C1B1 C6B1 119.9(4) . . ?
C2B1 C1B1 P1B 121.1(3) . . ?
C6B1 C1B1 P1B 119.0(3) . . ?
C6B2 C1B2 C2B2 119.6(4) . . ?
C6B2 C1B2 P1B 120.9(3) . . ?
C2B2 C1B2 P1B 119.2(4) . . ?
C6B3 C1B3 C2B3 120.7(4) . . ?
C6B3 C1B3 P1B 120.8(3) . . ?
C2B3 C1B3 P1B 118.5(4) . . ?
C2B4 C1B4 C6B4 119.1(4) . . ?
C2B4 C1B4 P1B 122.4(3) . . ?
C6B4 C1B4 P1B 118.4(3) . . ?
C1B1 C2B1 C3B1 119.6(4) . . ?
C1B1 C2B1 H2B1 120.2 . . ?
C3B1 C2B1 H2B1 120.2 . . ?
C3B2 C2B2 C1B2 119.2(5) . . ?
C3B2 C2B2 H2B2 120.4 . . ?
C1B2 C2B2 H2B2 120.4 . . ?
C3B3 C2B3 C1B3 119.0(5) . . ?
C3B3 C2B3 H2B3 120.5 . . ?
C1B3 C2B3 H2B3 120.5 . . ?
C3B4 C2B4 C1B4 119.8(4) . . ?
C3B4 C2B4 H2B4 120.1 . . ?
C1B4 C2B4 H2B4 120.1 . . ?
C4B1 C3B1 C2B1 119.9(4) . . ?
C4B1 C3B1 H3B1 120.1 . . ?
C2B1 C3B1 H3B1 120.1 . . ?
C4B2 C3B2 C2B2 120.7(5) . . ?
C4B2 C3B2 H3B2 119.7 . . ?
C2B2 C3B2 H3B2 119.7 . . ?
C4B3 C3B3 C2B3 120.0(6) . . ?
C4B3 C3B3 H3B3 120.0 . . ?
C2B3 C3B3 H3B3 120.0 . . ?
C4B4 C3B4 C2B4 120.5(4) . . ?
C4B4 C3B4 H3B4 119.7 . . ?
C2B4 C3B4 H3B4 119.7 . . ?
C5B1 C4B1 C3B1 120.2(4) . . ?
C5B1 C4B1 H4B1 119.9 . . ?
C3B1 C4B1 H4B1 119.9 . . ?
C3B2 C4B2 C5B2 120.3(5) . . ?
C3B2 C4B2 H4B2 119.8 . . ?
C5B2 C4B2 H4B2 119.8 . . ?
C5B3 C4B3 C3B3 120.8(5) . . ?
C5B3 C4B3 H4B3 119.6 . . ?
C3B3 C4B3 H4B3 119.6 . . ?
C3B4 C4B4 C5B4 119.8(4) . . ?
C3B4 C4B4 H4B4 120.1 . . ?
C5B4 C4B4 H4B4 120.1 . . ?
C4B1 C5B1 C6B1 120.6(4) . . ?
C4B1 C5B1 H5B1 119.7 . . ?
C6B1 C5B1 H5B1 119.7 . . ?
C4B2 C5B2 C6B2 119.8(5) . . ?
C4B2 C5B2 H5B2 120.1 . . ?
C6B2 C5B2 H5B2 120.1 . . ?
C4B3 C5B3 C6B3 120.5(5) . . ?
C4B3 C5B3 H5B3 119.7 . . ?
C6B3 C5B3 H5B3 119.7 . . ?
C6B4 C5B4 C4B4 120.0(4) . . ?
C6B4 C5B4 H5B4 120.0 . . ?
C4B4 C5B4 H5B4 120.0 . . ?
C5B1 C6B1 C1B1 119.7(4) . . ?
C5B1 C6B1 H6B1 120.1 . . ?
C1B1 C6B1 H6B1 120.1 . . ?
C1B2 C6B2 C5B2 120.2(5) . . ?
C1B2 C6B2 H6B2 119.9 . . ?
C5B2 C6B2 H6B2 119.9 . . ?
C1B3 C6B3 C5B3 118.9(5) . . ?
C1B3 C6B3 H6B3 120.6 . . ?
C5B3 C6B3 H6B3 120.6 . . ?
C5B4 C6B4 C1B4 120.6(4) . . ?
C5B4 C6B4 H6B4 119.7 . . ?
C1B4 C6B4 H6B4 119.7 . . ?
C1B1 P1B C1B2 108.86(19) . . ?
C1B1 P1B C1B4 108.95(18) . . ?
C1B2 P1B C1B4 112.07(19) . . ?
C1B1 P1B C1B3 111.5(2) . . ?
C1B2 P1B C1B3 108.9(2) . . ?
C1B4 P1B C1B3 106.61(18) . . ?
C61' C71 N71 147(3) . . ?
C61' C71 C51' 43(3) . . ?
N71 C71 C51' 168.7(11) . . ?
C61' C71 C61 6(3) . . ?
N71 C71 C61 149.0(7) . . ?
C51' C71 C61 40.1(10) . . ?
C71 N71 C61' 11.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_Compound
_database_code_depnum_ccdc_archive 'CCDC 1052896'
_audit_update_record             
;
2015-03-09 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H108 Cl3 Cr N6 O12'
_chemical_formula_sum            'C69 H108 Cl3 Cr N6 O12'
_chemical_formula_weight         1371.96

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'
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'
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
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   20.2190(18)
_cell_length_b                   13.162(3)
_cell_length_c                   29.914(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.729(10)
_cell_angle_gamma                90.00
_cell_volume                     7539(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13847
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      24.10

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2940
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            135474
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         24.10
_reflns_number_total             11835
_reflns_number_gt                8589
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0687P)²+37.4874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11835
_refine_ls_number_parameters     966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl31 Cl 0.0039(6) 0.9706(8) 0.1657(3) 0.043(2) Uani 0.502(12) 1 d P A 1
C71 C 0.2260(7) 1.1722(11) 0.3282(5) 0.017(4) Uiso 0.502(12) 1 d P A 1
N71 N 0.2738(10) 1.2176(14) 0.3599(6) 0.057(5) Uani 0.502(12) 1 d P A 1
Cl32 Cl 0.1981(4) 0.5528(5) 0.1490(2) 0.0371(16) Uani 0.502(12) 1 d P A 1
C72 C 0.3240(8) 0.9587(16) 0.1364(5) 0.036(4) Uiso 0.502(12) 1 d P A 1
N72 N 0.3547(8) 1.0440(11) 0.1335(6) 0.050(4) Uani 0.502(12) 1 d P A 1
Cl33 Cl 0.1542(3) 0.6776(4) 0.38109(16) 0.0366(15) Uani 0.502(12) 1 d P A 1
C73 C 0.4493(10) 0.7477(13) 0.3826(6) 0.037(5) Uiso 0.502(12) 1 d P A 1
N73 N 0.5081(10) 0.7663(17) 0.3820(6) 0.078(7) Uani 0.502(12) 1 d P A 1
Cl61 Cl 0.2539(3) 1.1855(4) 0.3441(2) 0.0486(18) Uani 0.498(12) 1 d P A 2
C81 C 0.0194(18) 0.995(3) 0.1815(12) 0.052(10) Uani 0.498(12) 1 d P A 2
N81 N -0.0249(10) 0.9628(19) 0.1516(9) 0.054(6) Uani 0.498(12) 1 d P A 2
Cl62 Cl 0.3317(3) 1.0143(5) 0.14136(16) 0.0491(18) Uani 0.498(12) 1 d P A 2
C82 C 0.2140(9) 0.5906(16) 0.1442(5) 0.034(5) Uiso 0.498(12) 1 d P A 2
N82 N 0.1881(13) 0.5140(16) 0.1420(8) 0.044(6) Uani 0.498(12) 1 d P A 2
Cl63 Cl 0.4731(3) 0.7745(4) 0.38188(15) 0.0476(17) Uani 0.498(12) 1 d P A 2
C83 C 0.1798(10) 0.6726(15) 0.3839(7) 0.028(6) Uiso 0.498(12) 1 d P A 2
N83 N 0.1275(11) 0.6576(18) 0.3850(7) 0.066(7) Uani 0.498(12) 1 d P A 2
C12A C 0.4331(7) 1.1409(10) 0.2951(5) 0.062(4) Uani 0.586(16) 1 d P B 1
H12A H 0.4008 1.1775 0.3067 0.093 Uiso 0.586(16) 1 calc PR B 1
H12B H 0.4189 1.1465 0.2614 0.093 Uiso 0.586(16) 1 calc PR B 1
H12C H 0.4790 1.1689 0.3086 0.093 Uiso 0.586(16) 1 calc PR B 1
C12E C 0.4273(13) 1.068(2) 0.3492(8) 0.122(13) Uani 0.414(16) 1 d P B 2
H12D H 0.4726 1.0826 0.3713 0.183 Uiso 0.414(16) 1 calc PR B 2
H12E H 0.4072 1.0112 0.3603 0.183 Uiso 0.414(16) 1 calc PR B 2
H12F H 0.3977 1.1263 0.3462 0.183 Uiso 0.414(16) 1 calc PR B 2
C1C C 0.2602(7) 0.3803(15) 0.4514(4) 0.043(4) Uani 0.60(2) 1 d P C 1
H1C1 H 0.2592 0.4538 0.4534 0.052 Uiso 0.60(2) 1 calc PR C 1
H1C2 H 0.2554 0.3637 0.4189 0.052 Uiso 0.60(2) 1 calc PR C 1
C2C C 0.1966(6) 0.3416(11) 0.4605(5) 0.055(5) Uani 0.60(2) 1 d P C 1
H2C1 H 0.1924 0.3736 0.4887 0.066 Uiso 0.60(2) 1 calc PR C 1
H2C2 H 0.2008 0.2689 0.4659 0.066 Uiso 0.60(2) 1 calc PR C 1
C1D C 0.2580(10) 0.313(2) 0.4584(7) 0.050(6) Uani 0.40(2) 1 d P C 2
H1D1 H 0.2419 0.2772 0.4814 0.060 Uiso 0.40(2) 1 calc PR C 2
H1D2 H 0.2560 0.2657 0.4330 0.060 Uiso 0.40(2) 1 calc PR C 2
C2D C 0.2092(11) 0.4031(19) 0.4384(7) 0.056(7) Uani 0.40(2) 1 d P C 2
H2D1 H 0.2221 0.4352 0.4132 0.067 Uiso 0.40(2) 1 calc PR C 2
H2D2 H 0.2135 0.4531 0.4630 0.067 Uiso 0.40(2) 1 calc PR C 2
C5C C 0.3332(8) 0.2313(11) 0.4762(5) 0.036(4) Uani 0.49(2) 1 d P C 1
H5C1 H 0.3176 0.2141 0.4429 0.043 Uiso 0.49(2) 1 calc PR C 1
H5C2 H 0.3008 0.2013 0.4902 0.043 Uiso 0.49(2) 1 calc PR C 1
C6C C 0.4089(7) 0.1850(12) 0.5006(5) 0.043(5) Uani 0.49(2) 1 d P C 1
H6C1 H 0.4417 0.2142 0.4866 0.052 Uiso 0.49(2) 1 calc PR C 1
H6C2 H 0.4247 0.2012 0.5340 0.052 Uiso 0.49(2) 1 calc PR C 1
C5D C 0.3758(16) 0.2437(15) 0.4966(7) 0.074(7) Uani 0.51(2) 1 d P C 2
H5D1 H 0.4242 0.2634 0.5112 0.089 Uiso 0.51(2) 1 calc PR C 2
H5D2 H 0.3607 0.2138 0.5213 0.089 Uiso 0.51(2) 1 calc PR C 2
C6D C 0.3758(13) 0.1612(14) 0.4634(7) 0.093(8) Uani 0.51(2) 1 d P C 2
H6D1 H 0.4043 0.1793 0.4440 0.111 Uiso 0.51(2) 1 calc PR C 2
H6D2 H 0.3287 0.1473 0.4430 0.111 Uiso 0.51(2) 1 calc PR C 2
C9C C 0.3356(6) 0.3680(11) 0.5360(4) 0.036(4) Uiso 0.541(19) 1 d P C 1
H9C1 H 0.3007 0.3254 0.5426 0.043 Uiso 0.541(19) 1 calc PR C 1
H9C2 H 0.3808 0.3460 0.5567 0.043 Uiso 0.541(19) 1 calc PR C 1
C10C C 0.3239(8) 0.4770(14) 0.5493(5) 0.052(4) Uani 0.541(19) 1 d P C 1
H10A H 0.3594 0.5214 0.5444 0.063 Uiso 0.541(19) 1 calc PR C 1
H10B H 0.2785 0.5010 0.5297 0.063 Uiso 0.541(19) 1 calc PR C 1
C9D C 0.3489(9) 0.4251(11) 0.5159(5) 0.053(5) Uani 0.459(19) 1 d P C 2
H9D1 H 0.3334 0.4895 0.5003 0.063 Uiso 0.459(19) 1 calc PR C 2
H9D2 H 0.3991 0.4287 0.5308 0.063 Uiso 0.459(19) 1 calc PR C 2
C10D C 0.3153(11) 0.409(2) 0.5527(6) 0.062(6) Uani 0.459(19) 1 d P C 2
H10C H 0.3270 0.3403 0.5643 0.074 Uiso 0.459(19) 1 calc PR C 2
H10D H 0.2653 0.4097 0.5365 0.074 Uiso 0.459(19) 1 calc PR C 2
C13C C 0.3884(6) 0.4054(9) 0.4742(4) 0.049(4) Uani 0.604(17) 1 d P C 1
H13A H 0.4329 0.3838 0.4961 0.059 Uiso 0.604(17) 1 calc PR C 1
H13B H 0.3818 0.4765 0.4802 0.059 Uiso 0.604(17) 1 calc PR C 1
C14C C 0.3893(9) 0.3930(11) 0.4244(5) 0.059(4) Uiso 0.604(17) 1 d P C 1
H14A H 0.3468 0.4225 0.4032 0.071 Uiso 0.604(17) 1 calc PR C 1
H14B H 0.3883 0.3210 0.4174 0.071 Uiso 0.604(17) 1 calc PR C 1
C13D C 0.3552(8) 0.3861(13) 0.4364(5) 0.038(5) Uani 0.396(17) 1 d P C 2
H13C H 0.3443 0.3332 0.4126 0.046 Uiso 0.396(17) 1 calc PR C 2
H13D H 0.3267 0.4447 0.4229 0.046 Uiso 0.396(17) 1 calc PR C 2
C14D C 0.4327(9) 0.4155(15) 0.4478(7) 0.055(6) Uani 0.396(17) 1 d P C 2
H14C H 0.4425 0.4716 0.4700 0.066 Uiso 0.396(17) 1 calc PR C 2
H14D H 0.4610 0.3584 0.4635 0.066 Uiso 0.396(17) 1 calc PR C 2
C15C C 0.4527(5) 0.4412(8) 0.4129(4) 0.089(3) Uani 1 1 d . . .
H15A H 0.4498 0.5147 0.4129 0.106 Uiso 1 1 calc R C 1
H15B H 0.4963 0.4204 0.4361 0.106 Uiso 1 1 calc R C 1
C7C C 0.4061(5) 0.0692(6) 0.4939(3) 0.084(3) Uani 1 1 d . . .
H7C1 H 0.4511 0.0448 0.5141 0.101 Uiso 1 1 calc R C 1
H7C2 H 0.3722 0.0457 0.5083 0.101 Uiso 1 1 calc R C 1
C8C C 0.3911(6) 0.0084(11) 0.4488(4) 0.135(5) Uani 1 1 d . C .
H8C1 H 0.3494 0.0336 0.4259 0.202 Uiso 1 1 calc R . .
H8C2 H 0.3849 -0.0618 0.4552 0.202 Uiso 1 1 calc R . .
H8C3 H 0.4296 0.0149 0.4368 0.202 Uiso 1 1 calc R . .
C16C C 0.4479(6) 0.4038(12) 0.3666(3) 0.150(6) Uani 1 1 d . C .
H16A H 0.4897 0.3670 0.3683 0.226 Uiso 1 1 calc R . .
H16B H 0.4427 0.4600 0.3453 0.226 Uiso 1 1 calc R . .
H16C H 0.4083 0.3595 0.3553 0.226 Uiso 1 1 calc R . .
Cr Cr 0.24100(4) 0.84895(6) 0.26111(3) 0.0236(2) Uani 1 1 d . . .
O21 O 0.14685(18) 0.8962(3) 0.22434(12) 0.0287(8) Uani 1 1 d . A .
O23 O 0.20657(18) 0.7767(3) 0.30725(12) 0.0281(8) Uani 1 1 d . . .
O22 O 0.23079(18) 0.7297(3) 0.21920(11) 0.0286(8) Uani 1 1 d . . .
O11 O 0.24332(18) 0.9794(3) 0.29348(12) 0.0296(9) Uani 1 1 d . . .
O13 O 0.33223(18) 0.8078(3) 0.30598(12) 0.0288(8) Uani 1 1 d . . .
O12 O 0.28183(18) 0.9086(3) 0.21532(12) 0.0294(8) Uani 1 1 d . A .
N1A N 0.5220(2) 0.8765(3) 0.23480(15) 0.0286(10) Uani 1 1 d . . .
O43 O 0.2929(3) 0.6411(3) 0.46086(14) 0.0540(12) Uani 1 1 d . . .
O51 O 0.0986(3) 1.2615(3) 0.29065(19) 0.0616(13) Uani 1 1 d . . .
O41 O -0.0024(2) 1.1758(4) 0.21720(18) 0.0638(14) Uani 1 1 d . A .
C33 C 0.2444(3) 0.7026(4) 0.38360(18) 0.0330(13) Uani 1 1 d . . .
C61 C 0.1773(3) 1.1272(4) 0.29398(19) 0.0338(14) Uani 1 1 d . . .
O52 O 0.3097(3) 0.8323(5) 0.06899(15) 0.0749(17) Uani 1 1 d . A .
C63 C 0.3850(3) 0.7427(4) 0.38297(19) 0.0349(14) Uani 1 1 d . . .
C21 C 0.1307(3) 0.9847(4) 0.23638(18) 0.0289(13) Uani 1 1 d . . .
O53 O 0.4244(2) 0.6758(4) 0.46026(15) 0.0611(14) Uani 1 1 d . . .
C13 C 0.3282(3) 0.7683(4) 0.34471(17) 0.0262(12) Uani 1 1 d . A .
C22 C 0.2465(3) 0.7472(4) 0.18160(18) 0.0296(13) Uani 1 1 d . A .
C31 C 0.0684(3) 1.0344(5) 0.2162(2) 0.0351(14) Uani 1 1 d . A .
C13A C 0.5173(3) 0.7728(4) 0.25635(19) 0.0279(12) Uani 1 1 d . . .
H13E H 0.5500 0.7276 0.2487 0.033 Uiso 1 1 calc R . .
H13F H 0.5327 0.7803 0.2904 0.033 Uiso 1 1 calc R . .
C2A C 0.5412(3) 0.8030(5) 0.16011(19) 0.0357(14) Uani 1 1 d . . .
H2A1 H 0.5878 0.8309 0.1669 0.043 Uiso 1 1 calc R . .
H2A2 H 0.5454 0.7358 0.1741 0.043 Uiso 1 1 calc R . .
C14A C 0.4462(3) 0.7215(4) 0.2413(2) 0.0334(13) Uani 1 1 d . . .
H14E H 0.4126 0.7653 0.2488 0.040 Uiso 1 1 calc R . .
H14F H 0.4306 0.7107 0.2075 0.040 Uiso 1 1 calc R . .
O42 O 0.2508(3) 0.6481(5) 0.07026(17) 0.0791(17) Uani 1 1 d . . .
C15A C 0.4498(3) 0.6206(4) 0.2663(2) 0.0373(14) Uani 1 1 d . . .
H15C H 0.4863 0.5794 0.2609 0.045 Uiso 1 1 calc R . .
H15D H 0.4624 0.6325 0.3000 0.045 Uiso 1 1 calc R . .
C23 C 0.2553(3) 0.7492(4) 0.34496(17) 0.0263(12) Uani 1 1 d . A .
C32 C 0.2386(3) 0.6793(5) 0.14500(18) 0.0337(14) Uani 1 1 d . . .
C41 C 0.0530(3) 1.1308(5) 0.2334(2) 0.0423(15) Uani 1 1 d . . .
C43 C 0.3009(3) 0.6780(4) 0.42509(19) 0.0386(15) Uani 1 1 d . A .
C12 C 0.2771(3) 0.8506(4) 0.17982(17) 0.0284(12) Uani 1 1 d . . .
C1A C 0.4986(3) 0.8705(4) 0.18157(18) 0.0324(13) Uani 1 1 d . . .
H1A1 H 0.4988 0.9387 0.1693 0.039 Uiso 1 1 calc R . .
H1A2 H 0.4507 0.8467 0.1707 0.039 Uiso 1 1 calc R . .
C51 C 0.1105(3) 1.1798(4) 0.2748(2) 0.0390(15) Uani 1 1 d . A .
C11 C 0.1873(3) 1.0333(4) 0.27727(18) 0.0265(12) Uani 1 1 d . A .
C5A C 0.5982(3) 0.9099(4) 0.25465(19) 0.0314(13) Uani 1 1 d . . .
H5A1 H 0.6118 0.9095 0.2888 0.038 Uiso 1 1 calc R . .
H5A2 H 0.6269 0.8602 0.2455 0.038 Uiso 1 1 calc R . .
C7A C 0.6924(3) 1.0350(5) 0.2581(2) 0.0519(17) Uani 1 1 d . . .
H7A1 H 0.7168 0.9820 0.2472 0.062 Uiso 1 1 calc R . .
H7A2 H 0.7018 1.0989 0.2452 0.062 Uiso 1 1 calc R . .
C52 C 0.2913(3) 0.8099(6) 0.10290(19) 0.0491(19) Uani 1 1 d . . .
C62 C 0.2970(3) 0.8788(5) 0.14127(18) 0.0347(14) Uani 1 1 d . A .
C53 C 0.3759(3) 0.6991(5) 0.42492(19) 0.0390(15) Uani 1 1 d . A .
C6A C 0.6138(3) 1.0139(5) 0.2388(2) 0.0376(14) Uani 1 1 d . . .
H6A1 H 0.5887 1.0653 0.2501 0.045 Uiso 1 1 calc R . .
H6A2 H 0.5982 1.0168 0.2046 0.045 Uiso 1 1 calc R . .
C8A C 0.7221(3) 1.0404(5) 0.3120(2) 0.0501(17) Uani 1 1 d . . .
H8A1 H 0.6965 1.0899 0.3235 0.075 Uiso 1 1 calc R . .
H8A2 H 0.7704 1.0596 0.3213 0.075 Uiso 1 1 calc R . .
H8A3 H 0.7179 0.9751 0.3252 0.075 Uiso 1 1 calc R . .
C4A C 0.5483(4) 0.7340(6) 0.0829(2) 0.064(2) Uani 1 1 d . . .
H4A1 H 0.5926 0.7661 0.0875 0.096 Uiso 1 1 calc R . .
H4A2 H 0.5229 0.7304 0.0498 0.096 Uiso 1 1 calc R . .
H4A3 H 0.5556 0.6666 0.0959 0.096 Uiso 1 1 calc R . .
C16A C 0.3814(3) 0.5626(5) 0.2498(3) 0.0564(19) Uani 1 1 d . . .
H16D H 0.3453 0.6023 0.2557 0.085 Uiso 1 1 calc R . .
H16E H 0.3864 0.4994 0.2666 0.085 Uiso 1 1 calc R . .
H16F H 0.3692 0.5493 0.2166 0.085 Uiso 1 1 calc R . .
C9A C 0.4733(3) 0.9531(4) 0.2472(2) 0.0371(14) Uani 1 1 d . . .
H9A1 H 0.4760 1.0170 0.2317 0.045 Uiso 1 1 calc R . .
H9A2 H 0.4257 0.9285 0.2343 0.045 Uiso 1 1 calc R . .
C10A C 0.4883(4) 0.9737(6) 0.2996(3) 0.0578(19) Uani 1 1 d . B .
H10E H 0.5343 1.0037 0.3126 0.069 Uiso 1 1 calc R . .
H10F H 0.4878 0.9102 0.3159 0.069 Uiso 1 1 calc R . .
C42 C 0.2586(3) 0.7051(6) 0.1041(2) 0.0480(17) Uani 1 1 d . A .
C11A C 0.4336(4) 1.0456(7) 0.3070(4) 0.087(3) Uani 1 1 d . . .
H11A H 0.3881 1.0177 0.2898 0.104 Uiso 1 1 calc R B 1
H11B H 0.4380 1.0434 0.3402 0.104 Uiso 1 1 calc R B 1
C3A C 0.5071(4) 0.7950(6) 0.1075(2) 0.0583(19) Uani 1 1 d . . .
H3A1 H 0.4615 0.7642 0.1011 0.070 Uiso 1 1 calc R . .
H3A2 H 0.5002 0.8630 0.0942 0.070 Uiso 1 1 calc R . .
N1B N 0.3272(2) 0.3421(3) 0.07333(14) 0.0251(10) Uani 1 1 d . . .
C5B C 0.3503(3) 0.4396(4) 0.05592(18) 0.0292(12) Uani 1 1 d . . .
H5B1 H 0.3175 0.4928 0.0567 0.035 Uiso 1 1 calc R . .
H5B2 H 0.3954 0.4587 0.0779 0.035 Uiso 1 1 calc R . .
C13B C 0.3277(3) 0.3627(4) 0.12408(17) 0.0262(12) Uani 1 1 d . . .
H13G H 0.3758 0.3691 0.1442 0.031 Uiso 1 1 calc R . .
H13H H 0.3050 0.4275 0.1245 0.031 Uiso 1 1 calc R . .
C1B C 0.2550(3) 0.3111(4) 0.04201(17) 0.0269(12) Uani 1 1 d . . .
H1B1 H 0.2577 0.2925 0.0113 0.032 Uiso 1 1 calc R . .
H1B2 H 0.2408 0.2511 0.0554 0.032 Uiso 1 1 calc R . .
C15B C 0.3075(3) 0.2992(5) 0.19742(19) 0.0375(14) Uani 1 1 d . . .
H15E H 0.2932 0.3671 0.2029 0.045 Uiso 1 1 calc R . .
H15F H 0.3574 0.2934 0.2134 0.045 Uiso 1 1 calc R . .
C3B C 0.1265(3) 0.3458(5) 0.01622(19) 0.0364(14) Uani 1 1 d . . .
H3B1 H 0.1221 0.3088 -0.0126 0.044 Uiso 1 1 calc R . .
H3B2 H 0.1194 0.2983 0.0391 0.044 Uiso 1 1 calc R . .
C9B C 0.3763(3) 0.2539(4) 0.07265(19) 0.0309(13) Uani 1 1 d . . .
H9B1 H 0.3597 0.1936 0.0844 0.037 Uiso 1 1 calc R . .
H9B2 H 0.3732 0.2408 0.0401 0.037 Uiso 1 1 calc R . .
C2B C 0.1992(3) 0.3917(4) 0.03529(19) 0.0336(13) Uani 1 1 d . . .
H2B1 H 0.2049 0.4429 0.0135 0.040 Uiso 1 1 calc R . .
H2B2 H 0.2046 0.4246 0.0653 0.040 Uiso 1 1 calc R . .
C6B C 0.3563(3) 0.4361(4) 0.0068(2) 0.0354(14) Uani 1 1 d . . .
H6B1 H 0.3122 0.4144 -0.0156 0.042 Uiso 1 1 calc R . .
H6B2 H 0.3919 0.3874 0.0060 0.042 Uiso 1 1 calc R . .
C10B C 0.4522(3) 0.2697(5) 0.1010(2) 0.0443(16) Uani 1 1 d . . .
H10G H 0.4701 0.3275 0.0884 0.053 Uiso 1 1 calc R . .
H10H H 0.4559 0.2851 0.1334 0.053 Uiso 1 1 calc R . .
C14B C 0.2923(3) 0.2831(4) 0.1451(2) 0.0368(14) Uani 1 1 d . . .
H14G H 0.2423 0.2858 0.1293 0.044 Uiso 1 1 calc R . .
H14H H 0.3085 0.2162 0.1397 0.044 Uiso 1 1 calc R . .
C16B C 0.2692(4) 0.2216(5) 0.2178(2) 0.0549(18) Uani 1 1 d . . .
H16G H 0.2198 0.2312 0.2041 0.082 Uiso 1 1 calc R . .
H16H H 0.2824 0.2303 0.2514 0.082 Uiso 1 1 calc R . .
H16I H 0.2814 0.1543 0.2109 0.082 Uiso 1 1 calc R . .
C11B C 0.4963(4) 0.1775(6) 0.1002(3) 0.060(2) Uani 1 1 d . . .
H11C H 0.4942 0.1637 0.0679 0.072 Uiso 1 1 calc R . .
H11D H 0.4773 0.1190 0.1116 0.072 Uiso 1 1 calc R . .
C4B C 0.0713(3) 0.4288(6) 0.0063(2) 0.0517(18) Uani 1 1 d . . .
H4B1 H 0.0740 0.4627 0.0352 0.078 Uiso 1 1 calc R . .
H4B2 H 0.0259 0.3991 -0.0071 0.078 Uiso 1 1 calc R . .
H4B3 H 0.0793 0.4770 -0.0155 0.078 Uiso 1 1 calc R . .
C7B C 0.3755(4) 0.5407(5) -0.0069(3) 0.062(2) Uani 1 1 d . . .
H7B1 H 0.4197 0.5615 0.0155 0.074 Uiso 1 1 calc R . .
H7B2 H 0.3403 0.5892 -0.0051 0.074 Uiso 1 1 calc R . .
C12B C 0.5718(3) 0.1921(6) 0.1303(3) 0.063(2) Uani 1 1 d . . .
H12J H 0.5889 0.2548 0.1218 0.095 Uiso 1 1 calc R . .
H12K H 0.5993 0.1367 0.1250 0.095 Uiso 1 1 calc R . .
H12L H 0.5749 0.1940 0.1630 0.095 Uiso 1 1 calc R . .
C8B C 0.3813(5) 0.5436(6) -0.0562(3) 0.086(3) Uani 1 1 d . . .
H8B1 H 0.4209 0.5043 -0.0569 0.129 Uiso 1 1 calc R . .
H8B2 H 0.3869 0.6127 -0.0647 0.129 Uiso 1 1 calc R . .
H8B3 H 0.3396 0.5158 -0.0783 0.129 Uiso 1 1 calc R . .
N1C N 0.3329(3) 0.3459(4) 0.48159(17) 0.0421(13) Uani 1 1 d . . .
C3C C 0.1315(4) 0.3639(7) 0.4189(3) 0.069(2) Uani 1 1 d . . .
H3C1 H 0.1243 0.4364 0.4134 0.083 Uiso 1 1 calc R C 1
H3C2 H 0.1331 0.3311 0.3902 0.083 Uiso 1 1 calc R C 1
C4C C 0.0797(8) 0.3203(10) 0.4356(5) 0.163(6) Uani 1 1 d . C .
H4C1 H 0.0892 0.3376 0.4683 0.245 Uiso 1 1 calc R . .
H4C2 H 0.0802 0.2478 0.4324 0.245 Uiso 1 1 calc R . .
H4C3 H 0.0346 0.3460 0.4176 0.245 Uiso 1 1 calc R . .
C11C C 0.3279(6) 0.4776(7) 0.5974(3) 0.088(3) Uani 1 1 d . . .
H11E H 0.3140 0.5451 0.6038 0.106 Uiso 1 1 calc R C 1
H11F H 0.2920 0.4314 0.6001 0.106 Uiso 1 1 calc R C 1
C12C C 0.3880(6) 0.4541(11) 0.6340(4) 0.133(5) Uani 1 1 d . C .
H12G H 0.4207 0.5090 0.6385 0.199 Uiso 1 1 calc R . .
H12H H 0.4083 0.3932 0.6265 0.199 Uiso 1 1 calc R . .
H12I H 0.3765 0.4438 0.6624 0.199 Uiso 1 1 calc R . .


_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
Cl31 C31 1.850(7) . ?
C71 N71 1.27(2) . ?
C71 C61 1.310(15) . ?
Cl32 C32 1.875(8) . ?
C72 N72 1.30(3) . ?
C72 C62 1.22(2) . ?
Cl33 C33 1.829(8) . ?
C73 N73 1.22(3) . ?
C73 C63 1.30(2) . ?
Cl61 C61 1.934(9) . ?
C81 N81 1.13(4) . ?
C81 C31 1.29(3) . ?
Cl62 C62 1.916(8) . ?
C82 N82 1.13(3) . ?
C82 C32 1.27(2) . ?
Cl63 C63 1.840(8) . ?
C83 N83 1.09(3) . ?
C83 C33 1.37(2) . ?
C12A C11A 1.302(15) . ?
C12E C11A 1.34(2) . ?
C1C C2C 1.49(2) . ?
C1C N1C 1.526(14) . ?
C2C C3C 1.523(13) . ?
C1D N1C 1.51(2) . ?
C1D C2D 1.54(4) . ?
C2D C3C 1.58(2) . ?
C5C N1C 1.518(15) . ?
C5C C6C 1.59(2) . ?
C6C C7C 1.536(18) . ?
C5D C6D 1.47(3) . ?
C5D N1C 1.58(2) . ?
C6D C7C 1.523(19) . ?
C9C C10C 1.53(2) . ?
C9C N1C 1.636(13) . ?
C10C C11C 1.415(15) . ?
C9D N1C 1.426(14) . ?
C9D C10D 1.48(3) . ?
C10D C11C 1.56(2) . ?
C13C N1C 1.444(12) . ?
C13C C14C 1.505(19) . ?
C14C C15C 1.561(18) . ?
C13D C14D 1.54(2) . ?
C13D N1C 1.643(17) . ?
C14D C15C 1.277(18) . ?
C15C C16C 1.446(13) . ?
C7C C8C 1.513(13) . ?
Cr O11 1.965(4) . ?
Cr O21 1.969(4) . ?
Cr O12 1.975(4) . ?
Cr O13 1.976(3) . ?
Cr O22 1.977(3) . ?
Cr O23 1.978(3) . ?
O21 C21 1.292(6) . ?
O23 C23 1.289(6) . ?
O22 C22 1.284(6) . ?
O11 C11 1.292(6) . ?
O13 C13 1.296(6) . ?
O12 C12 1.286(6) . ?
N1A C1A 1.511(7) . ?
N1A C13A 1.525(7) . ?
N1A C5A 1.528(6) . ?
N1A C9A 1.535(7) . ?
O43 C43 1.232(7) . ?
O51 C51 1.230(7) . ?
O41 C41 1.222(7) . ?
C33 C23 1.387(7) . ?
C33 C43 1.428(8) . ?
C61 C11 1.372(8) . ?
C61 C51 1.461(8) . ?
O52 C52 1.223(7) . ?
C63 C13 1.378(7) . ?
C63 C53 1.444(8) . ?
C21 C31 1.375(8) . ?
C21 C11 1.522(8) . ?
O53 C53 1.228(7) . ?
C13 C23 1.498(8) . ?
C22 C32 1.382(8) . ?
C22 C12 1.504(8) . ?
C31 C41 1.440(9) . ?
C13A C14A 1.520(7) . ?
C2A C3A 1.506(8) . ?
C2A C1A 1.516(8) . ?
C14A C15A 1.514(8) . ?
O42 C42 1.230(8) . ?
C15A C16A 1.518(8) . ?
C32 C42 1.446(8) . ?
C41 C51 1.542(9) . ?
C43 C53 1.544(9) . ?
C12 C62 1.388(7) . ?
C5A C6A 1.514(8) . ?
C7A C8A 1.531(9) . ?
C7A C6A 1.533(8) . ?
C52 C62 1.438(9) . ?
C52 C42 1.536(10) . ?
C4A C3A 1.506(10) . ?
C9A C10A 1.520(9) . ?
C10A C11A 1.525(10) . ?
N1B C5B 1.515(7) . ?
N1B C1B 1.515(6) . ?
N1B C9B 1.531(7) . ?
N1B C13B 1.539(6) . ?
C5B C6B 1.514(7) . ?
C13B C14B 1.514(7) . ?
C1B C2B 1.514(7) . ?
C15B C14B 1.511(8) . ?
C15B C16B 1.523(8) . ?
C3B C4B 1.521(8) . ?
C3B C2B 1.520(8) . ?
C9B C10B 1.511(8) . ?
C6B C7B 1.522(8) . ?
C10B C11B 1.511(9) . ?
C11B C12B 1.514(10) . ?
C7B C8B 1.516(10) . ?
C3C C4C 1.420(13) . ?
C11C C12C 1.385(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
N71 C71 C61 177.6(18) . . ?
N72 C72 C62 177.0(16) . . ?
N73 C73 C63 171.3(19) . . ?
N81 C81 C31 178(4) . . ?
N82 C82 C32 176(2) . . ?
N83 C83 C33 174(3) . . ?
C2C C1C N1C 121.0(13) . . ?
C1C C2C C3C 110.8(12) . . ?
N1C C1D C2D 112.2(19) . . ?
C1D C2D C3C 109.3(18) . . ?
N1C C5C C6C 111.6(12) . . ?
C7C C6C C5C 109.3(10) . . ?
C6D C5D N1C 123.7(19) . . ?
C5D C6D C7C 105.7(16) . . ?
C10C C9C N1C 117.8(10) . . ?
C11C C10C C9C 107.9(14) . . ?
N1C C9D C10D 112.2(15) . . ?
C9D C10D C11C 124.3(19) . . ?
N1C C13C C14C 110.6(10) . . ?
C13C C14C C15C 116.4(12) . . ?
C14D C13D N1C 115.3(12) . . ?
C15C C14D C13D 116.8(16) . . ?
C14D C15C C16C 138.7(13) . . ?
C14D C15C C14C 38.6(8) . . ?
C16C C15C C14C 105.4(10) . . ?
C8C C7C C6D 87.7(11) . . ?
C8C C7C C6C 129.0(10) . . ?
C6D C7C C6C 43.9(9) . . ?
O11 Cr O21 82.24(15) . . ?
O11 Cr O12 92.61(15) . . ?
O21 Cr O12 91.81(15) . . ?
O11 Cr O13 92.02(15) . . ?
O21 Cr O13 171.88(15) . . ?
O12 Cr O13 94.19(15) . . ?
O11 Cr O22 170.83(15) . . ?
O21 Cr O22 90.63(15) . . ?
O12 Cr O22 81.80(15) . . ?
O13 Cr O22 95.63(15) . . ?
O11 Cr O23 91.96(15) . . ?
O21 Cr O23 92.74(15) . . ?
O12 Cr O23 173.95(15) . . ?
O13 Cr O23 81.68(15) . . ?
O22 Cr O23 94.16(15) . . ?
C21 O21 Cr 114.5(3) . . ?
C23 O23 Cr 113.9(3) . . ?
C22 O22 Cr 114.1(3) . . ?
C11 O11 Cr 114.6(3) . . ?
C13 O13 Cr 113.8(3) . . ?
C12 O12 Cr 113.6(3) . . ?
C1A N1A C13A 111.0(4) . . ?
C1A N1A C5A 111.1(4) . . ?
C13A N1A C5A 106.5(4) . . ?
C1A N1A C9A 106.4(4) . . ?
C13A N1A C9A 110.7(4) . . ?
C5A N1A C9A 111.2(4) . . ?
C83 C33 C23 122.7(9) . . ?
C83 C33 C43 115.4(9) . . ?
C23 C33 C43 121.8(5) . . ?
C83 C33 Cl33 6.9(9) . . ?
C23 C33 Cl33 117.9(4) . . ?
C43 C33 Cl33 120.2(4) . . ?
C71 C61 C11 121.9(8) . . ?
C71 C61 C51 117.4(7) . . ?
C11 C61 C51 120.6(5) . . ?
C71 C61 Cl61 4.3(6) . . ?
C11 C61 Cl61 117.7(5) . . ?
C51 C61 Cl61 121.7(4) . . ?
C73 C63 C13 123.3(9) . . ?
C73 C63 C53 115.6(9) . . ?
C13 C63 C53 120.9(5) . . ?
C73 C63 Cl63 10.3(8) . . ?
C13 C63 Cl63 118.9(5) . . ?
C53 C63 Cl63 120.0(4) . . ?
O21 C21 C31 125.8(5) . . ?
O21 C21 C11 114.2(4) . . ?
C31 C21 C11 120.0(5) . . ?
O13 C13 C63 124.4(5) . . ?
O13 C13 C23 114.6(4) . . ?
C63 C13 C23 121.0(5) . . ?
O22 C22 C32 125.4(5) . . ?
O22 C22 C12 114.4(5) . . ?
C32 C22 C12 120.1(5) . . ?
C81 C31 C21 121.5(16) . . ?
C81 C31 C41 116.2(17) . . ?
C21 C31 C41 122.3(6) . . ?
C81 C31 Cl31 5.0(19) . . ?
C21 C31 Cl31 116.6(7) . . ?
C41 C31 Cl31 121.1(5) . . ?
C14A C13A N1A 116.9(4) . . ?
C3A C2A C1A 110.6(5) . . ?
C15A C14A C13A 110.6(4) . . ?
C16A C15A C14A 112.7(5) . . ?
O23 C23 C33 124.9(5) . . ?
O23 C23 C13 115.2(4) . . ?
C33 C23 C13 119.9(5) . . ?
C82 C32 C22 123.8(9) . . ?
C82 C32 C42 114.5(9) . . ?
C22 C32 C42 121.6(6) . . ?
C82 C32 Cl32 6.4(8) . . ?
C22 C32 Cl32 117.7(5) . . ?
C42 C32 Cl32 120.6(5) . . ?
O41 C41 C31 124.1(6) . . ?
O41 C41 C51 118.3(6) . . ?
C31 C41 C51 117.6(5) . . ?
O43 C43 C33 123.5(6) . . ?
O43 C43 C53 118.5(5) . . ?
C33 C43 C53 118.0(5) . . ?
O12 C12 C62 124.3(5) . . ?
O12 C12 C22 115.5(4) . . ?
C62 C12 C22 120.2(5) . . ?
N1A C1A C2A 116.7(4) . . ?
O51 C51 C61 122.3(6) . . ?
O51 C51 C41 119.0(6) . . ?
C61 C51 C41 118.7(5) . . ?
O11 C11 C61 124.9(5) . . ?
O11 C11 C21 114.4(5) . . ?
C61 C11 C21 120.7(5) . . ?
C6A C5A N1A 115.0(4) . . ?
C8A C7A C6A 114.5(5) . . ?
O52 C52 C62 122.8(7) . . ?
O52 C52 C42 119.0(6) . . ?
C62 C52 C42 118.1(5) . . ?
C72 C62 C12 126.3(9) . . ?
C72 C62 C52 111.9(9) . . ?
C12 C62 C52 121.7(6) . . ?
C72 C62 Cl62 10.4(7) . . ?
C12 C62 Cl62 116.8(5) . . ?
C52 C62 Cl62 121.5(5) . . ?
O53 C53 C63 123.9(6) . . ?
O53 C53 C43 117.8(5) . . ?
C63 C53 C43 118.3(5) . . ?
C5A C6A C7A 109.9(5) . . ?
C10A C9A N1A 115.8(5) . . ?
C9A C10A C11A 110.2(7) . . ?
O42 C42 C32 123.8(7) . . ?
O42 C42 C52 118.0(6) . . ?
C32 C42 C52 118.2(5) . . ?
C12A C11A C12E 92.8(15) . . ?
C12A C11A C10A 120.1(9) . . ?
C12E C11A C10A 124.4(14) . . ?
C4A C3A C2A 114.1(6) . . ?
C5B N1B C1B 111.0(4) . . ?
C5B N1B C9B 111.4(4) . . ?
C1B N1B C9B 106.7(4) . . ?
C5B N1B C13B 106.5(4) . . ?
C1B N1B C13B 110.9(4) . . ?
C9B N1B C13B 110.4(4) . . ?
C6B C5B N1B 115.9(4) . . ?
C14B C13B N1B 115.6(4) . . ?
C2B C1B N1B 115.0(4) . . ?
C14B C15B C16B 111.2(5) . . ?
C4B C3B C2B 110.4(5) . . ?
C10B C9B N1B 115.8(5) . . ?
C1B C2B C3B 111.1(5) . . ?
C5B C6B C7B 109.9(5) . . ?
C11B C10B C9B 112.3(5) . . ?
C15B C14B C13B 111.5(5) . . ?
C10B C11B C12B 112.1(6) . . ?
C6B C7B C8B 113.0(6) . . ?
C9D N1C C13C 72.9(8) . . ?
C9D N1C C1D 120.3(11) . . ?
C13C N1C C1D 143.0(11) . . ?
C9D N1C C5C 142.7(9) . . ?
C13C N1C C5C 119.5(8) . . ?
C1D N1C C5C 72.7(12) . . ?
C9D N1C C1C 99.4(10) . . ?
C13C N1C C1C 113.4(9) . . ?
C1D N1C C1C 35.2(7) . . ?
C5C N1C C1C 105.5(10) . . ?
C9D N1C C5D 116.1(12) . . ?
C13C N1C C5D 97.0(11) . . ?
C1D N1C C5D 105.1(15) . . ?
C5C N1C C5D 33.5(8) . . ?
C1C N1C C5D 139.0(13) . . ?
C9D N1C C9C 39.3(6) . . ?
C13C N1C C9C 106.1(7) . . ?
C1D N1C C9C 102.5(9) . . ?
C5C N1C C9C 106.4(8) . . ?
C1C N1C C9C 104.8(7) . . ?
C5D N1C C9C 91.7(8) . . ?
C9D N1C C13D 107.4(9) . . ?
C13C N1C C13D 42.8(6) . . ?
C1D N1C C13D 102.4(10) . . ?
C5C N1C C13D 102.7(9) . . ?
C1C N1C C13D 83.4(8) . . ?
C5D N1C C13D 103.6(9) . . ?
C9C N1C C13D 146.1(8) . . ?
C4C C3C C2C 100.1(11) . . ?
C4C C3C C2D 139.6(12) . . ?
C2C C3C C2D 42.5(8) . . ?
C12C C11C C10C 123.5(12) . . ?
C12C C11C C10D 114.1(11) . . ?
C10C C11C C10D 35.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        24.10
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_Compound
_database_code_depnum_ccdc_archive 'CCDC 1052897'
_audit_update_record             
;
2015-03-09 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H44 Cl N O6 P2'
_chemical_formula_sum            'C55 H44 Cl N O6 P2'
_chemical_formula_weight         912.30

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9874(5)
_cell_length_b                   11.0867(11)
_cell_length_c                   12.2489(9)
_cell_angle_alpha                88.863(8)
_cell_angle_beta                 68.550(6)
_cell_angle_gamma                66.460(7)
_cell_volume                     1144.57(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3699
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      28.79

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25370
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.79
_reflns_number_total             5937
_reflns_number_gt                3284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.1639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5937
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.6196(3) 0.2329(3) 0.4843(2) 0.0644(6) Uani 0.50 1 d P . .
C4 C 0.6059(12) 0.2035(9) 0.4726(9) 0.048(3) Uiso 0.50 1 d P . .
N1 N 0.6499(7) 0.2915(6) 0.4603(5) 0.0741(18) Uani 0.50 1 d P . .
C1 C 0.6671(3) -0.0279(2) 0.43056(19) 0.0415(5) Uani 1 1 d . . .
C1A C 0.3060(3) 0.6747(2) 0.22483(18) 0.0376(5) Uani 1 1 d . . .
C2 C 0.5542(3) 0.1025(2) 0.4893(2) 0.0417(5) Uani 1 1 d . . .
C2A C 0.1514(3) 0.6854(2) 0.2554(2) 0.0466(6) Uani 1 1 d . . .
H2 H 0.0823 0.7495 0.2278 0.056 Uiso 1 1 calc R . .
C3 C 0.3905(3) 0.1395(2) 0.55415(19) 0.0422(5) Uani 1 1 d . . .
C3A C 0.1022(3) 0.6011(3) 0.3264(2) 0.0549(7) Uani 1 1 d . . .
H3 H -0.0001 0.6079 0.3467 0.066 Uiso 1 1 calc R . .
C4A C 0.2052(4) 0.5063(3) 0.3675(2) 0.0601(7) Uani 1 1 d . . .
H4 H 0.1710 0.4502 0.4163 0.072 Uiso 1 1 calc R . .
C5A C 0.3575(3) 0.4937(3) 0.3371(2) 0.0600(7) Uani 1 1 d . . .
H5 H 0.4261 0.4287 0.3645 0.072 Uiso 1 1 calc R . .
C6A C 0.4084(3) 0.5771(2) 0.2664(2) 0.0486(6) Uani 1 1 d . . .
H6 H 0.5114 0.5685 0.2460 0.058 Uiso 1 1 calc R . .
C7A C 0.5756(3) 0.7346(2) 0.07928(19) 0.0394(5) Uani 1 1 d . . .
C8A C 0.6563(3) 0.7274(2) 0.1527(2) 0.0494(6) Uani 1 1 d . . .
H8 H 0.6008 0.7499 0.2344 0.059 Uiso 1 1 calc R . .
C9A C 0.8191(3) 0.6868(3) 0.1043(3) 0.0610(7) Uani 1 1 d . . .
H9 H 0.8729 0.6818 0.1534 0.073 Uiso 1 1 calc R . .
C10A C 0.9008(3) 0.6540(3) -0.0166(3) 0.0671(8) Uani 1 1 d . . .
H10 H 1.0099 0.6279 -0.0489 0.080 Uiso 1 1 calc R . .
C11A C 0.8237(3) 0.6592(3) -0.0903(3) 0.0658(8) Uani 1 1 d . . .
H11 H 0.8804 0.6363 -0.1719 0.079 Uiso 1 1 calc R . .
C12A C 0.6609(3) 0.6988(3) -0.0429(2) 0.0531(7) Uani 1 1 d . . .
H12 H 0.6086 0.7014 -0.0926 0.057(8) Uani 1 1 calc R . .
C13A C 0.2914(3) 0.8239(2) 0.02602(19) 0.0392(5) Uani 1 1 d . . .
C14A C 0.2925(3) 0.7186(3) -0.0358(2) 0.0509(6) Uani 1 1 d . . .
H14 H 0.3241 0.6344 -0.0133 0.061 Uiso 1 1 calc R . .
C15A C 0.2461(3) 0.7406(3) -0.1309(2) 0.0568(7) Uani 1 1 d . . .
H15 H 0.2467 0.6710 -0.1725 0.068 Uiso 1 1 calc R . .
C16A C 0.1991(3) 0.8660(3) -0.1638(2) 0.0576(7) Uani 1 1 d . . .
H16 H 0.1684 0.8804 -0.2278 0.069 Uiso 1 1 calc R . .
C17A C 0.1974(3) 0.9690(3) -0.1028(2) 0.0602(7) Uani 1 1 d . . .
H17 H 0.1651 1.0530 -0.1255 0.072 Uiso 1 1 calc R . .
C18A C 0.2433(3) 0.9490(2) -0.0076(2) 0.0498(6) Uani 1 1 d . . .
H18 H 0.2417 1.0195 0.0336 0.060 Uiso 1 1 calc R . .
C19A C 0.2816(2) 0.9484(2) 0.23863(18) 0.0360(5) Uani 1 1 d . . .
C20A C 0.3704(3) 1.0207(2) 0.2305(2) 0.0460(6) Uani 1 1 d . . .
H20 H 0.4746 0.9889 0.1755 0.055 Uiso 1 1 calc R . .
C21A C 0.3032(3) 1.1397(2) 0.3044(2) 0.0543(6) Uani 1 1 d . . .
H21 H 0.3624 1.1879 0.2995 0.065 Uiso 1 1 calc R . .
C22A C 0.1497(3) 1.1868(3) 0.3848(2) 0.0600(7) Uani 1 1 d . . .
H22 H 0.1057 1.2668 0.4346 0.072 Uiso 1 1 calc R . .
C23A C 0.0600(3) 1.1180(3) 0.3930(2) 0.0598(7) Uani 1 1 d . . .
H23 H -0.0447 1.1518 0.4474 0.072 Uiso 1 1 calc R . .
C24A C 0.1249(3) 0.9982(2) 0.3206(2) 0.0482(6) Uani 1 1 d . . .
H24 H 0.0643 0.9510 0.3265 0.058 Uiso 1 1 calc R . .
O1 O 0.80784(19) -0.05834(18) 0.36821(15) 0.0598(5) Uani 1 1 d . . .
O2 O 0.2903(2) 0.25467(17) 0.60029(16) 0.0613(5) Uani 1 1 d . . .
O1W O 0.7758(3) 0.4767(3) 0.3251(2) 0.0910(8) Uani 1 1 d . . .
P1A P 0.36388(7) 0.79408(6) 0.14272(5) 0.03607(18) Uani 1 1 d . . .
H1A H 0.743(4) 0.558(4) 0.358(3) 0.099(12) Uiso 1 1 d . . .
H2A H 0.722(5) 0.444(4) 0.378(4) 0.127(17) Uiso 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
Cl1 N1 0.827(5) . ?
Cl1 C2 1.801(3) . ?
C4 N1 1.206(9) . ?
C4 C2 1.392(9) . ?
C1 O1 1.232(3) . ?
C1 C2 1.424(3) . ?
C1 C3 1.542(3) 2_656 ?
C1A C6A 1.397(3) . ?
C1A C2A 1.403(3) . ?
C1A P1A 1.797(2) . ?
C2 C3 1.414(3) . ?
C2A C3A 1.376(3) . ?
C2A H2 0.9300 . ?
C3 O2 1.243(3) . ?
C3 C1 1.542(3) 2_656 ?
C3A C4A 1.382(4) . ?
C3A H3 0.9300 . ?
C4A C5A 1.375(4) . ?
C4A H4 0.9300 . ?
C5A C6A 1.373(3) . ?
C5A H5 0.9300 . ?
C6A H6 0.9300 . ?
C7A C8A 1.393(3) . ?
C7A C12A 1.394(3) . ?
C7A P1A 1.793(2) . ?
C8A C9A 1.385(3) . ?
C8A H8 0.9300 . ?
C9A C10A 1.375(4) . ?
C9A H9 0.9300 . ?
C10A C11A 1.372(4) . ?
C10A H10 0.9300 . ?
C11A C12A 1.387(4) . ?
C11A H11 0.9300 . ?
C12A H12 0.9300 . ?
C13A C18A 1.384(3) . ?
C13A C14A 1.398(3) . ?
C13A P1A 1.795(2) . ?
C14A C15A 1.387(3) . ?
C14A H14 0.9300 . ?
C15A C16A 1.382(4) . ?
C15A H15 0.9300 . ?
C16A C17A 1.368(4) . ?
C16A H16 0.9300 . ?
C17A C18A 1.385(3) . ?
C17A H17 0.9300 . ?
C18A H18 0.9300 . ?
C19A C20A 1.392(3) . ?
C19A C24A 1.394(3) . ?
C19A P1A 1.798(2) . ?
C20A C21A 1.381(3) . ?
C20A H20 0.9300 . ?
C21A C22A 1.367(4) . ?
C21A H21 0.9300 . ?
C22A C23A 1.369(4) . ?
C22A H22 0.9300 . ?
C23A C24A 1.381(3) . ?
C23A H23 0.9300 . ?
C24A H24 0.9300 . ?
O1W H1A 0.87(4) . ?
O1W H2A 0.85(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
N1 Cl1 C2 161.5(5) . . ?
N1 C4 C2 178.9(9) . . ?
Cl1 N1 C4 13.3(6) . . ?
O1 C1 C2 124.8(2) . . ?
O1 C1 C3 117.5(2) . 2_656 ?
C2 C1 C3 117.72(19) . 2_656 ?
C6A C1A C2A 119.1(2) . . ?
C6A C1A P1A 121.07(17) . . ?
C2A C1A P1A 119.63(17) . . ?
C4 C2 C3 117.4(4) . . ?
C4 C2 C1 117.5(4) . . ?
C3 C2 C1 124.8(2) . . ?
C4 C2 Cl1 6.3(5) . . ?
C3 C2 Cl1 115.90(18) . . ?
C1 C2 Cl1 119.25(18) . . ?
C3A C2A C1A 119.9(2) . . ?
C3A C2A H2 120.0 . . ?
C1A C2A H2 120.0 . . ?
O2 C3 C2 124.9(2) . . ?
O2 C3 C1 117.8(2) . 2_656 ?
C2 C3 C1 117.29(19) . 2_656 ?
C2A C3A C4A 119.8(2) . . ?
C2A C3A H3 120.1 . . ?
C4A C3A H3 120.1 . . ?
C5A C4A C3A 120.8(2) . . ?
C5A C4A H4 119.6 . . ?
C3A C4A H4 119.6 . . ?
C6A C5A C4A 120.0(2) . . ?
C6A C5A H5 120.0 . . ?
C4A C5A H5 120.0 . . ?
C5A C6A C1A 120.2(2) . . ?
C5A C6A H6 119.9 . . ?
C1A C6A H6 119.9 . . ?
C8A C7A C12A 119.2(2) . . ?
C8A C7A P1A 119.63(17) . . ?
C12A C7A P1A 121.15(18) . . ?
C9A C8A C7A 120.2(2) . . ?
C9A C8A H8 119.9 . . ?
C7A C8A H8 119.9 . . ?
C10A C9A C8A 119.8(3) . . ?
C10A C9A H9 120.1 . . ?
C8A C9A H9 120.1 . . ?
C11A C10A C9A 120.9(2) . . ?
C11A C10A H10 119.5 . . ?
C9A C10A H10 119.5 . . ?
C10A C11A C12A 119.9(3) . . ?
C10A C11A H11 120.1 . . ?
C12A C11A H11 120.1 . . ?
C11A C12A C7A 120.1(3) . . ?
C11A C12A H12 120.0 . . ?
C7A C12A H12 120.0 . . ?
C18A C13A C14A 119.8(2) . . ?
C18A C13A P1A 120.16(17) . . ?
C14A C13A P1A 119.92(18) . . ?
C15A C14A C13A 119.6(2) . . ?
C15A C14A H14 120.2 . . ?
C13A C14A H14 120.2 . . ?
C16A C15A C14A 120.0(2) . . ?
C16A C15A H15 120.0 . . ?
C14A C15A H15 120.0 . . ?
C17A C16A C15A 120.4(2) . . ?
C17A C16A H16 119.8 . . ?
C15A C16A H16 119.8 . . ?
C16A C17A C18A 120.5(3) . . ?
C16A C17A H17 119.7 . . ?
C18A C17A H17 119.7 . . ?
C13A C18A C17A 119.7(2) . . ?
C13A C18A H18 120.1 . . ?
C17A C18A H18 120.1 . . ?
C20A C19A C24A 119.4(2) . . ?
C20A C19A P1A 121.13(17) . . ?
C24A C19A P1A 119.47(16) . . ?
C21A C20A C19A 119.8(2) . . ?
C21A C20A H20 120.1 . . ?
C19A C20A H20 120.1 . . ?
C22A C21A C20A 120.1(2) . . ?
C22A C21A H21 119.9 . . ?
C20A C21A H21 119.9 . . ?
C21A C22A C23A 120.9(2) . . ?
C21A C22A H22 119.5 . . ?
C23A C22A H22 119.5 . . ?
C22A C23A C24A 120.0(2) . . ?
C22A C23A H23 120.0 . . ?
C24A C23A H23 120.0 . . ?
C23A C24A C19A 119.8(2) . . ?
C23A C24A H24 120.1 . . ?
C19A C24A H24 120.1 . . ?
H1A O1W H2A 104(4) . . ?
C7A P1A C13A 109.12(10) . . ?
C7A P1A C1A 110.88(10) . . ?
C13A P1A C1A 109.35(10) . . ?
C7A P1A C19A 108.39(10) . . ?
C13A P1A C19A 108.88(10) . . ?
C1A P1A C19A 110.19(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.79
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.297
_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_Compound
_database_code_depnum_ccdc_archive 'CCDC 1052898'
_audit_update_record             
;
2015-03-09 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H Cl K N O4'
_chemical_formula_sum            'C7 H Cl K N O4'
_chemical_formula_weight         237.64

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'
Cl Cl 0.1484 0.1585 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.0389(13)
_cell_length_b                   17.051(3)
_cell_length_c                   7.1055(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.389(15)
_cell_angle_gamma                90.00
_cell_volume                     833.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3347
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      26.99

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8807
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.99
_reflns_number_total             1801
_reflns_number_gt                1379
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+0.8534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1801
_refine_ls_number_parameters     131
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.064
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.78575(11) 0.93657(4) 1.65155(9) 0.0387(2) Uani 1 1 d . . .
Cl1 Cl 0.74061(13) 0.52876(4) 0.93546(12) 0.0471(3) Uani 1 1 d . . .
O2 O 0.9789(3) 0.56170(11) 1.3257(3) 0.0404(5) Uani 1 1 d . . .
O1 O 1.0935(3) 0.69981(12) 1.4907(3) 0.0399(5) Uani 1 1 d . . .
O3 O 0.6649(4) 0.68309(12) 0.7534(3) 0.0458(6) Uani 1 1 d D . .
O4 O 0.7688(4) 0.82277(12) 0.9162(3) 0.0457(6) Uani 1 1 d . . .
C3 C 0.8177(4) 0.61938(15) 1.0346(4) 0.0301(6) Uani 1 1 d . . .
C4 C 0.7695(4) 0.68554(16) 0.9327(4) 0.0310(6) Uani 1 1 d . . .
C5 C 0.8249(4) 0.76530(15) 1.0186(4) 0.0300(6) Uani 1 1 d . . .
C6 C 0.9356(4) 0.76877(15) 1.2116(4) 0.0275(6) Uani 1 1 d . . .
C1 C 0.9944(4) 0.70155(15) 1.3227(4) 0.0281(6) Uani 1 1 d . . .
C2 C 0.9318(4) 0.62068(15) 1.2312(4) 0.0279(6) Uani 1 1 d . . .
C7 C 0.9819(4) 0.84510(16) 1.2934(4) 0.0306(6) Uani 1 1 d . . .
N1 N 1.0194(4) 0.90644(15) 1.3566(4) 0.0433(7) Uani 1 1 d . . .
H3 H 0.653(5) 0.7293(13) 0.705(5) 0.050(10) Uiso 1 1 d 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
K O4 2.722(2) 1_556 ?
K O2 2.807(2) 4_575 ?
K O1 2.807(2) 4_575 ?
K O2 2.860(2) 2_658 ?
K N1 2.973(3) . ?
K N1 3.014(3) 3_778 ?
K O3 3.314(3) 4_676 ?
K Cl1 3.3691(12) 2_658 ?
K Cl1 3.4495(13) 4_676 ?
K C7 3.510(3) . ?
K K 4.6046(16) 3_778 ?
K K 4.6672(16) 3_678 ?
Cl1 C3 1.736(3) . ?
Cl1 K 3.3691(12) 2_648 ?
Cl1 K 3.4495(13) 4_574 ?
O2 C2 1.215(3) . ?
O2 K 2.807(2) 4_675 ?
O2 K 2.860(2) 2_648 ?
O1 C1 1.247(3) . ?
O1 K 2.807(2) 4_675 ?
O3 C4 1.328(3) . ?
O3 K 3.314(3) 4_574 ?
O3 H3 0.858(18) . ?
O4 C5 1.234(3) . ?
O4 K 2.722(2) 1_554 ?
C3 C4 1.344(4) . ?
C3 C2 1.454(4) . ?
C4 C5 1.507(4) . ?
C5 C6 1.426(4) . ?
C6 C1 1.403(4) . ?
C6 C7 1.434(4) . ?
C1 C2 1.548(4) . ?
C7 N1 1.146(4) . ?
N1 K 3.014(3) 3_778 ?

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 K O2 115.93(7) 1_556 4_575 ?
O4 K O1 66.55(6) 1_556 4_575 ?
O2 K O1 56.95(6) 4_575 4_575 ?
O4 K O2 111.54(7) 1_556 2_658 ?
O2 K O2 69.11(7) 4_575 2_658 ?
O1 K O2 112.22(7) 4_575 2_658 ?
O4 K N1 118.46(8) 1_556 . ?
O2 K N1 82.22(8) 4_575 . ?
O1 K N1 82.02(7) 4_575 . ?
O2 K N1 129.36(7) 2_658 . ?
O4 K N1 137.21(8) 1_556 3_778 ?
O2 K N1 104.33(7) 4_575 3_778 ?
O1 K N1 155.43(7) 4_575 3_778 ?
O2 K N1 69.09(7) 2_658 3_778 ?
N1 K N1 79.46(8) . 3_778 ?
O4 K O3 64.08(7) 1_556 4_676 ?
O2 K O3 128.88(6) 4_575 4_676 ?
O1 K O3 82.77(6) 4_575 4_676 ?
O2 K O3 161.98(6) 2_658 4_676 ?
N1 K O3 60.41(7) . 4_676 ?
N1 K O3 101.69(7) 3_778 4_676 ?
O4 K Cl1 73.27(5) 1_556 2_658 ?
O2 K Cl1 122.48(5) 4_575 2_658 ?
O1 K Cl1 128.99(5) 4_575 2_658 ?
O2 K Cl1 56.25(5) 2_658 2_658 ?
N1 K Cl1 146.80(6) . 2_658 ?
N1 K Cl1 73.30(6) 3_778 2_658 ?
O3 K Cl1 106.82(5) 4_676 2_658 ?
O4 K Cl1 83.74(6) 1_556 4_676 ?
O2 K Cl1 159.05(6) 4_575 4_676 ?
O1 K Cl1 133.30(5) 4_575 4_676 ?
O2 K Cl1 111.92(5) 2_658 4_676 ?
N1 K Cl1 81.80(6) . 4_676 ?
N1 K Cl1 59.33(6) 3_778 4_676 ?
O3 K Cl1 51.30(4) 4_676 4_676 ?
Cl1 K Cl1 68.18(3) 2_658 4_676 ?
O4 K C7 105.45(7) 1_556 . ?
O2 K C7 76.09(7) 4_575 . ?
O1 K C7 64.35(7) 4_575 . ?
O2 K C7 137.29(7) 2_658 . ?
N1 K C7 18.04(7) . . ?
N1 K C7 97.43(7) 3_778 . ?
O3 K C7 57.39(6) 4_676 . ?
Cl1 K C7 160.47(6) 2_658 . ?
Cl1 K C7 92.29(5) 4_676 . ?
O4 K K 142.00(6) 1_556 3_778 ?
O2 K K 94.28(5) 4_575 3_778 ?
O1 K K 120.38(5) 4_575 3_778 ?
O2 K K 100.13(5) 2_658 3_778 ?
N1 K K 40.05(5) . 3_778 ?
N1 K K 39.41(5) 3_778 3_778 ?
O3 K K 79.26(5) 4_676 3_778 ?
Cl1 K K 110.62(3) 2_658 3_778 ?
Cl1 K K 64.79(2) 4_676 3_778 ?
C7 K K 58.04(5) . 3_778 ?
O4 K K 119.21(6) 1_556 3_678 ?
O2 K K 34.92(4) 4_575 3_678 ?
O1 K K 84.47(5) 4_575 3_678 ?
O2 K K 34.19(4) 2_658 3_678 ?
N1 K K 107.89(6) . 3_678 ?
N1 K K 86.00(6) 3_778 3_678 ?
O3 K K 163.79(5) 4_676 3_678 ?
Cl1 K K 89.00(3) 2_658 3_678 ?
Cl1 K K 142.22(3) 4_676 3_678 ?
C7 K K 107.79(5) . 3_678 ?
K K K 98.78(3) 3_778 3_678 ?
C3 Cl1 K 97.62(10) . 2_648 ?
C3 Cl1 K 104.76(10) . 4_574 ?
K Cl1 K 111.82(3) 2_648 4_574 ?
C2 O2 K 121.18(18) . 4_675 ?
C2 O2 K 123.00(19) . 2_648 ?
K O2 K 110.89(7) 4_675 2_648 ?
C1 O1 K 122.08(17) . 4_675 ?
C4 O3 K 118.92(18) . 4_574 ?
C4 O3 H3 110(2) . . ?
K O3 H3 118(3) 4_574 . ?
C5 O4 K 156.6(2) . 1_554 ?
C4 C3 C2 121.9(2) . . ?
C4 C3 Cl1 120.5(2) . . ?
C2 C3 Cl1 117.6(2) . . ?
O3 C4 C3 121.0(2) . . ?
O3 C4 C5 117.3(2) . . ?
C3 C4 C5 121.7(2) . . ?
O4 C5 C6 125.0(3) . . ?
O4 C5 C4 117.1(2) . . ?
C6 C5 C4 117.9(2) . . ?
C1 C6 C5 122.8(2) . . ?
C1 C6 C7 119.9(2) . . ?
C5 C6 C7 117.2(2) . . ?
O1 C1 C6 126.5(2) . . ?
O1 C1 C2 115.6(2) . . ?
C6 C1 C2 117.9(2) . . ?
O2 C2 C3 123.2(2) . . ?
O2 C2 C1 119.0(2) . . ?
C3 C2 C1 117.8(2) . . ?
N1 C7 C6 179.1(3) . . ?
N1 C7 K 53.43(19) . . ?
C6 C7 K 127.33(19) . . ?
C7 N1 K 108.5(2) . . ?
C7 N1 K 150.5(2) . 3_778 ?
K N1 K 100.54(8) . 3_778 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.074
