#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:58:11 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707118.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707118
loop_
_publ_author_name
'Zhang, Kai'
'Du, Shao-Wu'
_publ_section_title
;
 A novel series of giant cobalt-calixarene macrocycles: ring-expansion and
 modulation of pore apertures through recrystallization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6181
_journal_page_last               6187
_journal_paper_doi               10.1039/d1dt00556a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C360 H392 Cl8 Co32 N16 O80 S32, 8(C5 H9 N O)'
_chemical_formula_sum            'C400 H464 Cl8 Co32 N24 O88 S32'
_chemical_formula_weight         10211.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 143.163(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   66.638(2)
_cell_length_b                   51.3655(4)
_cell_length_c                   36.3667(12)
_cell_measurement_reflns_used    39366
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.4670
_cell_measurement_theta_min      2.2650
_cell_volume                     74630(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            214522
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.943
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    6.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_description       block
_exptl_crystal_F_000             20992
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
A solvent mask was calculated and 8584 electrons were found in a volume of 39420Å³ in 25 void per unit cell. This is consistent with the presence of 35[C5H9NO] or 50[C3H7NO] per Formula Unit which account for 8432 or 8528 electrons per unit cell, respectively.
;
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2778
_refine_ls_number_reflns         73304
_refine_ls_number_restraints     680
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38706
_reflns_number_total             73304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00556a2.cif
_cod_data_source_block           Co32-A
_cod_depositor_comments
'Adding full bibliography for 7707115--7707120.cif.'
_cod_original_cell_volume        74630(8)
_cod_database_code               7707118
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.610
_shelx_estimated_absorpt_t_min   0.547
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N11-C155 = N11-C148
 1.47 with sigma of 0.01
 C155-C130 = C136-C130 = C148-C136
 1.54 with sigma of 0.01
 O43-C148
 1.21 with sigma of 0.01
 N12-C203 = N12-C201
 1.47 with sigma of 0.01
 C204-C203 = C201-C202 = C204-C202
 1.54 with sigma of 0.01
 C175-C171
 2.5 with sigma of 0.01
 C199-C197 = C200-C197 = C198-C197
 1.54 with sigma of 0.01
 C199-C200 = C200-C198
 2.51 with sigma of 0.01
 C77-C124 = C174-C124 = C172-C124 = C167-C124
 1.54 with sigma of 0.01
 C172-C174 = C174-C167
 2.51 with sigma of 0.01
 C207-C209 = C209-C208
 2.51 with sigma of 0.01
 C121-C206 = C209-C206 = C207-C206 = C208-C206
 1.54 with sigma of 0.01
 C211-C212 = C212-C210
 2.51 with sigma of 0.01
 C143-N10 = N10-C145
 1.47 with sigma of 0.01
 C105-C168 \\sim C105-C187
 with sigma of 0.02
 C105-C170 \\sim C105-C185
 with sigma of 0.02
 C105-C184 \\sim C105-C186
 with sigma of 0.02
 C140-C191 \\sim C140-C196
 with sigma of 0.02
 C140-C192 \\sim C140-C194
 with sigma of 0.02
 C140-C193 \\sim C140-C195
 with sigma of 0.02
 C126-C179 \\sim C126-C189
 with sigma of 0.02
 C126-C181 \\sim C126-C190
 with sigma of 0.02
 C126-C182 \\sim C126-C188
 with sigma of 0.02
 C206-C207 \\sim C206-C210
 with sigma of 0.02
 C206-C208 \\sim C206-C211
 with sigma of 0.02
 C206-C209 \\sim C206-C212
 with sigma of 0.02
3. Rigid bond restraints
 O43, C148
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C90, C198, C197, C200, C199
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C177 \\sim C122 \\sim C166 \\sim C146: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C105 \\sim C168 \\sim C170 \\sim C184 \\sim C185 \\sim C186 \\sim C187: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C88 \\sim C106 \\sim C153 \\sim C158 \\sim C160: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C127 \\sim C68 \\sim C147 \\sim C161 \\sim C165: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C138 \\sim C118 \\sim C163 \\sim C176 \\sim C178: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
O43 \\sim C148 \\sim C155 \\sim N11 \\sim C130 \\sim C136 \\sim C173: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002
C140 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195 \\sim C196: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C204 \\sim C202 \\sim C201 \\sim C203 \\sim N12 \\sim C205 \\sim O44: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C84 \\sim C131 \\sim C150 \\sim C171 \\sim C175: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C181 \\sim C182 \\sim C179 \\sim C126: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C190 \\sim C188 \\sim C126 \\sim C189: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C197 \\sim C198 \\sim C199 \\sim C200: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C124 \\sim C167 \\sim C174: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C174 \\sim C124 \\sim C167 \\sim C172: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C169 \\sim C151 \\sim C180 \\sim C119 \\sim C183: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C206 \\sim C207 \\sim C208 \\sim C209 \\sim C210 \\sim C211 \\sim C212: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C107 \\sim C42 \\sim C152 \\sim C156 \\sim C162: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C179, C181, C182
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C192, C193, C191
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C194, C196, C195
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C204, C202, C201, C203, N12, C205, O44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C189, C190, C188
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C198, C197, C200, C199
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C174, C167, C172
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C207, C206, C209, C208
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C210, C206, C212, C211
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C185)=Sof(H18P)=Sof(H18Q)=Sof(H18R)=Sof(C186)=Sof(H18S)=Sof(H18T)=
 Sof(H18U)=Sof(C187)=Sof(H18V)=Sof(H18W)=Sof(H18X)=1-FVAR(1)
 Sof(C168)=Sof(H16V)=Sof(H16W)=Sof(H16X)=Sof(C170)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C184)=Sof(H18M)=Sof(H18N)=Sof(H18O)=FVAR(1)
 Sof(C188)=Sof(H18Y)=Sof(HI)=Sof(HJ)=Sof(C189)=Sof(H18Z)=Sof(HK)=Sof(HL)=
 Sof(C190)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(2)
 Sof(C179)=Sof(H17Y)=Sof(HG)=Sof(HH)=Sof(C181)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C182)=Sof(H18G)=Sof(H18H)=Sof(H18I)=FVAR(2)
 Sof(C194)=Sof(H19M)=Sof(H19N)=Sof(H19O)=Sof(C195)=Sof(H19P)=Sof(H19Q)=
 Sof(H19R)=Sof(C196)=Sof(H19S)=Sof(H19T)=Sof(H19U)=1-FVAR(3)
 Sof(C191)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C192)=Sof(H19G)=Sof(H19H)=
 Sof(H19I)=Sof(C193)=Sof(H19J)=Sof(H19K)=Sof(H19L)=FVAR(3)
 Sof(C210)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C211)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C212)=Sof(H21G)=Sof(H21H)=Sof(H21I)=1-FVAR(4)
 Sof(C207)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C208)=Sof(H20G)=Sof(H20H)=
 Sof(H20I)=Sof(C209)=Sof(H20J)=Sof(H20K)=Sof(H20L)=FVAR(4)
7.a Riding coordinates:
 O33(H33A,H33B), O34(H34A,H34B), O35(H35A,H35B), O36(H36A,H36B), O37(H37A,
 H37B), O38(H38A,H38B), O39(H39A,H39B), O40(H40A,H40B), C132(H13A,H13B,H13C),
 C154(H15J,H15K,H15L), C159(H15S,H15T,H15U), C162(H16G,H16H,H16I), C167(H16S,
 H16T,H16U), C169(H16Y,HC,HD), C172(H17G,H17H,H17I), C174(H17J,H17K,H17L),
 C180(H18A,H18B,H18C), C183(H18J,H18K,H18L), C188(H18Y,HI,HJ), C189(H18Z,HK,HL),
  C190(H19A,H19B,H19C), C191(H19D,H19E,H19F), C192(H19G,H19H,H19I), C193(H19J,
 H19K,H19L), C194(H19M,H19N,H19O), C195(H19P,H19Q,H19R), C196(H19S,H19T,H19U),
 C198(H19V,H19W,H19X), C201(H20M,H20N), C202(H20O,H20P), C204(H20Q,H20R),
 C205(H20S,H20T,H20U), C207(H20D,H20E,H20F), C208(H20G,H20H,H20I), C209(H20J,
 H20K,H20L), C210(H21A,H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,H21H,H21I)
7.b Secondary CH2 refined with riding coordinates:
 C130(H13M,H13N), C135(H13Q,H13R), C136(H13O,H13P), C141(H14G,H14H), C142(H14M,
 H14N), C144(H14I,H14J), C145(H14O,H14P), C149(H14K,H14L), C155(H15V,H15W)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C16(H16), C19(H19), C29(H29), C33(H33), C39(H39), C41(H41),
 C48(H48), C51(H51), C52(H52), C57(H57), C58(H58), C66(H66), C70(H70), C71(H71),
  C72(H72), C73(H73), C76(H76), C80(H80), C81(H81), C83(H83), C87(H87),
 C89(H89), C92(H92), C93(H93), C95(H95), C102(H102), C103(H103), C108(H108),
 C109(H109), C111(H111), C113(H113), C114(H114), C117(H117), C119(H119)
7.d Idealised Me refined as rotating group:
 C125(H12A,H12B,H12C), C128(H12D,H12E,H12F), C129(H12G,H12H,H12I), C133(H13D,
 H13E,H13F), C134(H13G,H13H,H13I), C137(H13J,H13K,H13L), C146(H14A,H14B,H14C),
 C147(H14D,H14E,H14F), C150(H15A,H15B,H15C), C152(H15D,H15E,H15F), C153(H15G,
 H15H,H15I), C156(H15M,H15N,H15O), C157(H15X,H15Y,H), C158(H15P,H15Q,H15R),
 C160(H16A,H16B,H16C), C161(H16D,H16E,H16F), C163(H16J,H16K,H16L), C164(H16Z,HA,
 HB), C165(H16M,H16N,H16O), C166(H16P,H16Q,H16R), C168(H16V,H16W,H16X),
 C170(H17A,H17B,H17C), C171(H17D,H17E,H17F), C173(H17Z,HE,HF), C175(H17M,H17N,
 H17O), C176(H17P,H17Q,H17R), C177(H17S,H17T,H17U), C178(H17V,H17W,H17X),
 C179(H17Y,HG,HH), C181(H18D,H18E,H18F), C182(H18G,H18H,H18I), C184(H18M,H18N,
 H18O), C185(H18P,H18Q,H18R), C186(H18S,H18T,H18U), C187(H18V,H18W,H18X),
 C199(H19Y,HM,HN), C200(H20A,H20B,H20C)
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.67968(2) 0.56757(2) 0.59788(4) 0.0548(2) Uani 1 1 d . . . . .
Co2 Co 0.30719(2) 0.37588(2) -0.06683(4) 0.0577(2) Uani 1 1 d . . . . .
Co3 Co 0.27708(2) 0.43400(2) -0.12116(4) 0.0543(2) Uani 1 1 d . . . . .
Co4 Co 0.37454(2) 0.62104(2) 0.05166(4) 0.0571(2) Uani 1 1 d . . . . .
Co5 Co 0.44739(2) 0.64299(2) 0.18186(4) 0.0586(2) Uani 1 1 d . . . . .
Co6 Co 0.26852(2) 0.44024(2) -0.04409(4) 0.0574(2) Uani 1 1 d . . . . .
Co7 Co 0.70991(2) 0.50947(2) 0.65129(4) 0.0552(2) Uani 1 1 d . . . . .
Co8 Co 0.61240(2) 0.32323(2) 0.47609(4) 0.0617(2) Uani 1 1 d . . . . .
Co9 Co 0.29958(2) 0.38042(2) 0.01203(4) 0.0610(2) Uani 1 1 d . . . . .
Co10 Co 0.54023(2) 0.29986(2) 0.34724(4) 0.0658(3) Uani 1 1 d . . . . .
Co11 Co 0.64360(2) 0.56330(2) 0.62608(4) 0.0630(2) Uani 1 1 d . . . . .
Co12 Co 0.35611(2) 0.60936(2) 0.11162(4) 0.0620(2) Uani 1 1 d . . . . .
Co13 Co 0.58598(2) 0.33360(2) 0.52173(4) 0.0691(3) Uani 1 1 d . . . . .
Co14 Co 0.67599(3) 0.50374(2) 0.68367(4) 0.0659(2) Uani 1 1 d . . . . .
Co15 Co 0.43099(2) 0.63242(2) 0.24548(4) 0.0649(2) Uani 1 1 d . . . . .
Co16 Co 0.51147(2) 0.30886(2) 0.38927(4) 0.0764(3) Uani 1 1 d . . . . .
Cl1 Cl 0.31778(3) 0.41716(2) -0.00618(6) 0.0593(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64957(3) 0.52596(3) 0.58736(6) 0.0617(3) Uani 1 1 d . . . . .
Cl3 Cl 0.41412(3) 0.60309(2) 0.16553(6) 0.0632(3) Uani 1 1 d . . . . .
S1 S 0.77285(4) 0.50564(3) 0.74144(6) 0.0631(4) Uani 1 1 d . . . . .
S2 S 0.22313(4) 0.43776(3) -0.23646(6) 0.0614(4) Uani 1 1 d . . . . .
S3 S 0.72159(4) 0.60387(3) 0.65174(6) 0.0634(4) Uani 1 1 d . . . . .
S4 S 0.66198(3) 0.29311(3) 0.54297(6) 0.0647(4) Uani 1 1 d . . . . .
Cl4 Cl 0.55170(4) 0.33964(3) 0.41167(6) 0.0707(4) Uani 1 1 d . . . . .
S5 S 0.45920(3) 0.68975(3) 0.18264(6) 0.0665(4) Uani 1 1 d . . . . .
S6 S 0.27324(4) 0.33941(3) -0.14564(6) 0.0712(4) Uani 1 1 d . . . . .
S7 S 0.33596(3) 0.65290(3) -0.03717(6) 0.0652(4) Uani 1 1 d . . . . .
S8 S 0.54023(4) 0.25336(3) 0.32528(6) 0.0753(5) Uani 1 1 d . . . . .
S9 S 0.20997(4) 0.44737(3) -0.10645(7) 0.0670(4) Uani 1 1 d . . . . .
S10 S 0.30643(4) 0.63320(3) 0.06452(7) 0.0754(4) Uani 1 1 d . . . . .
S11 S 0.26047(4) 0.34829(3) -0.01481(8) 0.0772(4) Uani 1 1 d . . . . .
S12 S 0.42987(4) 0.67226(3) 0.28490(7) 0.0782(5) Uani 1 1 d . . . . .
S13 S 0.61686(4) 0.30939(4) 0.61745(7) 0.0780(5) Uani 1 1 d . . . . .
S14 S 0.66240(5) 0.59648(3) 0.70080(8) 0.0778(4) Uani 1 1 d . . . . .
S15 S 0.71671(5) 0.49846(3) 0.79630(8) 0.0823(5) Uani 1 1 d . . . . .
S16 S 0.49474(4) 0.26782(4) 0.39916(7) 0.0984(7) Uani 1 1 d . . . . .
O1 O 0.26578(9) 0.39583(6) -0.14212(15) 0.0587(9) Uani 1 1 d . . . . .
O2 O 0.28114(9) 0.47636(7) -0.04058(16) 0.0573(9) Uani 1 1 d . . . . .
O3 O 0.40117(9) 0.65389(7) 0.09769(16) 0.0612(9) Uani 1 1 d . . . . .
O4 O 0.58747(9) 0.29003(7) 0.42939(16) 0.0666(10) Uani 1 1 d . . . . .
O5 O 0.61754(10) 0.36366(7) 0.55959(18) 0.0684(10) Uani 1 1 d . . . . .
O6 O 0.72170(9) 0.54775(7) 0.67091(15) 0.0577(9) Uani 1 1 d . . . . .
O7 O 0.71969(10) 0.51040(7) 0.72169(16) 0.0613(9) Uani 1 1 d . . . . .
O8 O 0.28503(10) 0.47094(7) -0.09645(17) 0.0589(9) Uani 1 1 d . . . . .
O9 O 0.26153(9) 0.40448(7) -0.03370(17) 0.0632(10) Uani 1 1 d . . . . .
O10 O 0.68287(10) 0.57918(7) 0.65680(16) 0.0607(9) Uani 1 1 d . . . . .
O11 O 0.24314(9) 0.43364(7) -0.12813(16) 0.0593(9) Uani 1 1 d . . . . .
O12 O 0.34761(9) 0.63453(7) 0.05730(16) 0.0620(10) Uani 1 1 d . . . . .
O13 O 0.27933(9) 0.36417(7) -0.06274(16) 0.0625(10) Uani 1 1 d . . . . .
O14 O 0.43415(9) 0.66054(7) 0.21161(17) 0.0660(10) Uani 1 1 d . . . . .
O15 O 0.34196(10) 0.35925(8) 0.06858(16) 0.0673(10) Uani 1 1 d . . . . .
O16 O 0.48064(10) 0.62491(8) 0.31562(17) 0.0665(10) Uani 1 1 d . . . . .
O17 O 0.33388(10) 0.57961(7) 0.05256(17) 0.0627(9) Uani 1 1 d . . . . .
O18 O 0.34537(10) 0.59000(7) 0.01069(17) 0.0623(9) Uani 1 1 d . . . . .
O19 O 0.49017(9) 0.63417(7) 0.27017(17) 0.0636(10) Uani 1 1 d . . . . .
O20 O 0.63755(10) 0.58814(7) 0.53430(16) 0.0630(10) Uani 1 1 d . . . . .
O21 O 0.61372(9) 0.30890(7) 0.53138(16) 0.0642(10) Uani 1 1 d . . . . .
O22 O 0.38120(9) 0.63522(7) 0.17904(17) 0.0671(10) Uani 1 1 d . . . . .
O23 O 0.69844(10) 0.47200(7) 0.64221(17) 0.0648(10) Uani 1 1 d . . . . .
O24 O 0.67247(11) 0.46716(7) 0.65820(18) 0.0673(10) Uani 1 1 d . . . . .
O25 O 0.47022(10) 0.31617(9) 0.29732(18) 0.0789(12) Uani 1 1 d . . . . .
O26 O 0.49165(10) 0.30834(8) 0.27209(16) 0.0711(11) Uani 1 1 d . . . . .
O27 O 0.61004(10) 0.58444(8) 0.54716(18) 0.0674(10) Uani 1 1 d . . . . .
O28 O 0.63673(10) 0.35392(7) 0.53100(17) 0.0670(10) Uani 1 1 d . . . . .
O29 O 0.52808(10) 0.28193(8) 0.37839(17) 0.0753(12) Uani 1 1 d . . . . .
O30 O 0.34444(9) 0.35617(8) 0.01110(16) 0.0676(10) Uani 1 1 d . . . . .
N1 N 0.30524(11) 0.52081(8) -0.07624(19) 0.0531(10) Uani 1 1 d . . . . .
O31 O 0.55054(10) 0.30710(9) 0.48172(17) 0.0787(12) Uani 1 1 d . . . . .
N2 N 0.31800(11) 0.54497(8) -0.05376(18) 0.0538(10) Uani 1 1 d . . . . .
N3 N 0.67307(11) 0.39821(8) 0.58075(18) 0.0582(11) Uani 1 1 d . . . . .
N4 N 0.55511(11) 0.62220(8) 0.37138(19) 0.0577(11) Uani 1 1 d . . . . .
O32 O 0.67156(11) 0.53945(7) 0.69866(18) 0.0717(11) Uani 1 1 d . . . . .
N5 N 0.58581(11) 0.61248(8) 0.42624(19) 0.0578(11) Uani 1 1 d . . . . .
N6 N 0.68525(11) 0.42266(8) 0.60279(19) 0.0580(11) Uani 1 1 d . . . . .
N7 N 0.43452(11) 0.32124(9) 0.1559(2) 0.0655(13) Uani 1 1 d . . . . .
O33 O 0.32351(11) 0.39716(9) 0.09281(19) 0.0848(13) Uani 1 1 d . . . . .
H33A H 0.316516 0.389757 0.103907 0.127 Uiso 1 1 d R . . . .
H33B H 0.317166 0.414027 0.086537 0.127 Uiso 1 1 d R . . . .
O34 O 0.29720(13) 0.44736(9) 0.0453(2) 0.0952(15) Uani 1 1 d . . . . .
H34A H 0.288328 0.460357 0.045612 0.143 Uiso 1 1 d R . . . .
H34B H 0.317548 0.453537 0.069242 0.143 Uiso 1 1 d R . . . .
O35 O 0.36459(14) 0.58230(9) 0.1660(2) 0.0964(15) Uani 1 1 d . . . . .
H35A H 0.357101 0.588127 0.176762 0.145 Uiso 1 1 d R . . . .
H35B H 0.386571 0.580347 0.202152 0.145 Uiso 1 1 d R . . . .
O36 O 0.60142(12) 0.54725(10) 0.5896(2) 0.0976(15) Uani 1 1 d . . . . .
H36A H 0.597983 0.554303 0.606758 0.146 Uiso 1 1 d R . . . .
H36B H 0.605253 0.530543 0.600408 0.146 Uiso 1 1 d R . . . .
N8 N 0.40382(11) 0.33123(9) 0.10099(19) 0.0661(13) Uani 1 1 d . . . . .
O37 O 0.42952(13) 0.60175(10) 0.2812(2) 0.0996(15) Uani 1 1 d . . . . .
H37A H 0.425015 0.607943 0.296794 0.149 Uiso 1 1 d R . . . .
H37B H 0.449715 0.594723 0.313444 0.149 Uiso 1 1 d R . . . .
C1 C 0.30058(14) 0.51041(10) -0.0488(2) 0.0549(13) Uani 1 1 d . . . . .
C2 C 0.49899(15) 0.62644(11) 0.3140(3) 0.0610(14) Uani 1 1 d . . . . .
C3 C 0.31025(14) 0.52885(10) -0.0082(2) 0.0573(13) Uani 1 1 d . . . . .
H3 H 0.309675 0.527132 0.016999 0.069 Uiso 1 1 calc R . . . .
C4 C 0.28799(14) 0.48435(10) -0.0628(2) 0.0550(13) Uani 1 1 d . . . . .
C5 C 0.66727(14) 0.29015(10) 0.5992(2) 0.0622(15) Uani 1 1 d . . . . .
C6 C 0.65261(15) 0.39347(11) 0.5801(2) 0.0623(14) Uani 1 1 d . . . . .
C7 C 0.32078(13) 0.55006(10) -0.0130(2) 0.0553(13) Uani 1 1 d . . . . .
C8 C 0.30845(14) 0.65499(10) -0.0391(3) 0.0639(15) Uani 1 1 d . . . . .
C9 C 0.67329(14) 0.43247(10) 0.6172(2) 0.0573(13) Uani 1 1 d . . . . .
C10 C 0.58302(13) 0.60338(10) 0.4569(2) 0.0558(13) Uani 1 1 d . . . . .
C11 C 0.63426(15) 0.36844(12) 0.5549(3) 0.0654(15) Uani 1 1 d . . . . .
O38 O 0.55870(13) 0.35989(11) 0.5111(3) 0.1140(18) Uani 1 1 d . . . . .
H38A H 0.536066 0.356889 0.477183 0.171 Uiso 1 1 d R . . . .
H38B H 0.559876 0.376099 0.502573 0.171 Uiso 1 1 d R . . . .
C12 C 0.53400(14) 0.61879(11) 0.3689(2) 0.0612(14) Uani 1 1 d . . . . .
C13 C 0.21790(14) 0.40311(11) -0.2487(2) 0.0660(16) Uani 1 1 d . . . . .
C14 C 0.46929(16) 0.31556(12) 0.2607(3) 0.0677(16) Uani 1 1 d . . . . .
C15 C 0.55132(14) 0.60665(11) 0.4235(2) 0.0633(14) Uani 1 1 d . . . . .
H15 H 0.542811 0.601847 0.434423 0.076 Uiso 1 1 calc R . . . .
C16 C 0.65206(15) 0.41469(10) 0.6031(3) 0.0626(14) Uani 1 1 d . . . . .
H16 H 0.640108 0.416568 0.608056 0.075 Uiso 1 1 calc R . . . .
C17 C 0.68208(15) 0.45927(10) 0.6416(2) 0.0580(14) Uani 1 1 d . . . . .
C18 C 0.64264(14) 0.29887(11) 0.5861(2) 0.0642(16) Uani 1 1 d . . . . .
C19 C 0.69798(14) 0.28135(11) 0.6582(3) 0.0678(16) Uani 1 1 d . . . . .
H19 H 0.714594 0.275321 0.665897 0.081 Uiso 1 1 calc R . . . .
C20 C 0.19850(14) 0.44570(10) -0.2338(2) 0.0595(14) Uani 1 1 d . . . . .
C21 C 0.35569(15) 0.35301(11) 0.0597(3) 0.0631(14) Uani 1 1 d . . . . .
C22 C 0.71331(15) 0.61671(11) 0.6844(3) 0.0687(16) Uani 1 1 d . . . . .
C23 C 0.52176(16) 0.24093(13) 0.3386(3) 0.082(2) Uani 1 1 d . . . . .
C24 C 0.69396(14) 0.60253(10) 0.6813(2) 0.0600(14) Uani 1 1 d . . . . .
C25 C 0.39461(13) 0.67565(10) 0.0709(3) 0.0645(15) Uani 1 1 d . . . . .
C26 C 0.21230(14) 0.44254(10) -0.1776(2) 0.0601(14) Uani 1 1 d . . . . .
C27 C 0.61233(14) 0.59133(10) 0.5177(2) 0.0585(14) Uani 1 1 d . . . . .
C28 C 0.31799(14) 0.64498(11) 0.0088(3) 0.0628(15) Uani 1 1 d . . . . .
C29 C 0.16650(16) 0.45592(12) -0.2845(3) 0.0731(17) Uani 1 1 d . . . . .
H29 H 0.157564 0.458059 -0.321652 0.088 Uiso 1 1 calc R . . . .
C30 C 0.74886(15) 0.50159(10) 0.7774(2) 0.0637(15) Uani 1 1 d . . . . .
C31 C 0.43797(15) 0.32439(11) 0.1975(2) 0.0628(15) Uani 1 1 d . . . . .
C32 C 0.24174(14) 0.38681(10) -0.1981(2) 0.0596(14) Uani 1 1 d . . . . .
C33 C 0.72411(16) 0.64241(11) 0.7084(3) 0.0726(17) Uani 1 1 d . . . . .
H33 H 0.736461 0.651959 0.708745 0.087 Uiso 1 1 calc R . . . .
O39 O 0.63001(15) 0.49612(11) 0.6411(3) 0.1162(18) Uani 1 1 d . . . . .
H39A H 0.633015 0.490549 0.668269 0.174 Uiso 1 1 d R . . . .
H39B H 0.619945 0.482929 0.615399 0.174 Uiso 1 1 d R . . . .
C34 C 0.23145(14) 0.39668(11) -0.0672(3) 0.0624(14) Uani 1 1 d . . . . .
C35 C 0.75188(13) 0.55678(10) 0.7090(2) 0.0581(13) Uani 1 1 d . . . . .
C36 C 0.41821(14) 0.69588(11) 0.1049(3) 0.0707(17) Uani 1 1 d . . . . .
C37 C 0.78002(14) 0.54021(11) 0.7494(3) 0.0635(15) Uani 1 1 d . . . . .
C38 C 0.60233(15) 0.26902(11) 0.4401(2) 0.0670(16) Uani 1 1 d . . . . .
C39 C 0.41007(15) 0.33647(12) 0.1712(2) 0.0686(16) Uani 1 1 d . . . . .
H39 H 0.406234 0.341105 0.190470 0.082 Uiso 1 1 calc R . . . .
C40 C 0.63728(14) 0.26566(11) 0.4932(2) 0.0693(16) Uani 1 1 d . . . . .
C41 C 0.67916(16) 0.28885(11) 0.6912(3) 0.0736(18) Uani 1 1 d . . . . .
H41 H 0.682702 0.288361 0.722193 0.088 Uiso 1 1 calc R . . . .
C42 C 0.4652(2) 0.73605(16) 0.2821(4) 0.1083(19) Uani 1 1 d . U . . .
C43 C 0.45624(14) 0.70114(11) 0.2240(3) 0.0706(17) Uani 1 1 d . . . . .
C44 C 0.64832(15) 0.29724(12) 0.6325(2) 0.0678(16) Uani 1 1 d . . . . .
C45 C 0.33467(14) 0.57530(10) 0.0196(2) 0.0576(13) Uani 1 1 d . . . . .
C46 C 0.44401(14) 0.68441(11) 0.2341(3) 0.0654(16) Uani 1 1 d . . . . .
C47 C 0.75735(14) 0.58314(10) 0.7104(3) 0.0635(15) Uani 1 1 d . . . . .
C48 C 0.46692(15) 0.72655(11) 0.2493(3) 0.0754(18) Uani 1 1 d . . . . .
H48 H 0.475670 0.737502 0.243437 0.091 Uiso 1 1 calc R . . . .
O40 O 0.49284(15) 0.33840(13) 0.3953(2) 0.130(2) Uani 1 1 d . . . . .
H40A H 0.476726 0.332101 0.386015 0.194 Uiso 1 1 d R . . . .
H40B H 0.482266 0.350591 0.366535 0.194 Uiso 1 1 d R . . . .
C49 C 0.44290(15) 0.69368(12) 0.2692(3) 0.0719(17) Uani 1 1 d . . . . .
C50 C 0.77612(16) 0.49855(11) 0.7947(3) 0.0689(16) Uani 1 1 d . . . . .
C51 C 0.27634(15) 0.66512(11) -0.0916(3) 0.0741(18) Uani 1 1 d . . . . .
H51 H 0.270211 0.671310 -0.124220 0.089 Uiso 1 1 calc R . . . .
C52 C 0.19223(16) 0.39289(12) -0.3068(3) 0.082(2) Uani 1 1 d . . . . .
H52 H 0.176305 0.404519 -0.340496 0.099 Uiso 1 1 calc R . . . .
C53 C 0.70476(15) 0.28123(12) 0.7055(3) 0.0698(16) Uani 1 1 d . . . . .
C54 C 0.51731(15) 0.25726(14) 0.3628(3) 0.0770(19) Uani 1 1 d . . . . .
C55 C 0.19192(15) 0.45001(11) -0.1779(3) 0.0658(15) Uani 1 1 d . . . . .
C56 C 0.25316(16) 0.66633(12) -0.0970(3) 0.0771(18) Uani 1 1 d . . . . .
C57 C 0.65168(16) 0.24217(12) 0.5053(3) 0.0796(19) Uani 1 1 d . . . . .
H57 H 0.675086 0.240069 0.543131 0.096 Uiso 1 1 calc R . . . .
C58 C 0.51010(17) 0.21539(13) 0.3235(3) 0.094(2) Uani 1 1 d . . . . .
H58 H 0.512452 0.204735 0.305784 0.113 Uiso 1 1 calc R . . . .
C59 C 0.26433(15) 0.34162(11) -0.0839(3) 0.0666(16) Uani 1 1 d . . . . .
C60 C 0.38893(14) 0.34036(10) 0.1105(2) 0.0616(14) Uani 1 1 d . . . . .
C61 C 0.25853(16) 0.32711(12) -0.1246(3) 0.0756(18) Uani 1 1 d . . . . .
C62 C 0.23970(15) 0.36038(11) -0.2091(3) 0.0697(16) Uani 1 1 d . . . . .
C63 C 0.36392(14) 0.67987(11) 0.0080(3) 0.0705(17) Uani 1 1 d . . . . .
C64 C 0.58367(16) 0.24850(12) 0.3974(3) 0.0772(19) Uani 1 1 d . . . . .
C65 C 0.36619(15) 0.65533(12) 0.1725(3) 0.0698(16) Uani 1 1 d . . . . .
C66 C 0.16039(15) 0.45961(12) -0.2290(3) 0.0728(17) Uani 1 1 d . . . . .
H66 H 0.147167 0.464024 -0.227589 0.087 Uiso 1 1 calc R . . . .
C67 C 0.22645(16) 0.37005(12) -0.0639(3) 0.0717(16) Uani 1 1 d . . . . .
C68 C 0.7169(2) 0.65355(16) 0.7310(4) 0.1059(19) Uani 1 1 d . U . . .
C69 C 0.38003(16) 0.72455(12) 0.0158(3) 0.084(2) Uani 1 1 d . . . . .
C70 C 0.45332(16) 0.71927(14) 0.2921(3) 0.086(2) Uani 1 1 d . . . . .
H70 H 0.452259 0.725402 0.315129 0.103 Uiso 1 1 calc R . . . .
C71 C 0.35694(15) 0.70403(11) -0.0180(3) 0.0768(19) Uani 1 1 d . . . . .
H71 H 0.335691 0.706668 -0.060274 0.092 Uiso 1 1 calc R . . . .
C72 C 0.59945(16) 0.22531(12) 0.4098(3) 0.084(2) Uani 1 1 d . . . . .
H72 H 0.586411 0.211947 0.379653 0.100 Uiso 1 1 calc R . . . .
C73 C 0.80637(16) 0.48839(12) 0.8515(3) 0.0754(18) Uani 1 1 d . . . . .
H73 H 0.824639 0.486138 0.861923 0.091 Uiso 1 1 calc R . . . .
C74 C 0.29536(15) 0.64671(11) 0.0042(3) 0.0719(17) Uani 1 1 d . . . . .
C75 C 0.33170(15) 0.65844(13) 0.1221(3) 0.0752(18) Uani 1 1 d . . . . .
C76 C 0.41124(16) 0.71969(11) 0.0780(3) 0.0770(19) Uani 1 1 d . . . . .
H76 H 0.427903 0.732888 0.102126 0.092 Uiso 1 1 calc R . . . .
C77 C 0.14748(16) 0.46297(14) -0.2830(3) 0.0829(19) Uani 1 1 d D . . . .
C78 C 0.55695(16) 0.28664(15) 0.5119(3) 0.0804(19) Uani 1 1 d . . . . .
C79 C 0.20406(15) 0.41343(12) -0.1043(3) 0.0649(15) Uani 1 1 d . . . . .
C80 C 0.19496(16) 0.36225(13) -0.0982(3) 0.0767(18) Uani 1 1 d . . . . .
H80 H 0.192075 0.344724 -0.094751 0.092 Uiso 1 1 calc R . . . .
C81 C 0.26302(16) 0.65757(12) -0.0492(3) 0.084(2) Uani 1 1 d . . . . .
H81 H 0.247884 0.658684 -0.051333 0.100 Uiso 1 1 calc R . . . .
C82 C 0.71629(19) 0.53263(13) 0.8058(3) 0.0801(19) Uani 1 1 d . . . . .
C83 C 0.17365(16) 0.40484(13) -0.1375(3) 0.0745(17) Uani 1 1 d . . . . .
H83 H 0.155767 0.416951 -0.161820 0.089 Uiso 1 1 calc R . . . .
C84 C 0.6333(3) 0.22131(17) 0.4644(5) 0.141(3) Uani 1 1 d . U . . .
C85 C 0.69293(18) 0.54832(13) 0.7546(3) 0.0769(18) Uani 1 1 d . . . . .
C86 C 0.58717(16) 0.28367(14) 0.5747(3) 0.085(2) Uani 1 1 d . . . . .
C87 C 0.69828(19) 0.63924(13) 0.7286(3) 0.085(2) Uani 1 1 d . . . . .
H87 H 0.692838 0.646920 0.743663 0.102 Uiso 1 1 calc R . . . .
C88 C 0.1677(2) 0.37867(18) -0.1371(4) 0.1079(18) Uani 1 1 d . U . . .
C89 C 0.78922(15) 0.59275(12) 0.7516(3) 0.0769(18) Uani 1 1 d . . . . .
H89 H 0.792060 0.610860 0.751530 0.092 Uiso 1 1 calc R . . . .
C90 C 0.1884(2) 0.36673(15) -0.3188(3) 0.111(3) Uani 1 1 d . U . . .
C91 C 0.25290(16) 0.33111(12) -0.0679(3) 0.0797(19) Uani 1 1 d . . . . .
C92 C 0.74007(19) 0.54281(15) 0.8659(3) 0.088(2) Uani 1 1 d . . . . .
H92 H 0.756461 0.531583 0.900243 0.105 Uiso 1 1 calc R . . . .
C93 C 0.24302(18) 0.30311(13) -0.1460(4) 0.091(2) Uani 1 1 d . . . . .
H93 H 0.239902 0.293850 -0.172901 0.109 Uiso 1 1 calc R . . . .
C94 C 0.75208(17) 0.49512(12) 0.8188(3) 0.0771(18) Uani 1 1 d . . . . .
C95 C 0.21329(16) 0.35026(12) -0.2689(3) 0.083(2) Uani 1 1 d . . . . .
H95 H 0.212419 0.332147 -0.275433 0.100 Uiso 1 1 calc R . . . .
C96 C 0.53433(17) 0.26562(16) 0.4814(3) 0.095(2) Uani 1 1 d . . . . .
C97 C 0.37158(18) 0.75035(13) -0.0143(3) 0.094(2) Uani 1 1 d . . . . .
C98 C 0.68713(16) 0.61396(12) 0.7051(3) 0.0698(16) Uani 1 1 d . . . . .
C99 C 0.49546(19) 0.20455(16) 0.3326(4) 0.099(3) Uani 1 1 d . . . . .
C100 C 0.50132(16) 0.24681(15) 0.3700(3) 0.087(2) Uani 1 1 d . . . . .
C101 C 0.73971(19) 0.56877(15) 0.8751(3) 0.086(2) Uani 1 1 d . . . . .
C102 C 0.81133(17) 0.55018(12) 0.7904(3) 0.0771(18) Uani 1 1 d . . . . .
H102 H 0.829834 0.538579 0.818157 0.093 Uiso 1 1 calc R . . . .
C103 C 0.49117(18) 0.22035(18) 0.3550(3) 0.102(3) Uani 1 1 d . . . . .
H103 H 0.480808 0.213545 0.361278 0.122 Uiso 1 1 calc R . . . .
C104 C 0.73876(17) 0.27285(13) 0.7712(3) 0.0786(19) Uani 1 1 d . . . . .
C105 C 0.21741(19) 0.67603(15) -0.1558(4) 0.1038(19) Uani 1 1 d D U . . .
C106 C 0.1334(2) 0.3697(2) -0.1746(5) 0.1190(18) Uani 1 1 d . U . . .
C107 C 0.4766(3) 0.76261(17) 0.3094(5) 0.1194(18) Uani 1 1 d . U . . .
C108 C 0.31669(19) 0.67953(15) 0.1167(4) 0.101(3) Uani 1 1 d . . . . .
H108 H 0.292953 0.680488 0.082412 0.121 Uiso 1 1 calc R . . . .
C109 C 0.7818(2) 0.48501(14) 0.8757(3) 0.096(2) Uani 1 1 d . . . . .
H109 H 0.783333 0.480395 0.903254 0.116 Uiso 1 1 calc R . . . .
C110 C 0.8094(2) 0.48148(15) 0.8935(3) 0.094(2) Uani 1 1 d . . . . .
C111 C 0.54131(19) 0.24330(17) 0.5127(3) 0.106(3) Uani 1 1 d . . . . .
H111 H 0.525180 0.229756 0.490510 0.127 Uiso 1 1 calc R . . . .
C112 C 0.38526(16) 0.67484(13) 0.2181(3) 0.0774(18) Uani 1 1 d . . . . .
C113 C 0.37023(18) 0.69593(15) 0.2124(3) 0.097(2) Uani 1 1 d . . . . .
H113 H 0.383551 0.708493 0.244336 0.116 Uiso 1 1 calc R . . . .
C114 C 0.71573(19) 0.58463(14) 0.8236(3) 0.087(2) Uani 1 1 d . . . . .
H114 H 0.715268 0.602593 0.829113 0.105 Uiso 1 1 calc R . . . .
C115 C 0.69299(19) 0.57549(12) 0.7658(3) 0.0779(18) Uani 1 1 d . . . . .
C116 C 0.2320(2) 0.29207(14) -0.1305(4) 0.108(3) Uani 1 1 d . . . . .
C117 C 0.59356(18) 0.26094(15) 0.6056(3) 0.096(2) Uani 1 1 d . . . . .
H117 H 0.613981 0.259650 0.648770 0.115 Uiso 1 1 calc R . . . .
C118 C 0.8175(2) 0.57662(19) 0.7936(5) 0.123(2) Uani 1 1 d . U . . .
C119 C 0.23742(19) 0.30632(14) -0.0894(4) 0.102(3) Uani 1 1 d . U . . .
H119 H 0.230622 0.299174 -0.076420 0.122 Uiso 1 1 calc R . . . .
N9 N 0.32134(19) 0.74463(17) 0.0291(4) 0.132(3) Uani 1 1 d . . . . .
C120 C 0.57087(18) 0.24088(17) 0.5742(3) 0.101(3) Uani 1 1 d . . . . .
C121 C 0.33488(18) 0.69910(17) 0.1591(4) 0.119(3) Uani 1 1 d D . . . .
C122 C 0.5786(4) 0.2160(3) 0.6071(6) 0.190(4) Uani 1 1 d . U . . .
C123 C 0.4844(2) 0.17652(17) 0.3149(4) 0.122(3) Uani 1 1 d . . . . .
C124 C 0.1130(2) 0.4758(2) -0.3390(4) 0.210(4) Uani 1 1 d D U . . .
C125 C 0.7530(2) 0.29456(19) 0.8159(3) 0.127(3) Uani 1 1 d . . . . .
H12A H 0.754294 0.310654 0.803384 0.191 Uiso 1 1 calc GR . . . .
H12B H 0.775451 0.289706 0.857234 0.191 Uiso 1 1 calc GR . . . .
H12C H 0.738421 0.297298 0.815835 0.191 Uiso 1 1 calc GR . . . .
C126 C 0.7651(3) 0.5801(2) 0.9391(5) 0.139(3) Uani 1 1 d D U . . .
C127 C 0.7278(3) 0.68147(16) 0.7558(4) 0.1202(19) Uani 1 1 d . U . . .
C128 C 0.7354(2) 0.24829(17) 0.7875(4) 0.122(3) Uani 1 1 d . . . . .
H12D H 0.717921 0.250347 0.780536 0.183 Uiso 1 1 calc GR . . . .
H12E H 0.756725 0.244232 0.830762 0.183 Uiso 1 1 calc GR . . . .
H12F H 0.729310 0.234077 0.761857 0.183 Uiso 1 1 calc GR . . . .
C129 C 0.3423(2) 0.76215(15) -0.0374(4) 0.121(3) Uani 1 1 d . . . . .
H12G H 0.322545 0.751081 -0.069685 0.182 Uiso 1 1 calc GR . . . .
H12H H 0.337747 0.779521 -0.054018 0.182 Uiso 1 1 calc GR . . . .
H12I H 0.347495 0.763535 -0.003501 0.182 Uiso 1 1 calc GR . . . .
C130 C 0.1774(3) 0.3746(2) -0.2266(5) 0.169(2) Uani 1 1 d D U . . .
H13M H 0.195367 0.377907 -0.218279 0.203 Uiso 1 1 calc R . . . .
H13N H 0.185325 0.380582 -0.190516 0.203 Uiso 1 1 calc R . . . .
C131 C 0.6499(3) 0.19551(19) 0.4793(5) 0.153(3) Uani 1 1 d . U . . .
O41 O 0.3587(3) 0.77866(16) 0.0925(5) 0.222(5) Uani 1 1 d . . . . .
C132 C 0.4558(2) 0.17316(17) 0.2471(4) 0.119(3) Uani 1 1 d . . . . .
H13A H 0.438500 0.185788 0.228787 0.179 Uiso 1 1 d R . . . .
H13B H 0.446710 0.155468 0.235977 0.179 Uiso 1 1 d R . . . .
H13C H 0.462700 0.176308 0.231847 0.179 Uiso 1 1 d R . . . .
C133 C 0.4004(2) 0.76964(16) 0.0311(4) 0.151(5) Uani 1 1 d . . . . .
H13D H 0.403112 0.774863 0.060803 0.227 Uiso 1 1 calc GR . . . .
H13E H 0.395552 0.785034 0.008958 0.227 Uiso 1 1 calc GR . . . .
H13F H 0.421079 0.761442 0.052693 0.227 Uiso 1 1 calc GR . . . .
C134 C 0.7647(2) 0.26960(18) 0.7779(3) 0.118(3) Uani 1 1 d . . . . .
H13G H 0.756677 0.256501 0.748671 0.176 Uiso 1 1 calc GR . . . .
H13H H 0.786126 0.263963 0.819764 0.176 Uiso 1 1 calc GR . . . .
H13I H 0.767670 0.286265 0.769609 0.176 Uiso 1 1 calc GR . . . .
C135 C 0.5850(3) 0.20810(19) 0.4892(4) 0.137(4) Uani 1 1 d . . . . .
H13Q H 0.561739 0.207129 0.464464 0.164 Uiso 1 1 calc R . . . .
H13R H 0.584613 0.206314 0.461578 0.164 Uiso 1 1 calc R . . . .
C136 C 0.1464(2) 0.3899(2) -0.2827(5) 0.175(2) Uani 1 1 d D U . . .
H13O H 0.142039 0.403761 -0.270845 0.210 Uiso 1 1 calc R . . . .
H13P H 0.149695 0.398113 -0.302231 0.210 Uiso 1 1 calc R . . . .
C137 C 0.3606(3) 0.74708(18) -0.0695(5) 0.139(4) Uani 1 1 d . . . . .
H13J H 0.377281 0.736825 -0.058426 0.208 Uiso 1 1 calc GR . . . .
H13K H 0.358287 0.764224 -0.084413 0.208 Uiso 1 1 calc GR . . . .
H13L H 0.338991 0.738043 -0.101769 0.208 Uiso 1 1 calc GR . . . .
N10 N 0.6354(2) 0.1993(2) 0.5916(4) 0.204(6) Uani 1 1 d D . . . .
C138 C 0.8522(2) 0.5872(2) 0.8410(5) 0.135(2) Uani 1 1 d . U . . .
C139 C 0.3521(3) 0.7552(2) 0.0814(5) 0.135(4) Uani 1 1 d . . . . .
C140 C 0.8428(3) 0.4704(2) 0.9577(4) 0.141(3) Uani 1 1 d D U . . .
C141 C 0.3770(2) 0.7341(2) 0.1211(4) 0.133(4) Uani 1 1 d . . . . .
H14G H 0.389749 0.735623 0.163070 0.160 Uiso 1 1 calc R . . . .
H14H H 0.392814 0.734411 0.123402 0.160 Uiso 1 1 calc R . . . .
C142 C 0.6017(3) 0.2343(2) 0.5253(4) 0.139(4) Uani 1 1 d . . . . .
H14M H 0.600827 0.247137 0.503693 0.167 Uiso 1 1 calc R . . . .
H14N H 0.590600 0.241789 0.530894 0.167 Uiso 1 1 calc R . . . .
C143 C 0.6054(3) 0.1881(2) 0.5356(4) 0.154(5) Uani 1 1 d D . . . .
C144 C 0.3565(2) 0.71008(19) 0.0906(4) 0.127(3) Uani 1 1 d . . . . .
H14I H 0.355931 0.702267 0.114721 0.152 Uiso 1 1 calc R . . . .
H14J H 0.366348 0.697240 0.087970 0.152 Uiso 1 1 calc R . . . .
C145 C 0.6377(3) 0.22679(18) 0.5866(5) 0.143(4) Uani 1 1 d D . . . .
H14O H 0.646259 0.236683 0.620585 0.172 Uiso 1 1 calc R . . . .
H14P H 0.652416 0.229948 0.586845 0.172 Uiso 1 1 calc R . . . .
C146 C 0.6145(3) 0.2120(3) 0.6685(6) 0.201(4) Uani 1 1 d . U . . .
H14A H 0.626372 0.206117 0.663782 0.301 Uiso 1 1 calc GR . . . .
H14B H 0.616672 0.198805 0.690984 0.301 Uiso 1 1 calc GR . . . .
H14C H 0.624321 0.228420 0.691418 0.301 Uiso 1 1 calc GR . . . .
C147 C 0.7594(2) 0.68861(17) 0.7823(5) 0.135(3) Uani 1 1 d . U . . .
H14D H 0.778630 0.681643 0.824056 0.202 Uiso 1 1 calc GR . . . .
H14E H 0.761178 0.707612 0.783511 0.202 Uiso 1 1 calc GR . . . .
H14F H 0.758959 0.681274 0.756878 0.202 Uiso 1 1 calc GR . . . .
C148 C 0.1180(3) 0.3718(2) -0.3257(5) 0.186(2) Uani 1 1 d D U . . .
C149 C 0.3203(3) 0.71706(18) 0.0251(5) 0.144(4) Uani 1 1 d . . . . .
H14K H 0.315870 0.711158 -0.006835 0.173 Uiso 1 1 calc R . . . .
H14L H 0.303301 0.709583 0.016914 0.173 Uiso 1 1 calc R . . . .
C150 C 0.6259(3) 0.17301(17) 0.4400(5) 0.151(3) Uani 1 1 d . U . . .
H15A H 0.611861 0.171724 0.441407 0.227 Uiso 1 1 calc GR . . . .
H15B H 0.638602 0.156828 0.455509 0.227 Uiso 1 1 calc GR . . . .
H15C H 0.611723 0.175855 0.397588 0.227 Uiso 1 1 calc GR . . . .
C151 C 0.2148(4) 0.2660(3) -0.1539(10) 0.238(5) Uani 1 1 d . U . . .
C152 C 0.4928(3) 0.77657(17) 0.3014(5) 0.139(3) Uani 1 1 d . U . . .
H15D H 0.509195 0.765047 0.313642 0.208 Uiso 1 1 calc GR . . . .
H15E H 0.504170 0.792240 0.327027 0.208 Uiso 1 1 calc GR . . . .
H15F H 0.475659 0.781511 0.258274 0.208 Uiso 1 1 calc GR . . . .
C153 C 0.1303(2) 0.34117(19) -0.1774(5) 0.138(3) Uani 1 1 d . U . . .
H15G H 0.134426 0.333823 -0.195881 0.208 Uiso 1 1 calc GR . . . .
H15H H 0.107770 0.336460 -0.202339 0.208 Uiso 1 1 calc GR . . . .
H15I H 0.146835 0.334223 -0.135846 0.208 Uiso 1 1 calc GR . . . .
C154 C 0.5131(2) 0.15925(19) 0.3452(6) 0.225(9) Uani 1 1 d . . . . .
H15J H 0.516924 0.162220 0.324460 0.338 Uiso 1 1 d R . . . .
H15K H 0.506974 0.141010 0.340220 0.338 Uiso 1 1 d R . . . .
H15L H 0.533654 0.163220 0.388950 0.338 Uiso 1 1 d R . . . .
C155 C 0.1700(2) 0.3459(2) -0.2358(5) 0.175(2) Uani 1 1 d D U . . .
H15V H 0.181465 0.336193 -0.238877 0.210 Uiso 1 1 calc R . . . .
H15W H 0.175701 0.338244 -0.203322 0.210 Uiso 1 1 calc R . . . .
C156 C 0.5039(3) 0.76042(18) 0.3789(5) 0.150(3) Uani 1 1 d . U . . .
H15M H 0.493569 0.756689 0.387587 0.225 Uiso 1 1 calc GR . . . .
H15N H 0.516295 0.776867 0.398534 0.225 Uiso 1 1 calc GR . . . .
H15O H 0.519357 0.746314 0.395089 0.225 Uiso 1 1 calc GR . . . .
C157 C 0.6606(3) 0.1816(2) 0.6388(5) 0.187(6) Uani 1 1 d . . . . .
H15X H 0.652226 0.170393 0.646292 0.280 Uiso 1 1 calc GR . . . .
H15Y H 0.680230 0.191265 0.676365 0.280 Uiso 1 1 calc GR . . . .
H H 0.666853 0.170957 0.626784 0.280 Uiso 1 1 calc GR . . . .
C158 C 0.1058(2) 0.3802(2) -0.2375(5) 0.146(3) Uani 1 1 d . U . . .
H15P H 0.104381 0.399085 -0.236093 0.218 Uiso 1 1 calc GR . . . .
H15Q H 0.084664 0.372120 -0.260905 0.218 Uiso 1 1 calc GR . . . .
H15R H 0.109985 0.376359 -0.257340 0.218 Uiso 1 1 calc GR . . . .
C159 C 0.4724(4) 0.1679(2) 0.3370(5) 0.216(8) Uani 1 1 d . . . . .
H15S H 0.490212 0.171272 0.380974 0.324 Uiso 1 1 d R . . . .
H15T H 0.467992 0.149122 0.329394 0.324 Uiso 1 1 d R . . . .
H15U H 0.451992 0.177012 0.314544 0.324 Uiso 1 1 d R . . . .
C160 C 0.1287(2) 0.3800(2) -0.1406(5) 0.131(2) Uani 1 1 d . U . . .
H16A H 0.147942 0.374677 -0.097429 0.197 Uiso 1 1 calc GR . . . .
H16B H 0.108175 0.372672 -0.160208 0.197 Uiso 1 1 calc GR . . . .
H16C H 0.127141 0.399055 -0.143058 0.197 Uiso 1 1 calc GR . . . .
C161 C 0.6978(3) 0.69893(17) 0.7103(5) 0.156(3) Uani 1 1 d . U . . .
H16D H 0.693864 0.704473 0.679113 0.233 Uiso 1 1 calc GR . . . .
H16E H 0.701669 0.714258 0.731449 0.233 Uiso 1 1 calc GR . . . .
H16F H 0.678122 0.689467 0.690496 0.233 Uiso 1 1 calc GR . . . .
O42 O 0.5964(3) 0.1645(2) 0.5267(6) 0.346(11) Uani 1 1 d . . . . .
N11 N 0.1337(2) 0.3475(2) -0.2950(4) 0.185(2) Uani 1 1 d D U . . .
C162 C 0.4484(3) 0.77774(18) 0.2830(5) 0.145(3) Uani 1 1 d . U . . .
H16G H 0.433158 0.782591 0.240721 0.218 Uiso 1 1 d R . . . .
H16H H 0.456918 0.793501 0.307451 0.218 Uiso 1 1 d R . . . .
H16I H 0.436318 0.767151 0.283411 0.218 Uiso 1 1 d R . . . .
C163 C 0.8563(2) 0.61557(19) 0.8486(5) 0.152(3) Uani 1 1 d . U . . .
H16J H 0.841587 0.623776 0.808857 0.228 Uiso 1 1 calc GR . . . .
H16K H 0.879602 0.620103 0.877470 0.228 Uiso 1 1 calc GR . . . .
H16L H 0.850359 0.621767 0.864565 0.228 Uiso 1 1 calc GR . . . .
C164 C 0.2918(3) 0.7584(2) -0.0214(5) 0.184(6) Uani 1 1 d . . . . .
H16Z H 0.293837 0.776170 -0.008819 0.276 Uiso 1 1 calc GR . . . .
HA H 0.272931 0.749654 -0.036956 0.276 Uiso 1 1 calc GR . . . .
HB H 0.287814 0.759016 -0.053786 0.276 Uiso 1 1 calc GR . . . .
C165 C 0.7390(3) 0.68253(18) 0.8142(5) 0.151(3) Uani 1 1 d . U . . .
H16M H 0.719231 0.685312 0.800772 0.226 Uiso 1 1 calc GR . . . .
H16N H 0.754806 0.696873 0.841014 0.226 Uiso 1 1 calc GR . . . .
H16O H 0.749693 0.666054 0.836693 0.226 Uiso 1 1 calc GR . . . .
C166 C 0.5656(3) 0.1914(3) 0.5690(6) 0.210(5) Uani 1 1 d . U . . .
H16P H 0.544641 0.195370 0.525472 0.315 Uiso 1 1 calc GR . . . .
H16Q H 0.561708 0.177823 0.581657 0.315 Uiso 1 1 calc GR . . . .
H16R H 0.582278 0.185331 0.575584 0.315 Uiso 1 1 calc GR . . . .
C167 C 0.0870(3) 0.4625(3) -0.3543(6) 0.234(5) Uani 1 1 d D U . A 1
H16S H 0.096916 0.455708 -0.316993 0.351 Uiso 1 1 d R . . A 1
H16T H 0.079906 0.447908 -0.380213 0.351 Uiso 1 1 d R . . A 1
H16U H 0.067456 0.473248 -0.376773 0.351 Uiso 1 1 d R . . A 1
C168 C 0.1916(3) 0.6553(3) -0.1834(7) 0.107(3) Uani 0.551(7) 1 d D U P B 1
H16V H 0.199628 0.638180 -0.179733 0.161 Uiso 0.551(7) 1 calc GR . P B 1
H16W H 0.170319 0.659215 -0.226834 0.161 Uiso 0.551(7) 1 calc GR . P B 1
H16X H 0.188396 0.655193 -0.161466 0.161 Uiso 0.551(7) 1 calc GR . P B 1
C169 C 0.2386(4) 0.2447(2) -0.1238(9) 0.253(5) Uani 1 1 d . U . . .
H16Y H 0.237783 0.238841 -0.150584 0.379 Uiso 1 1 d R . . . .
HC H 0.232783 0.230101 -0.116044 0.379 Uiso 1 1 d R . . . .
HD H 0.261143 0.250831 -0.084814 0.379 Uiso 1 1 d R . . . .
C170 C 0.2094(3) 0.6787(3) -0.2129(6) 0.108(3) Uani 0.551(7) 1 d D U P B 1
H17A H 0.221741 0.693538 -0.204822 0.162 Uiso 0.551(7) 1 calc GR . P B 1
H17B H 0.185307 0.681411 -0.251849 0.162 Uiso 0.551(7) 1 calc GR . P B 1
H17C H 0.216319 0.662718 -0.215237 0.162 Uiso 0.551(7) 1 calc GR . P B 1
C171 C 0.6780(3) 0.18815(19) 0.5448(5) 0.196(4) Uani 1 1 d D U . . .
H17D H 0.695444 0.201489 0.569101 0.294 Uiso 1 1 calc GR . . . .
H17E H 0.687135 0.171374 0.550291 0.294 Uiso 1 1 calc GR . . . .
H17F H 0.669902 0.186693 0.558334 0.294 Uiso 1 1 calc GR . . . .
C172 C 0.1081(3) 0.4998(3) -0.3221(5) 0.232(5) Uani 1 1 d D U . C 1
H17G H 0.104057 0.494892 -0.302369 0.348 Uiso 1 1 d R . . C 1
H17H H 0.088797 0.509482 -0.359810 0.348 Uiso 1 1 d R . . C 1
H17I H 0.128187 0.510672 -0.294119 0.348 Uiso 1 1 d R . . C 1
C173 C 0.1146(3) 0.3229(3) -0.3239(6) 0.200(4) Uani 1 1 d . U . . .
H17Z H 0.090582 0.326789 -0.358782 0.300 Uiso 1 1 calc GR . . . .
HE H 0.120426 0.312371 -0.293876 0.300 Uiso 1 1 calc GR . . . .
HF H 0.120134 0.313344 -0.338287 0.300 Uiso 1 1 calc GR . . . .
C174 C 0.1032(3) 0.4807(3) -0.3929(5) 0.221(5) Uani 1 1 d D U . D 1
H17J H 0.120951 0.490106 -0.379611 0.331 Uiso 1 1 d R . . D 1
H17K H 0.082031 0.490266 -0.426071 0.331 Uiso 1 1 d R . . D 1
H17L H 0.100581 0.463336 -0.407581 0.331 Uiso 1 1 d R . . D 1
C175 C 0.6696(3) 0.20074(19) 0.4669(5) 0.179(4) Uani 1 1 d D U . . .
H17M H 0.653298 0.199188 0.423001 0.268 Uiso 1 1 calc GR . . . .
H17N H 0.687323 0.187778 0.489618 0.268 Uiso 1 1 calc GR . . . .
H17O H 0.679363 0.218233 0.481050 0.268 Uiso 1 1 calc GR . . . .
O43 O 0.0874(2) 0.3751(2) -0.3748(4) 0.228(3) Uani 1 1 d D U . . .
C176 C 0.8620(3) 0.5810(2) 0.8150(5) 0.169(4) Uani 1 1 d . U . . .
H17P H 0.841787 0.579964 0.770139 0.253 Uiso 1 1 calc GR . . . .
H17Q H 0.873850 0.564245 0.831403 0.253 Uiso 1 1 calc GR . . . .
H17R H 0.876673 0.594731 0.827008 0.253 Uiso 1 1 calc GR . . . .
C177 C 0.5582(3) 0.2162(3) 0.6093(6) 0.208(5) Uani 1 1 d . U . . .
H17S H 0.567307 0.228538 0.640561 0.312 Uiso 1 1 calc GR . . . .
H17T H 0.557796 0.198687 0.619569 0.312 Uiso 1 1 calc GR . . . .
H17U H 0.535335 0.221338 0.569191 0.312 Uiso 1 1 calc GR . . . .
C178 C 0.8790(2) 0.5733(2) 0.8992(5) 0.169(3) Uani 1 1 d . U . . .
H17V H 0.876152 0.575238 0.921733 0.253 Uiso 1 1 calc GR . . . .
H17W H 0.900664 0.580476 0.923672 0.253 Uiso 1 1 calc GR . . . .
H17X H 0.878052 0.554767 0.891412 0.253 Uiso 1 1 calc GR . . . .
C179 C 0.7436(5) 0.5920(4) 0.9412(8) 0.145(4) Uani 0.587(9) 1 d D U P E 1
H17Y H 0.733074 0.608300 0.917869 0.218 Uiso 0.587(9) 1 calc GR . P E 1
HG H 0.758473 0.595409 0.983864 0.218 Uiso 0.587(9) 1 calc GR . P E 1
HH H 0.726300 0.579532 0.923103 0.218 Uiso 0.587(9) 1 calc GR . P E 1
C180 C 0.1938(4) 0.2614(2) -0.2206(9) 0.250(5) Uani 1 1 d . U . . .
H18A H 0.172606 0.270950 -0.249619 0.375 Uiso 1 1 d R . . . .
H18B H 0.189206 0.242830 -0.230429 0.375 Uiso 1 1 d R . . . .
H18C H 0.206246 0.267870 -0.223699 0.375 Uiso 1 1 d R . . . .
C181 C 0.7850(5) 0.6044(4) 0.9518(8) 0.146(4) Uani 0.587(9) 1 d D U P E 1
H18D H 0.795553 0.599360 0.944032 0.219 Uiso 0.587(9) 1 calc GR . P E 1
H18E H 0.802287 0.609921 0.994641 0.219 Uiso 0.587(9) 1 calc GR . P E 1
H18F H 0.769424 0.618805 0.924638 0.219 Uiso 0.587(9) 1 calc GR . P E 1
C182 C 0.7914(5) 0.5616(4) 0.9929(7) 0.149(4) Uani 0.587(9) 1 d D U P E 1
H18G H 0.781019 0.549612 0.995220 0.224 Uiso 0.587(9) 1 calc GR . P E 1
H18H H 0.809025 0.571571 1.031013 0.224 Uiso 0.587(9) 1 calc GR . P E 1
H18I H 0.801216 0.551564 0.986937 0.224 Uiso 0.587(9) 1 calc GR . P E 1
C183 C 0.1862(4) 0.2651(2) -0.1686(9) 0.245(5) Uani 1 1 d . U . . .
H18J H 0.181658 0.282603 -0.165901 0.367 Uiso 1 1 d R . . . .
H18K H 0.192758 0.253733 -0.138531 0.367 Uiso 1 1 d R . . . .
H18L H 0.166018 0.258123 -0.209911 0.367 Uiso 1 1 d R . . . .
C184 C 0.2135(4) 0.7010(3) -0.1453(7) 0.112(3) Uani 0.551(7) 1 d D U P B 1
H18M H 0.217712 0.699788 -0.112566 0.168 Uiso 0.551(7) 1 calc GR . P B 1
H18N H 0.190585 0.707231 -0.182973 0.168 Uiso 0.551(7) 1 calc GR . P B 1
H18O H 0.229382 0.713220 -0.133030 0.168 Uiso 0.551(7) 1 calc GR . P B 1
C185 C 0.2207(4) 0.7059(3) -0.1672(9) 0.108(3) Uani 0.449(7) 1 d D U P B 2
H18P H 0.234718 0.716317 -0.130127 0.162 Uiso 0.449(7) 1 calc GR . P B 2
H18Q H 0.198450 0.713765 -0.201645 0.162 Uiso 0.449(7) 1 calc GR . P B 2
H18R H 0.231041 0.705385 -0.176529 0.162 Uiso 0.449(7) 1 calc GR . P B 2
C186 C 0.1948(4) 0.6771(4) -0.1573(8) 0.107(3) Uani 0.449(7) 1 d D U P B 2
H18S H 0.193477 0.659927 -0.147705 0.161 Uiso 0.449(7) 1 calc GR . P B 2
H18T H 0.172443 0.682477 -0.198252 0.161 Uiso 0.449(7) 1 calc GR . P B 2
H18U H 0.203312 0.689790 -0.126909 0.161 Uiso 0.449(7) 1 calc GR . P B 2
C187 C 0.1978(4) 0.6590(4) -0.2097(7) 0.105(3) Uani 0.449(7) 1 d D U P B 2
H18V H 0.210439 0.656119 -0.213889 0.158 Uiso 0.449(7) 1 calc GR . P B 2
H18W H 0.176390 0.667344 -0.246912 0.158 Uiso 0.449(7) 1 calc GR . P B 2
H18X H 0.193598 0.642206 -0.203831 0.158 Uiso 0.449(7) 1 calc GR . P B 2
C188 C 0.8009(5) 0.5718(6) 0.9795(10) 0.145(4) Uani 0.413(9) 1 d D U P E 2
H18Y H 0.799759 0.553789 0.969131 0.218 Uiso 0.413(9) 1 d R . P E 2
HI H 0.816059 0.572859 1.022880 0.218 Uiso 0.413(9) 1 d R . P E 2
HJ H 0.809279 0.583009 0.971991 0.218 Uiso 0.413(9) 1 d R . P E 2
C189 C 0.7566(7) 0.5643(5) 0.9640(11) 0.143(4) Uani 0.413(9) 1 d D U P E 2
H18Z H 0.745770 0.547810 0.941522 0.215 Uiso 0.413(9) 1 d R . P E 2
HK H 0.741600 0.574400 0.957862 0.215 Uiso 0.413(9) 1 d R . P E 2
HL H 0.777510 0.560690 1.007802 0.215 Uiso 0.413(9) 1 d R . P E 2
C190 C 0.7662(8) 0.6109(4) 0.9471(12) 0.145(4) Uani 0.413(9) 1 d D U P E 2
H19A H 0.780563 0.619047 0.949590 0.218 Uiso 0.413(9) 1 d R . P E 2
H19B H 0.775373 0.614317 0.985109 0.218 Uiso 0.413(9) 1 d R . P E 2
H19C H 0.743584 0.618197 0.912269 0.218 Uiso 0.413(9) 1 d R . P E 2
C191 C 0.8553(5) 0.4874(4) 1.0079(7) 0.143(3) Uani 0.556(8) 1 d D U P F 1
H19D H 0.863170 0.504190 1.010146 0.214 Uiso 0.556(8) 1 d R . P F 1
H19E H 0.873680 0.478460 1.047466 0.214 Uiso 0.556(8) 1 d R . P F 1
H19F H 0.836870 0.490250 0.998276 0.214 Uiso 0.556(8) 1 d R . P F 1
C192 C 0.8678(4) 0.4645(4) 0.9621(8) 0.148(3) Uani 0.556(8) 1 d D U P F 1
H19G H 0.855892 0.453820 0.926488 0.222 Uiso 0.556(8) 1 d R . P F 1
H19H H 0.886952 0.454740 0.999838 0.222 Uiso 0.556(8) 1 d R . P F 1
H19I H 0.875772 0.480500 0.961958 0.222 Uiso 0.556(8) 1 d R . P F 1
C193 C 0.8344(4) 0.4446(3) 0.9642(8) 0.146(3) Uani 0.556(8) 1 d D U P F 1
H19J H 0.818496 0.447412 0.961047 0.219 Uiso 0.556(8) 1 d R . P F 1
H19K H 0.854986 0.436922 1.004187 0.219 Uiso 0.556(8) 1 d R . P F 1
H19L H 0.824466 0.432822 0.931537 0.219 Uiso 0.556(8) 1 d R . P F 1
C194 C 0.8487(6) 0.4446(4) 0.9442(9) 0.145(3) Uani 0.444(8) 1 d D U P F 2
H19M H 0.828798 0.433582 0.917337 0.218 Uiso 0.444(8) 1 d R . P F 2
H19N H 0.867998 0.435702 0.983417 0.218 Uiso 0.444(8) 1 d R . P F 2
H19O H 0.853118 0.448022 0.924647 0.218 Uiso 0.444(8) 1 d R . P F 2
C195 C 0.8452(6) 0.4615(6) 1.0004(10) 0.142(3) Uani 0.444(8) 1 d D U P F 2
H19P H 0.852799 0.474427 1.029558 0.213 Uiso 0.444(8) 1 d R . P F 2
H19Q H 0.860369 0.446537 1.022948 0.213 Uiso 0.444(8) 1 d R . P F 2
H19R H 0.822509 0.455827 0.973368 0.213 Uiso 0.444(8) 1 d R . P F 2
C196 C 0.8704(5) 0.4900(4) 0.9944(9) 0.146(3) Uani 0.444(8) 1 d D U P F 2
H19S H 0.863808 0.501825 0.964898 0.218 Uiso 0.444(8) 1 d R . P F 2
H19T H 0.889518 0.479446 1.014358 0.218 Uiso 0.444(8) 1 d R . P F 2
H19U H 0.876758 0.500095 1.025468 0.218 Uiso 0.444(8) 1 d R . P F 2
C197 C 0.1600(2) 0.35470(19) -0.3822(4) 0.184(3) Uani 1 1 d D U . G 1
C198 C 0.1325(3) 0.37372(18) -0.4306(4) 0.193(4) Uani 1 1 d D U . G 1
H19V H 0.124406 0.378833 -0.418047 0.290 Uiso 1 1 d R . . G 1
H19W H 0.114616 0.364623 -0.470057 0.290 Uiso 1 1 d R . . G 1
H19X H 0.138986 0.389323 -0.434837 0.290 Uiso 1 1 d R . . G 1
C199 C 0.1729(2) 0.3440(2) -0.4009(4) 0.194(3) Uani 1 1 d D U . G 1
H19Y H 0.195744 0.337328 -0.364397 0.291 Uiso 1 1 calc GR . . G 1
HM H 0.172874 0.358008 -0.419198 0.291 Uiso 1 1 calc GR . . G 1
HN H 0.158241 0.329873 -0.430715 0.291 Uiso 1 1 calc GR . . G 1
C200 C 0.1448(3) 0.32976(19) -0.3861(4) 0.204(3) Uani 1 1 d D U . G 1
H20A H 0.162131 0.320924 -0.346219 0.306 Uiso 1 1 calc GR . . G 1
H20B H 0.136406 0.317969 -0.417418 0.306 Uiso 1 1 calc GR . . G 1
H20C H 0.126323 0.334826 -0.396893 0.306 Uiso 1 1 calc GR . . G 1
C201 C 0.7850(3) 0.6032(3) 0.8472(6) 0.197(4) Uani 1 1 d D U . . .
H20M H 0.781631 0.609885 0.817044 0.236 Uiso 1 1 d R . . . .
H20N H 0.771651 0.613275 0.845664 0.236 Uiso 1 1 d R . . . .
N12 N 0.8202(3) 0.6017(4) 0.9070(6) 0.240(5) Uani 1 1 d D U . . .
C202 C 0.7801(4) 0.5736(3) 0.8419(6) 0.190(4) Uani 1 1 d D U . . .
H20O H 0.767478 0.568186 0.801229 0.229 Uiso 1 1 d R . . . .
H20P H 0.764648 0.570996 0.840279 0.229 Uiso 1 1 d R . . . .
C203 C 0.8322(5) 0.5758(3) 0.9300(9) 0.235(6) Uani 1 1 d D U . . .
C204 C 0.8084(4) 0.5534(3) 0.8905(6) 0.206(5) Uani 1 1 d D U . . .
H20Q H 0.806074 0.542871 0.909800 0.248 Uiso 1 1 d R . . . .
H20R H 0.811684 0.542121 0.873500 0.248 Uiso 1 1 d R . . . .
O44 O 0.8611(4) 0.5709(4) 0.9831(7) 0.398(12) Uani 1 1 d . U . . .
C205 C 0.8372(5) 0.6210(4) 0.9430(8) 0.273(9) Uani 1 1 d . U . . .
H20S H 0.841464 0.634096 0.930282 0.410 Uiso 1 1 d R . . . .
H20T H 0.858514 0.614856 0.984392 0.410 Uiso 1 1 d R . . . .
H20U H 0.823674 0.628666 0.942872 0.410 Uiso 1 1 d R . . . .
C206 C 0.3174(2) 0.72216(17) 0.1532(5) 0.165(4) Uani 1 1 d D U . . .
C207 C 0.2952(4) 0.7367(3) 0.0936(5) 0.163(4) Uani 0.617(10) 1 d D U P H 1
H20D H 0.304728 0.742251 0.083875 0.245 Uiso 0.617(10) 1 d R . P H 1
H20E H 0.284188 0.751571 0.089175 0.245 Uiso 0.617(10) 1 d R . P H 1
H20F H 0.278878 0.722831 0.065455 0.245 Uiso 0.617(10) 1 d R . P H 1
C208 C 0.2927(4) 0.7112(3) 0.1467(8) 0.165(4) Uani 0.617(10) 1 d D U P H 1
H20G H 0.275975 0.699371 0.111831 0.247 Uiso 0.617(10) 1 d R . P H 1
H20H H 0.281245 0.725891 0.141881 0.247 Uiso 0.617(10) 1 d R . P H 1
H20I H 0.306165 0.701911 0.184791 0.247 Uiso 0.617(10) 1 d R . P H 1
C209 C 0.3420(3) 0.7400(3) 0.2100(6) 0.168(4) Uani 0.617(10) 1 d D U P H 1
H20J H 0.363501 0.736454 0.253489 0.251 Uiso 0.617(10) 1 d R . P H 1
H20K H 0.331201 0.754904 0.206339 0.251 Uiso 0.617(10) 1 d R . P H 1
H20L H 0.345681 0.744094 0.189439 0.251 Uiso 0.617(10) 1 d R . P H 1
C210 C 0.2839(5) 0.7278(5) 0.0814(8) 0.164(4) Uani 0.383(10) 1 d D U P H 2
H21A H 0.289247 0.731984 0.063632 0.246 Uiso 0.383(10) 1 d R . P H 2
H21B H 0.269247 0.712534 0.060702 0.246 Uiso 0.383(10) 1 d R . P H 2
H21C H 0.272467 0.742674 0.075982 0.246 Uiso 0.383(10) 1 d R . P H 2
C211 C 0.3235(7) 0.7233(5) 0.2049(11) 0.165(4) Uani 0.383(10) 1 d D U P H 2
H21D H 0.314649 0.707308 0.203011 0.248 Uiso 0.383(10) 1 d R . P H 2
H21E H 0.347578 0.724458 0.244891 0.248 Uiso 0.383(10) 1 d R . P H 2
H21F H 0.312258 0.738418 0.199411 0.248 Uiso 0.383(10) 1 d R . P H 2
C212 C 0.3401(5) 0.7472(4) 0.1724(12) 0.165(4) Uani 0.383(10) 1 d D U P H 2
H21G H 0.363194 0.744554 0.214536 0.248 Uiso 0.383(10) 1 d R . P H 2
H21H H 0.339604 0.748264 0.144766 0.248 Uiso 0.383(10) 1 d R . P H 2
H21I H 0.331374 0.763434 0.170046 0.248 Uiso 0.383(10) 1 d R . P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Co1 S3 80.92(11) . . ?
O6 Co1 O10 84.12(15) . . ?
O6 Co1 N2 81.47(15) . 2_655 ?
O10 Co1 S3 81.38(11) . . ?
O10 Co1 N2 161.89(15) . 2_655 ?
O20 Co1 S3 99.53(12) . . ?
O20 Co1 O6 169.91(16) . . ?
O20 Co1 O10 85.99(15) . . ?
O20 Co1 N2 107.85(16) . 2_655 ?
N2 Co1 S3 106.94(13) 2_655 . ?
S6 Co2 Cl1 155.47(6) . . ?
O1 Co2 Cl1 83.67(10) . . ?
O1 Co2 S6 80.08(10) . . ?
O1 Co2 O13 85.05(15) . . ?
O1 Co2 N3 80.51(16) . 2_655 ?
O13 Co2 Cl1 80.39(11) . . ?
O13 Co2 S6 80.01(11) . . ?
O13 Co2 N3 162.34(17) . 2_655 ?
O30 Co2 Cl1 91.34(12) . . ?
O30 Co2 S6 101.59(12) . . ?
O30 Co2 O1 169.74(18) . . ?
O30 Co2 O13 85.28(16) . . ?
O30 Co2 N3 108.34(17) . 2_655 ?
N3 Co2 Cl1 87.92(13) 2_655 . ?
N3 Co2 S6 107.21(13) 2_655 . ?
S2 Co3 Cl1 156.16(6) . . ?
O1 Co3 Cl1 83.30(10) . . ?
O1 Co3 S2 80.95(10) . . ?
O1 Co3 O11 84.47(15) . . ?
O1 Co3 N6 80.81(16) . 2_655 ?
O8 Co3 Cl1 91.81(11) . . ?
O8 Co3 S2 100.82(12) . . ?
O8 Co3 O1 170.04(16) . . ?
O8 Co3 O11 86.16(15) . . ?
O8 Co3 N6 107.72(16) . 2_655 ?
O11 Co3 Cl1 80.36(11) . . ?
O11 Co3 S2 80.41(11) . . ?
O11 Co3 N6 161.88(16) . 2_655 ?
N6 Co3 Cl1 87.46(12) 2_655 . ?
N6 Co3 S2 107.43(12) 2_655 . ?
S7 Co4 Cl3 155.91(6) . . ?
O3 Co4 Cl3 83.30(11) . . ?
O3 Co4 S7 80.70(11) . . ?
O3 Co4 O12 83.95(15) . . ?
O3 Co4 N5 81.68(16) . 2_655 ?
O12 Co4 Cl3 79.96(11) . . ?
O12 Co4 S7 80.54(11) . . ?
O12 Co4 N5 161.94(16) . 2_655 ?
O18 Co4 Cl3 92.54(12) . . ?
O18 Co4 S7 100.23(12) . . ?
O18 Co4 O3 170.04(17) . . ?
O18 Co4 O12 86.42(15) . . ?
O18 Co4 N5 107.24(16) . 2_655 ?
N5 Co4 Cl3 87.52(13) 2_655 . ?
N5 Co4 S7 107.72(13) 2_655 . ?
S5 Co5 Cl3 156.24(6) . . ?
O3 Co5 Cl3 83.67(11) . . ?
O3 Co5 S5 80.59(11) . . ?
O3 Co5 O14 84.28(15) . . ?
O3 Co5 N4 81.03(16) . 2_655 ?
O14 Co5 Cl3 80.09(11) . . ?
O14 Co5 S5 80.72(12) . . ?
O14 Co5 N4 162.05(16) . 2_655 ?
O19 Co5 Cl3 92.59(12) . . ?
O19 Co5 S5 99.62(12) . . ?
O19 Co5 O3 169.25(17) . . ?
O19 Co5 O14 85.14(15) . . ?
O19 Co5 N4 108.99(17) . 2_655 ?
N4 Co5 Cl3 88.06(13) 2_655 . ?
N4 Co5 S5 106.81(13) 2_655 . ?
S9 Co6 Cl1 158.04(6) . . ?
O2 Co6 Cl1 95.78(12) . . ?
O2 Co6 S9 101.07(12) . . ?
O2 Co6 O9 171.27(15) . . ?
O2 Co6 O11 93.02(15) . . ?
O2 Co6 O34 85.66(16) . . ?
O9 Co6 Cl1 82.41(12) . . ?
O9 Co6 S9 82.93(12) . . ?
O9 Co6 O11 95.29(15) . . ?
O9 Co6 O34 85.92(16) . . ?
O11 Co6 Cl1 84.19(12) . . ?
O11 Co6 S9 80.99(12) . . ?
O11 Co6 O34 177.1(2) . . ?
O34 Co6 Cl1 93.41(16) . . ?
O34 Co6 S9 101.75(17) . . ?
S1 Co7 Cl2 157.23(6) . . ?
O6 Co7 Cl2 83.65(11) . . ?
O6 Co7 S1 81.09(11) . . ?
O6 Co7 O7 83.84(14) . . ?
O6 Co7 N1 80.54(15) . 2_655 ?
O7 Co7 Cl2 80.58(12) . . ?
O7 Co7 S1 81.07(12) . . ?
O7 Co7 N1 161.36(15) . 2_655 ?
O23 Co7 Cl2 92.91(13) . . ?
O23 Co7 S1 99.08(12) . . ?
O23 Co7 O6 169.50(16) . . ?
O23 Co7 O7 85.82(15) . . ?
O23 Co7 N1 109.29(16) . 2_655 ?
N1 Co7 Cl2 87.62(13) 2_655 . ?
N1 Co7 S1 106.30(13) 2_655 . ?
S4 Co8 Cl4 156.68(6) . . ?
O4 Co8 S4 81.55(12) . . ?
O4 Co8 Cl4 83.20(12) . . ?
O4 Co8 O21 83.29(16) . . ?
O4 Co8 N8 80.93(17) . 2_655 ?
O21 Co8 S4 80.85(12) . . ?
O21 Co8 Cl4 79.93(12) . . ?
O21 Co8 N8 161.23(17) . 2_655 ?
O28 Co8 S4 97.62(13) . . ?
O28 Co8 Cl4 94.29(13) . . ?
O28 Co8 O4 169.81(18) . . ?
O28 Co8 O21 86.55(15) . . ?
O28 Co8 N8 108.92(17) . 2_655 ?
N8 Co8 S4 106.66(15) 2_655 . ?
N8 Co8 Cl4 88.14(15) 2_655 . ?
S11 Co9 Cl1 157.25(6) . . ?
O9 Co9 Cl1 83.02(11) . . ?
O9 Co9 S11 81.54(12) . . ?
O9 Co9 O13 95.75(16) . . ?
O9 Co9 O15 172.05(16) . . ?
O9 Co9 O33 87.01(17) . . ?
O13 Co9 Cl1 84.37(11) . . ?
O13 Co9 S11 80.68(12) . . ?
O13 Co9 O15 91.82(16) . . ?
O13 Co9 O33 176.68(18) . . ?
O15 Co9 Cl1 95.34(13) . . ?
O15 Co9 S11 102.15(13) . . ?
O15 Co9 O33 85.34(18) . . ?
O33 Co9 Cl1 94.15(14) . . ?
O33 Co9 S11 101.60(14) . . ?
S8 Co10 Cl4 156.26(6) . . ?
O4 Co10 Cl4 83.24(12) . . ?
O4 Co10 S8 80.53(11) . . ?
O4 Co10 O29 84.72(17) . . ?
O4 Co10 N7 80.85(17) . 2_655 ?
O26 Co10 Cl4 92.59(13) . . ?
O26 Co10 S8 100.64(13) . . ?
O26 Co10 O4 170.35(19) . . ?
O26 Co10 O29 85.99(17) . . ?
O26 Co10 N7 107.80(18) . 2_655 ?
O29 Co10 Cl4 79.94(13) . . ?
O29 Co10 S8 81.41(13) . . ?
O29 Co10 N7 162.29(17) . 2_655 ?
N7 Co10 Cl4 88.19(14) 2_655 . ?
N7 Co10 S8 106.08(15) 2_655 . ?
S14 Co11 Cl2 157.23(7) . . ?
O10 Co11 Cl2 84.55(11) . . ?
O10 Co11 S14 79.93(11) . . ?
O10 Co11 O27 92.26(16) . . ?
O10 Co11 O36 177.02(17) . . ?
O27 Co11 Cl2 95.85(12) . . ?
O27 Co11 S14 101.28(12) . . ?
O27 Co11 O36 85.07(18) . . ?
O32 Co11 Cl2 83.03(12) . . ?
O32 Co11 S14 81.90(12) . . ?
O32 Co11 O10 95.18(17) . . ?
O32 Co11 O27 172.33(18) . . ?
O32 Co11 O36 87.45(19) . . ?
O36 Co11 Cl2 94.40(16) . . ?
O36 Co11 S14 101.86(16) . . ?
S10 Co12 Cl3 157.95(6) . . ?
O12 Co12 Cl3 84.31(12) . . ?
O12 Co12 S10 80.61(12) . . ?
O12 Co12 O35 177.96(17) . . ?
O17 Co12 Cl3 95.19(12) . . ?
O17 Co12 S10 101.53(12) . . ?
O17 Co12 O12 92.93(15) . . ?
O17 Co12 O35 85.13(17) . . ?
O22 Co12 Cl3 83.02(12) . . ?
O22 Co12 S10 82.24(12) . . ?
O22 Co12 O12 94.50(16) . . ?
O22 Co12 O17 172.13(17) . . ?
O22 Co12 O35 87.40(18) . . ?
O35 Co12 Cl3 95.20(16) . . ?
O35 Co12 S10 100.40(17) . . ?
S13 Co13 Cl4 157.48(7) . . ?
O5 Co13 Cl4 96.39(12) . . ?
O5 Co13 S13 100.43(12) . . ?
O5 Co13 O21 93.02(17) . . ?
O5 Co13 O38 84.7(2) . . ?
O21 Co13 Cl4 84.08(11) . . ?
O21 Co13 S13 80.21(12) . . ?
O21 Co13 O38 177.1(2) . . ?
O31 Co13 Cl4 83.71(12) . . ?
O31 Co13 S13 81.61(12) . . ?
O31 Co13 O5 172.2(2) . . ?
O31 Co13 O21 94.70(18) . . ?
O31 Co13 O38 87.6(2) . . ?
O38 Co13 Cl4 94.49(18) . . ?
O38 Co13 S13 101.84(19) . . ?
S15 Co14 Cl2 156.38(7) . . ?
O7 Co14 Cl2 84.19(11) . . ?
O7 Co14 S15 79.59(12) . . ?
O7 Co14 O24 92.65(16) . . ?
O7 Co14 O39 177.5(2) . . ?
O24 Co14 Cl2 94.89(12) . . ?
O24 Co14 S15 102.86(12) . . ?
O24 Co14 O39 85.6(2) . . ?
O32 Co14 Cl2 82.89(12) . . ?
O32 Co14 S15 81.86(12) . . ?
O32 Co14 O7 95.99(17) . . ?
O32 Co14 O24 170.80(19) . . ?
O32 Co14 O39 85.7(2) . . ?
O39 Co14 Cl2 94.25(19) . . ?
O39 Co14 S15 102.45(19) . . ?
S12 Co15 Cl3 156.76(6) . . ?
O14 Co15 Cl3 83.97(11) . . ?
O14 Co15 S12 80.32(12) . . ?
O14 Co15 O16 92.40(16) . . ?
O14 Co15 O37 176.46(19) . . ?
O16 Co15 Cl3 96.12(12) . . ?
O16 Co15 S12 101.52(12) . . ?
O16 Co15 O37 85.17(19) . . ?
O22 Co15 Cl3 82.92(11) . . ?
O22 Co15 S12 81.63(11) . . ?
O22 Co15 O14 95.37(16) . . ?
O22 Co15 O16 172.02(18) . . ?
O22 Co15 O37 86.99(19) . . ?
O37 Co15 Cl3 93.72(16) . . ?
O37 Co15 S12 102.67(17) . . ?
S16 Co16 Cl4 155.91(7) . . ?
O25 Co16 Cl4 95.73(14) . . ?
O25 Co16 S16 102.48(13) . . ?
O25 Co16 O40 84.5(2) . . ?
O29 Co16 Cl4 83.59(13) . . ?
O29 Co16 S16 80.16(14) . . ?
O29 Co16 O25 92.07(18) . . ?
O29 Co16 O31 96.79(18) . . ?
O29 Co16 O40 175.8(2) . . ?
O31 Co16 Cl4 82.79(13) . . ?
O31 Co16 S16 81.61(13) . . ?
O31 Co16 O25 170.8(2) . . ?
O31 Co16 O40 86.6(2) . . ?
O40 Co16 Cl4 94.3(2) . . ?
O40 Co16 S16 102.9(2) . . ?
Co2 Cl1 Co3 73.08(4) . . ?
Co6 Cl1 Co2 121.71(5) . . ?
Co6 Cl1 Co3 76.09(4) . . ?
Co9 Cl1 Co2 76.64(4) . . ?
Co9 Cl1 Co3 121.80(5) . . ?
Co9 Cl1 Co6 79.56(5) . . ?
Co11 Cl2 Co7 122.24(6) . . ?
Co11 Cl2 Co14 80.01(5) . . ?
Co14 Cl2 Co7 76.55(5) . . ?
Co5 Cl3 Co4 72.87(4) . . ?
Co12 Cl3 Co4 76.49(5) . . ?
Co12 Cl3 Co5 122.19(5) . . ?
Co15 Cl3 Co4 121.88(5) . . ?
Co15 Cl3 Co5 76.77(5) . . ?
Co15 Cl3 Co12 79.78(5) . . ?
C37 S1 Co7 94.77(19) . . ?
C37 S1 C50 103.7(3) . . ?
C50 S1 Co7 93.3(2) . . ?
C13 S2 Co3 94.07(17) . . ?
C20 S2 Co3 94.42(18) . . ?
C20 S2 C13 103.7(3) . . ?
C22 S3 Co1 92.9(2) . . ?
C22 S3 C47 104.5(3) . . ?
C47 S3 Co1 94.37(19) . . ?
C5 S4 Co8 93.6(2) . . ?
C5 S4 C40 105.7(3) . . ?
C40 S4 Co8 94.2(2) . . ?
Co10 Cl4 Co8 73.00(5) . . ?
Co13 Cl4 Co8 76.53(5) . . ?
Co13 Cl4 Co10 122.28(6) . . ?
Co13 Cl4 Co16 79.95(5) . . ?
Co16 Cl4 Co8 121.84(6) . . ?
Co16 Cl4 Co10 76.47(5) . . ?
C36 S5 Co5 94.7(2) . . ?
C43 S5 Co5 94.5(2) . . ?
C43 S5 C36 102.6(3) . . ?
C61 S6 Co2 94.4(2) . . ?
C61 S6 C62 102.6(3) . . ?
C62 S6 Co2 94.35(19) . . ?
C8 S7 Co4 92.9(2) . . ?
C8 S7 C63 105.8(3) . . ?
C63 S7 Co4 94.66(19) . . ?
C23 S8 Co10 94.5(2) . . ?
C23 S8 C64 102.3(3) . . ?
C64 S8 Co10 94.5(2) . . ?
C55 S9 Co6 94.3(2) . . ?
C55 S9 C79 102.7(3) . . ?
C79 S9 Co6 93.2(2) . . ?
C74 S10 Co12 92.8(2) . . ?
C74 S10 C75 103.2(3) . . ?
C75 S10 Co12 93.6(2) . . ?
C67 S11 Co9 94.0(2) . . ?
C67 S11 C91 101.3(3) . . ?
C91 S11 Co9 93.0(2) . . ?
C49 S12 Co15 94.4(2) . . ?
C49 S12 C112 103.2(3) . . ?
C112 S12 Co15 93.5(2) . . ?
C44 S13 Co13 93.2(2) . . ?
C86 S13 Co13 93.0(2) . . ?
C86 S13 C44 102.6(3) . . ?
C98 S14 Co11 93.6(2) . . ?
C98 S14 C115 101.1(3) . . ?
C115 S14 Co11 94.2(2) . . ?
C82 S15 Co14 92.5(2) . . ?
C94 S15 Co14 93.7(2) . . ?
C94 S15 C82 103.0(3) . . ?
C96 S16 Co16 93.5(2) . . ?
C100 S16 Co16 94.2(2) . . ?
C100 S16 C96 102.4(4) . . ?
Co2 O1 Co3 106.81(16) . . ?
C32 O1 Co2 125.1(3) . . ?
C32 O1 Co3 123.7(3) . . ?
C4 O2 Co6 127.3(3) . . ?
Co4 O3 Co5 106.76(16) . . ?
C25 O3 Co4 123.5(3) . . ?
C25 O3 Co5 124.2(3) . . ?
Co10 O4 Co8 107.16(17) . . ?
C38 O4 Co8 122.5(4) . . ?
C38 O4 Co10 124.6(3) . . ?
C11 O5 Co13 126.9(4) . . ?
Co1 O6 Co7 106.83(16) . . ?
C35 O6 Co1 123.6(3) . . ?
C35 O6 Co7 123.4(3) . . ?
Co14 O7 Co7 107.15(17) . . ?
C30 O7 Co7 120.1(4) . . ?
C30 O7 Co14 122.2(4) . . ?
C4 O8 Co3 137.1(3) . . ?
Co9 O9 Co6 113.17(19) . . ?
C34 O9 Co6 120.8(4) . . ?
C34 O9 Co9 123.9(3) . . ?
Co11 O10 Co1 107.31(16) . . ?
C24 O10 Co1 120.2(4) . . ?
C24 O10 Co11 121.4(4) . . ?
Co6 O11 Co3 107.80(16) . . ?
C26 O11 Co3 121.3(4) . . ?
C26 O11 Co6 120.7(4) . . ?
Co12 O12 Co4 107.08(16) . . ?
C28 O12 Co4 119.4(4) . . ?
C28 O12 Co12 121.2(4) . . ?
Co9 O13 Co2 107.89(16) . . ?
C59 O13 Co2 121.6(4) . . ?
C59 O13 Co9 122.3(4) . . ?
Co15 O14 Co5 107.69(17) . . ?
C46 O14 Co5 121.3(4) . . ?
C46 O14 Co15 122.0(4) . . ?
C21 O15 Co9 126.8(4) . . ?
C2 O16 Co15 126.3(4) . . ?
C45 O17 Co12 126.4(4) . . ?
C45 O18 Co4 135.6(4) . . ?
C2 O19 Co5 137.4(4) . . ?
C27 O20 Co1 136.5(4) . . ?
Co13 O21 Co8 106.52(16) . . ?
C18 O21 Co8 118.0(4) . . ?
C18 O21 Co13 121.7(4) . . ?
Co12 O22 Co15 112.46(18) . . ?
C65 O22 Co12 121.9(4) . . ?
C65 O22 Co15 123.8(3) . . ?
C17 O23 Co7 135.7(4) . . ?
C17 O24 Co14 127.3(4) . . ?
C14 O25 Co16 125.4(4) . . ?
C14 O26 Co10 136.1(4) . . ?
C27 O27 Co11 127.6(4) . . ?
C11 O28 Co8 135.9(4) . . ?
Co16 O29 Co10 108.83(19) . . ?
C54 O29 Co10 120.3(4) . . ?
C54 O29 Co16 123.0(4) . . ?
C21 O30 Co2 136.6(4) . . ?
N2 N1 Co7 117.2(3) . 2_655 ?
N2 N1 C1 108.5(4) . . ?
C1 N1 Co7 133.4(3) . 2_655 ?
Co13 O31 Co16 112.1(2) . . ?
C78 O31 Co13 121.7(4) . . ?
C78 O31 Co16 123.3(4) . . ?
N1 N2 Co1 116.4(3) . 2_655 ?
N1 N2 C7 107.9(4) . . ?
C7 N2 Co1 134.5(3) . 2_655 ?
N6 N3 Co2 117.1(4) . 2_655 ?
N6 N3 C6 107.0(4) . . ?
C6 N3 Co2 135.3(4) . 2_655 ?
N5 N4 Co5 116.9(4) . 2_655 ?
C12 N4 Co5 134.2(4) . 2_655 ?
C12 N4 N5 108.2(4) . . ?
Co14 O32 Co11 112.56(18) . . ?
C85 O32 Co11 122.4(4) . . ?
C85 O32 Co14 121.6(4) . . ?
N4 N5 Co4 115.8(3) . 2_655 ?
C10 N5 Co4 135.8(3) . 2_655 ?
C10 N5 N4 107.2(4) . . ?
N3 N6 Co3 116.3(4) . 2_655 ?
C9 N6 Co3 134.3(4) . 2_655 ?
C9 N6 N3 108.3(4) . . ?
N8 N7 Co10 116.4(4) . 2_655 ?
C31 N7 Co10 134.8(4) . 2_655 ?
C31 N7 N8 107.7(5) . . ?
N7 N8 Co8 116.5(4) . 2_655 ?
C60 N8 Co8 135.0(4) . 2_655 ?
C60 N8 N7 107.3(5) . . ?
N1 C1 C3 108.8(5) . . ?
N1 C1 C4 120.8(5) . . ?
C3 C1 C4 130.3(5) . . ?
O16 C2 C12 117.7(5) . . ?
O19 C2 O16 126.4(5) . . ?
O19 C2 C12 115.9(6) . . ?
C7 C3 C1 104.5(5) . . ?
O2 C4 O8 125.2(5) . . ?
O2 C4 C1 118.6(5) . . ?
O8 C4 C1 116.2(5) . . ?
C18 C5 S4 119.4(4) . . ?
C18 C5 C19 121.0(6) . . ?
C19 C5 S4 119.2(5) . . ?
N3 C6 C11 119.0(5) . . ?
N3 C6 C16 110.9(5) . . ?
C16 C6 C11 130.1(6) . . ?
N2 C7 C3 110.3(5) . . ?
N2 C7 C45 119.6(5) . . ?
C3 C7 C45 130.2(5) . . ?
C28 C8 S7 120.3(4) . . ?
C28 C8 C51 121.0(6) . . ?
C51 C8 S7 118.5(5) . . ?
N6 C9 C16 110.7(5) . . ?
N6 C9 C17 120.3(5) . . ?
C16 C9 C17 128.9(6) . . ?
N5 C10 C15 111.1(5) . . ?
N5 C10 C27 119.4(5) . . ?
C15 C10 C27 129.5(6) . . ?
O5 C11 C6 117.5(6) . . ?
O28 C11 O5 126.2(5) . . ?
O28 C11 C6 116.3(6) . . ?
N4 C12 C2 120.0(5) . . ?
N4 C12 C15 109.2(5) . . ?
C15 C12 C2 130.8(6) . . ?
C32 C13 S2 118.6(4) . . ?
C52 C13 S2 121.0(4) . . ?
C52 C13 C32 120.2(5) . . ?
O25 C14 C31 116.3(6) . . ?
O26 C14 O25 127.8(6) . . ?
O26 C14 C31 115.9(6) . . ?
C10 C15 C12 104.3(6) . . ?
C9 C16 C6 103.0(6) . . ?
O23 C17 C9 114.6(5) . . ?
O24 C17 O23 126.6(5) . . ?
O24 C17 C9 118.8(5) . . ?
O21 C18 C5 122.8(6) . . ?
O21 C18 C44 119.3(6) . . ?
C5 C18 C44 117.8(5) . . ?
C53 C19 C5 121.7(6) . . ?
C26 C20 S2 119.3(4) . . ?
C29 C20 S2 121.4(5) . . ?
C29 C20 C26 119.3(6) . . ?
O15 C21 O30 126.9(6) . . ?
O15 C21 C60 118.1(5) . . ?
O30 C21 C60 115.0(6) . . ?
C24 C22 S3 120.4(4) . . ?
C24 C22 C33 120.8(6) . . ?
C33 C22 S3 118.5(5) . . ?
C54 C23 S8 119.9(5) . . ?
C58 C23 S8 121.7(7) . . ?
C58 C23 C54 118.3(8) . . ?
O10 C24 C22 120.7(5) . . ?
O10 C24 C98 121.4(6) . . ?
C98 C24 C22 117.9(5) . . ?
O3 C25 C36 120.4(5) . . ?
O3 C25 C63 121.9(5) . . ?
C36 C25 C63 117.7(5) . . ?
O11 C26 C20 120.5(5) . . ?
O11 C26 C55 122.9(5) . . ?
C55 C26 C20 116.6(5) . . ?
O20 C27 C10 115.5(5) . . ?
O27 C27 O20 125.7(5) . . ?
O27 C27 C10 118.8(5) . . ?
O12 C28 C8 121.6(6) . . ?
O12 C28 C74 120.8(6) . . ?
C74 C28 C8 117.6(5) . . ?
C77 C29 C20 122.5(6) . . ?
O7 C30 C50 121.3(5) . . ?
O7 C30 C94 120.2(6) . . ?
C50 C30 C94 118.5(6) . . ?
N7 C31 C14 118.1(6) . . ?
N7 C31 C39 110.5(5) . . ?
C39 C31 C14 131.3(6) . . ?
O1 C32 C13 121.7(4) . . ?
O1 C32 C62 120.7(5) . . ?
C13 C32 C62 117.6(5) . . ?
C68 C33 C22 120.7(7) . . ?
O9 C34 C67 119.5(5) . . ?
O9 C34 C79 123.3(5) . . ?
C79 C34 C67 117.1(5) . . ?
O6 C35 C37 121.5(5) . . ?
O6 C35 C47 121.2(5) . . ?
C47 C35 C37 117.3(5) . . ?
C25 C36 S5 118.6(4) . . ?
C76 C36 S5 119.6(5) . . ?
C76 C36 C25 121.5(5) . . ?
C35 C37 S1 117.9(4) . . ?
C102 C37 S1 121.5(5) . . ?
C102 C37 C35 120.5(5) . . ?
O4 C38 C40 122.8(5) . . ?
O4 C38 C64 120.3(5) . . ?
C64 C38 C40 116.9(6) . . ?
C31 C39 C60 105.0(6) . . ?
C38 C40 S4 117.6(4) . . ?
C57 C40 S4 121.7(5) . . ?
C57 C40 C38 120.7(5) . . ?
C53 C41 C44 121.9(6) . . ?
C48 C42 C70 117.6(7) . . ?
C48 C42 C107 123.4(9) . . ?
C70 C42 C107 118.9(8) . . ?
C46 C43 S5 119.9(4) . . ?
C48 C43 S5 121.3(6) . . ?
C48 C43 C46 118.7(6) . . ?
C18 C44 S13 119.0(5) . . ?
C41 C44 S13 120.3(5) . . ?
C41 C44 C18 120.4(6) . . ?
O17 C45 C7 116.2(5) . . ?
O18 C45 O17 127.5(5) . . ?
O18 C45 C7 116.3(5) . . ?
O14 C46 C43 120.3(6) . . ?
O14 C46 C49 120.7(6) . . ?
C49 C46 C43 119.0(5) . . ?
C35 C47 S3 118.2(4) . . ?
C89 C47 S3 120.2(4) . . ?
C89 C47 C35 121.2(5) . . ?
C42 C48 C43 123.0(7) . . ?
C46 C49 S12 118.5(4) . . ?
C70 C49 S12 122.1(6) . . ?
C70 C49 C46 119.3(7) . . ?
C30 C50 S1 120.3(4) . . ?
C30 C50 C73 122.4(6) . . ?
C73 C50 S1 117.1(6) . . ?
C56 C51 C8 121.5(7) . . ?
C90 C52 C13 123.3(6) . . ?
C19 C53 C104 122.7(6) . . ?
C41 C53 C19 116.9(5) . . ?
C41 C53 C104 120.3(6) . . ?
O29 C54 C23 121.1(6) . . ?
O29 C54 C100 121.2(7) . . ?
C100 C54 C23 117.6(7) . . ?
C26 C55 S9 116.5(4) . . ?
C66 C55 S9 121.2(5) . . ?
C66 C55 C26 122.2(6) . . ?
C51 C56 C105 121.5(7) . . ?
C81 C56 C51 117.4(6) . . ?
C81 C56 C105 121.0(7) . . ?
C40 C57 C84 122.7(7) . . ?
C99 C58 C23 124.6(9) . . ?
O13 C59 C61 121.7(6) . . ?
O13 C59 C91 121.1(6) . . ?
C91 C59 C61 117.1(6) . . ?
N8 C60 C21 119.9(5) . . ?
N8 C60 C39 109.5(5) . . ?
C39 C60 C21 130.5(6) . . ?
C59 C61 S6 118.9(5) . . ?
C93 C61 S6 120.0(6) . . ?
C93 C61 C59 121.0(7) . . ?
C32 C62 S6 118.8(4) . . ?
C32 C62 C95 121.3(5) . . ?
C95 C62 S6 119.7(4) . . ?
C25 C63 S7 117.7(4) . . ?
C71 C63 S7 122.0(4) . . ?
C71 C63 C25 120.1(5) . . ?
C38 C64 S8 118.7(5) . . ?
C72 C64 S8 120.6(4) . . ?
C72 C64 C38 120.6(6) . . ?
O22 C65 C75 122.8(5) . . ?
O22 C65 C112 120.2(6) . . ?
C75 C65 C112 116.9(6) . . ?
C55 C66 C77 120.5(6) . . ?
C34 C67 S11 119.6(5) . . ?
C80 C67 S11 121.4(5) . . ?
C80 C67 C34 119.0(6) . . ?
C33 C68 C87 118.0(7) . . ?
C33 C68 C127 120.9(8) . . ?
C87 C68 C127 121.0(8) . . ?
C71 C69 C76 116.8(5) . . ?
C71 C69 C97 120.8(6) . . ?
C76 C69 C97 122.3(6) . . ?
C42 C70 C49 122.4(7) . . ?
C63 C71 C69 122.5(5) . . ?
C84 C72 C64 122.0(6) . . ?
C50 C73 C110 118.8(7) . . ?
C28 C74 S10 119.0(5) . . ?
C28 C74 C81 120.4(7) . . ?
C81 C74 S10 120.6(6) . . ?
C65 C75 S10 118.2(5) . . ?
C108 C75 S10 120.2(5) . . ?
C108 C75 C65 121.6(6) . . ?
C36 C76 C69 121.2(6) . . ?
C29 C77 C66 118.8(6) . . ?
C29 C77 C124 120.9(7) . . ?
C66 C77 C124 120.2(8) . . ?
O31 C78 C86 122.2(6) . . ?
O31 C78 C96 121.6(6) . . ?
C86 C78 C96 116.0(6) . . ?
C34 C79 S9 118.4(4) . . ?
C83 C79 S9 119.9(5) . . ?
C83 C79 C34 121.7(6) . . ?
C88 C80 C67 123.3(6) . . ?
C56 C81 C74 122.1(7) . . ?
C85 C82 S15 119.2(5) . . ?
C85 C82 C92 121.7(6) . . ?
C92 C82 S15 119.1(5) . . ?
C79 C83 C88 122.3(7) . . ?
C57 C84 C131 121.5(9) . . ?
C72 C84 C57 116.6(7) . . ?
C72 C84 C131 121.8(8) . . ?
O32 C85 C82 122.6(6) . . ?
O32 C85 C115 121.5(6) . . ?
C82 C85 C115 115.9(6) . . ?
C78 C86 S13 119.3(5) . . ?
C78 C86 C117 120.7(6) . . ?
C117 C86 S13 119.9(5) . . ?
C68 C87 C98 122.8(7) . . ?
C80 C88 C83 116.4(6) . . ?
C80 C88 C106 122.5(8) . . ?
C83 C88 C106 121.0(8) . . ?
C47 C89 C118 122.1(6) . . ?
C52 C90 C95 117.2(6) . . ?
C52 C90 C197 124.8(7) . . ?
C95 C90 C197 118.0(7) . . ?
C59 C91 S11 119.1(5) . . ?
C59 C91 C119 121.4(7) . . ?
C119 C91 S11 119.4(6) . . ?
C101 C92 C82 121.0(6) . . ?
C116 C93 C61 123.4(8) . . ?
C30 C94 S15 118.9(5) . . ?
C30 C94 C109 120.7(7) . . ?
C109 C94 S15 120.3(6) . . ?
C90 C95 C62 120.1(6) . . ?
C78 C96 S16 118.6(5) . . ?
C111 C96 S16 119.2(5) . . ?
C111 C96 C78 122.3(6) . . ?
C69 C97 C133 111.7(6) . . ?
C129 C97 C69 108.7(7) . . ?
C129 C97 C133 106.9(8) . . ?
C137 C97 C69 111.9(7) . . ?
C137 C97 C129 105.9(7) . . ?
C137 C97 C133 111.5(8) . . ?
C24 C98 S14 118.5(5) . . ?
C24 C98 C87 119.8(6) . . ?
C87 C98 S14 121.7(5) . . ?
C58 C99 C123 119.0(10) . . ?
C103 C99 C58 116.2(8) . . ?
C103 C99 C123 124.8(9) . . ?
C54 C100 S16 117.6(6) . . ?
C54 C100 C103 120.0(8) . . ?
C103 C100 S16 122.4(7) . . ?
C92 C101 C114 117.6(6) . . ?
C92 C101 C126 121.8(7) . . ?
C114 C101 C126 120.6(7) . . ?
C37 C102 C118 123.3(7) . . ?
C99 C103 C100 123.2(8) . . ?
C53 C104 C134 110.3(6) . . ?
C125 C104 C53 109.8(6) . . ?
C125 C104 C134 104.3(7) . . ?
C128 C104 C53 110.6(6) . . ?
C128 C104 C125 111.1(7) . . ?
C128 C104 C134 110.5(7) . . ?
C56 C105 C170 110.7(8) . . ?
C56 C105 C185 106.4(8) . . ?
C168 C105 C56 111.5(8) . . ?
C168 C105 C170 99.5(10) . . ?
C184 C105 C56 109.5(8) . . ?
C184 C105 C168 116.9(11) . . ?
C184 C105 C170 108.3(11) . . ?
C186 C105 C56 118.0(10) . . ?
C186 C105 C185 107.2(11) . . ?
C186 C105 C187 100.4(12) . . ?
C187 C105 C56 113.1(8) . . ?
C187 C105 C185 111.7(13) . . ?
C88 C106 C160 107.0(8) . . ?
C153 C106 C88 112.8(8) . . ?
C153 C106 C158 109.0(9) . . ?
C153 C106 C160 106.5(8) . . ?
C158 C106 C88 113.1(8) . . ?
C158 C106 C160 108.0(9) . . ?
C42 C107 C152 111.7(8) . . ?
C42 C107 C156 109.4(8) . . ?
C152 C107 C156 105.5(9) . . ?
C162 C107 C42 110.1(8) . . ?
C162 C107 C152 111.3(9) . . ?
C162 C107 C156 108.8(9) . . ?
C121 C108 C75 122.1(7) . . ?
C94 C109 C110 121.3(7) . . ?
C73 C110 C140 120.8(9) . . ?
C109 C110 C73 118.2(7) . . ?
C109 C110 C140 121.0(8) . . ?
C120 C111 C96 120.8(7) . . ?
C65 C112 S12 119.9(5) . . ?
C113 C112 S12 118.8(5) . . ?
C113 C112 C65 121.3(6) . . ?
C112 C113 C121 120.5(6) . . ?
C115 C114 C101 122.6(7) . . ?
C85 C115 S14 117.7(5) . . ?
C114 C115 S14 121.2(5) . . ?
C114 C115 C85 121.1(6) . . ?
C93 C116 C119 117.0(7) . . ?
C93 C116 C151 123.8(11) . . ?
C119 C116 C151 119.2(11) . . ?
C120 C117 C86 121.5(6) . . ?
C89 C118 C102 115.6(7) . . ?
C89 C118 C138 122.2(8) . . ?
C102 C118 C138 122.1(9) . . ?
C91 C119 C116 120.0(8) . . ?
C139 N9 C149 115.6(9) . . ?
C139 N9 C164 126.4(10) . . ?
C164 N9 C149 117.9(9) . . ?
C111 C120 C117 118.7(7) . . ?
C111 C120 C122 120.1(8) . . ?
C117 C120 C122 121.2(8) . . ?
C108 C121 C113 117.3(6) . . ?
C108 C121 C206 121.1(7) . . ?
C113 C121 C206 121.2(7) . . ?
C146 C122 C120 114.9(10) . . ?
C146 C122 C166 108.0(14) . . ?
C166 C122 C120 112.9(11) . . ?
C177 C122 C120 107.4(13) . . ?
C177 C122 C146 112.3(12) . . ?
C177 C122 C166 100.4(12) . . ?
C99 C123 C154 110.3(7) . . ?
C99 C123 C159 108.9(10) . . ?
C132 C123 C99 111.0(7) . . ?
C132 C123 C154 109.6(10) . . ?
C132 C123 C159 108.0(8) . . ?
C154 C123 C159 109.0(10) . . ?
C167 C124 C77 110.9(8) . . ?
C167 C124 C172 87.8(10) . . ?
C167 C124 C174 115.1(8) . . ?
C172 C124 C77 112.7(9) . . ?
C174 C124 C77 115.1(8) . . ?
C174 C124 C172 112.2(7) . . ?
C101 C126 C179 106.1(10) . . ?
C101 C126 C181 112.9(9) . . ?
C101 C126 C188 108.9(11) . . ?
C101 C126 C189 101.9(12) . . ?
C101 C126 C190 119.3(12) . . ?
C181 C126 C179 104.7(12) . . ?
C182 C126 C101 116.9(11) . . ?
C182 C126 C179 109.5(12) . . ?
C182 C126 C181 106.2(14) . . ?
C188 C126 C189 107.1(16) . . ?
C188 C126 C190 106.5(18) . . ?
C190 C126 C189 112.5(15) . . ?
C68 C127 C165 108.0(8) . . ?
C147 C127 C68 111.8(8) . . ?
C147 C127 C161 120.8(9) . . ?
C147 C127 C165 102.5(8) . . ?
C161 C127 C68 108.9(8) . . ?
C161 C127 C165 103.6(9) . . ?
C155 C130 C136 110.9(9) . . ?
C84 C131 C175 105.0(10) . . ?
C150 C131 C84 114.5(9) . . ?
C150 C131 C175 108.9(9) . . ?
C171 C131 C84 114.8(9) . . ?
C171 C131 C150 110.2(10) . . ?
C171 C131 C175 102.4(8) . . ?
C143 C135 C142 105.1(8) . . ?
C148 C136 C130 108.1(10) . . ?
C143 N10 C145 112.9(8) . . ?
C157 N10 C143 115.4(10) . . ?
C157 N10 C145 130.0(10) . . ?
C118 C138 C176 103.9(9) . . ?
C163 C138 C118 117.4(9) . . ?
C163 C138 C176 102.4(9) . . ?
C178 C138 C118 117.5(9) . . ?
C178 C138 C163 112.7(9) . . ?
C178 C138 C176 99.3(10) . . ?
N9 C139 C141 109.4(9) . . ?
O41 C139 N9 125.7(11) . . ?
O41 C139 C141 124.8(11) . . ?
C110 C140 C192 110.4(9) . . ?
C110 C140 C194 104.7(10) . . ?
C191 C140 C110 110.0(10) . . ?
C191 C140 C192 117.8(14) . . ?
C191 C140 C193 103.0(13) . . ?
C193 C140 C110 106.8(10) . . ?
C193 C140 C192 107.9(13) . . ?
C195 C140 C110 120.5(12) . . ?
C195 C140 C194 102.8(15) . . ?
C196 C140 C110 110.7(11) . . ?
C196 C140 C194 114.1(17) . . ?
C196 C140 C195 104.1(16) . . ?
C139 C141 C144 103.8(8) . . ?
C145 C142 C135 104.0(9) . . ?
N10 C143 C135 108.7(8) . . ?
O42 C143 C135 124.7(10) . . ?
O42 C143 N10 126.5(10) . . ?
C141 C144 C149 108.9(8) . . ?
C142 C145 N10 103.5(8) . . ?
N11 C148 C136 102.1(9) . . ?
O43 C148 C136 132.6(12) . . ?
O43 C148 N11 125.2(11) . . ?
N9 C149 C144 100.7(8) . . ?
C116 C151 C180 110.0(15) . . ?
C116 C151 C183 113.7(11) . . ?
C169 C151 C116 111.5(12) . . ?
C169 C151 C180 97.9(12) . . ?
C169 C151 C183 122.7(16) . . ?
C183 C151 C180 97.8(14) . . ?
N11 C155 C130 97.6(9) . . ?
C148 N11 C155 120.8(10) . . ?
C148 N11 C173 121.2(10) . . ?
C155 N11 C173 117.8(11) . . ?
C90 C197 C199 110.8(8) . . ?
C90 C197 C200 113.5(8) . . ?
C198 C197 C90 112.6(7) . . ?
C198 C197 C199 107.6(9) . . ?
C198 C197 C200 109.3(7) . . ?
C199 C197 C200 102.4(6) . . ?
N12 C201 C202 93.6(13) . . ?
C203 N12 C201 113.9(17) . . ?
C205 N12 C201 123.3(19) . . ?
C205 N12 C203 120.3(17) . . ?
C201 C202 C204 125.2(13) . . ?
N12 C203 C204 119.0(18) . . ?
O44 C203 N12 122.9(17) . . ?
O44 C203 C204 117.9(18) . . ?
C203 C204 C202 88.2(13) . . ?
C121 C206 C208 109.3(9) . . ?
C121 C206 C210 106.1(13) . . ?
C121 C206 C211 114.6(12) . . ?
C121 C206 C212 101.6(11) . . ?
C207 C206 C121 109.6(10) . . ?
C207 C206 C208 105.0(12) . . ?
C207 C206 C209 113.2(8) . . ?
C209 C206 C121 113.2(8) . . ?
C209 C206 C208 106.1(7) . . ?
C210 C206 C212 99.0(10) . . ?
C211 C206 C210 129.2(17) . . ?
C211 C206 C212 101.1(9) . . ?
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
Co1 S3 2.5214(17) . ?
Co1 O6 2.007(4) . ?
Co1 O10 2.065(4) . ?
Co1 O20 1.989(4) . ?
Co1 N2 2.084(4) 2_655 ?
Co2 Cl1 2.7140(15) . ?
Co2 S6 2.5424(16) . ?
Co2 O1 2.017(3) . ?
Co2 O13 2.067(4) . ?
Co2 O30 1.989(4) . ?
Co2 N3 2.090(5) 2_655 ?
Co3 Cl1 2.7270(15) . ?
Co3 S2 2.5326(16) . ?
Co3 O1 2.018(3) . ?
Co3 O8 1.982(3) . ?
Co3 O11 2.065(4) . ?
Co3 N6 2.098(5) 2_655 ?
Co4 Cl3 2.7337(16) . ?
Co4 S7 2.5356(16) . ?
Co4 O3 2.011(3) . ?
Co4 O12 2.081(4) . ?
Co4 O18 1.976(4) . ?
Co4 N5 2.103(5) 2_655 ?
Co5 Cl3 2.7134(17) . ?
Co5 S5 2.5207(16) . ?
Co5 O3 2.020(4) . ?
Co5 O14 2.071(4) . ?
Co5 O19 1.998(4) . ?
Co5 N4 2.098(5) 2_655 ?
Co6 Cl1 2.6148(17) . ?
Co6 S9 2.5171(18) . ?
Co6 O2 1.999(4) . ?
Co6 O9 2.004(4) . ?
Co6 O11 2.011(4) . ?
Co6 O34 2.099(4) . ?
Co7 Cl2 2.7071(17) . ?
Co7 S1 2.5235(17) . ?
Co7 O6 2.024(3) . ?
Co7 O7 2.076(4) . ?
Co7 O23 1.998(4) . ?
Co7 N1 2.097(4) 2_655 ?
Co8 S4 2.5227(17) . ?
Co8 Cl4 2.7189(18) . ?
Co8 O4 2.009(4) . ?
Co8 O21 2.076(4) . ?
Co8 O28 1.979(4) . ?
Co8 N8 2.085(5) 2_655 ?
Co9 Cl1 2.5991(16) . ?
Co9 S11 2.5293(18) . ?
Co9 O9 1.993(4) . ?
Co9 O13 2.009(4) . ?
Co9 O15 2.023(4) . ?
Co9 O33 2.101(4) . ?
Co10 Cl4 2.7174(18) . ?
Co10 S8 2.5184(18) . ?
Co10 O4 2.009(4) . ?
Co10 O26 1.994(4) . ?
Co10 O29 2.063(4) . ?
Co10 N7 2.087(5) 2_655 ?
Co11 Cl2 2.5914(16) . ?
Co11 S14 2.5316(18) . ?
Co11 O10 2.020(4) . ?
Co11 O27 2.036(4) . ?
Co11 O32 2.017(4) . ?
Co11 O36 2.091(5) . ?
Co12 Cl3 2.6002(17) . ?
Co12 S10 2.5127(19) . ?
Co12 O12 2.026(4) . ?
Co12 O17 2.013(4) . ?
Co12 O22 2.002(4) . ?
Co12 O35 2.090(5) . ?
Co13 Cl4 2.5881(17) . ?
Co13 S13 2.5360(18) . ?
Co13 O5 2.017(4) . ?
Co13 O21 2.028(4) . ?
Co13 O31 2.012(4) . ?
Co13 O38 2.039(5) . ?
Co14 Cl2 2.6077(16) . ?
Co14 S15 2.5344(19) . ?
Co14 O7 2.016(4) . ?
Co14 O24 2.024(4) . ?
Co14 O32 2.002(4) . ?
Co14 O39 2.085(5) . ?
Co15 Cl3 2.5991(16) . ?
Co15 S12 2.5337(18) . ?
Co15 O14 2.016(4) . ?
Co15 O16 2.023(4) . ?
Co15 O22 2.009(4) . ?
Co15 O37 2.094(5) . ?
Co16 Cl4 2.6179(19) . ?
Co16 S16 2.541(2) . ?
Co16 O25 2.041(4) . ?
Co16 O29 1.999(5) . ?
Co16 O31 2.020(4) . ?
Co16 O40 2.080(6) . ?
S1 C37 1.801(6) . ?
S1 C50 1.806(7) . ?
S2 C13 1.800(6) . ?
S2 C20 1.767(6) . ?
S3 C22 1.789(7) . ?
S3 C47 1.796(6) . ?
S4 C5 1.783(6) . ?
S4 C40 1.790(6) . ?
S5 C36 1.787(6) . ?
S5 C43 1.764(7) . ?
S6 C61 1.772(8) . ?
S6 C62 1.796(6) . ?
S7 C8 1.782(7) . ?
S7 C63 1.786(6) . ?
S8 C23 1.763(8) . ?
S8 C64 1.780(6) . ?
S9 C55 1.791(6) . ?
S9 C79 1.803(6) . ?
S10 C74 1.804(7) . ?
S10 C75 1.804(6) . ?
S11 C67 1.760(7) . ?
S11 C91 1.789(8) . ?
S12 C49 1.756(7) . ?
S12 C112 1.788(6) . ?
S13 C44 1.801(7) . ?
S13 C86 1.776(7) . ?
S14 C98 1.771(7) . ?
S14 C115 1.786(7) . ?
S15 C82 1.793(7) . ?
S15 C94 1.780(8) . ?
S16 C96 1.812(7) . ?
S16 C100 1.797(9) . ?
O1 C32 1.306(6) . ?
O2 C4 1.272(6) . ?
O3 C25 1.307(6) . ?
O4 C38 1.296(7) . ?
O5 C11 1.278(7) . ?
O6 C35 1.311(6) . ?
O7 C30 1.335(7) . ?
O8 C4 1.275(6) . ?
O9 C34 1.324(7) . ?
O10 C24 1.313(6) . ?
O11 C26 1.323(6) . ?
O12 C28 1.313(6) . ?
O13 C59 1.304(6) . ?
O14 C46 1.321(6) . ?
O15 C21 1.231(7) . ?
O16 C2 1.272(7) . ?
O17 C45 1.260(7) . ?
O18 C45 1.247(7) . ?
O19 C2 1.244(7) . ?
O20 C27 1.262(7) . ?
O21 C18 1.342(6) . ?
O22 C65 1.321(7) . ?
O23 C17 1.256(7) . ?
O24 C17 1.248(7) . ?
O25 C14 1.283(8) . ?
O26 C14 1.241(8) . ?
O27 C27 1.248(7) . ?
O28 C11 1.252(7) . ?
O29 C54 1.338(8) . ?
O30 C21 1.262(7) . ?
N1 N2 1.349(5) . ?
N1 C1 1.370(7) . ?
O31 C78 1.319(7) . ?
N2 C7 1.364(7) . ?
N3 N6 1.355(6) . ?
N3 C6 1.365(8) . ?
N4 N5 1.372(6) . ?
N4 C12 1.346(7) . ?
O32 C85 1.317(7) . ?
N5 C10 1.352(7) . ?
N6 C9 1.355(7) . ?
N7 N8 1.377(6) . ?
N7 C31 1.347(7) . ?
N8 C60 1.369(8) . ?
C1 C3 1.404(7) . ?
C1 C4 1.439(7) . ?
C2 C12 1.458(8) . ?
C3 C7 1.381(7) . ?
C5 C18 1.366(9) . ?
C5 C19 1.402(8) . ?
C6 C11 1.481(8) . ?
C6 C16 1.395(8) . ?
C7 C45 1.479(7) . ?
C8 C28 1.388(9) . ?
C8 C51 1.398(8) . ?
C9 C16 1.392(8) . ?
C9 C17 1.481(7) . ?
C10 C15 1.363(8) . ?
C10 C27 1.475(7) . ?
C12 C15 1.413(8) . ?
C13 C32 1.389(7) . ?
C13 C52 1.373(8) . ?
C14 C31 1.472(8) . ?
C18 C44 1.407(8) . ?
C19 C53 1.387(9) . ?
C20 C26 1.427(8) . ?
C20 C29 1.389(8) . ?
C21 C60 1.480(8) . ?
C22 C24 1.405(9) . ?
C22 C33 1.421(8) . ?
C23 C54 1.411(10) . ?
C23 C58 1.394(9) . ?
C24 C98 1.389(8) . ?
C25 C36 1.403(8) . ?
C25 C63 1.405(8) . ?
C26 C55 1.405(8) . ?
C28 C74 1.380(9) . ?
C29 C77 1.361(10) . ?
C30 C50 1.374(9) . ?
C30 C94 1.380(9) . ?
C31 C39 1.381(9) . ?
C32 C62 1.391(7) . ?
C33 C68 1.367(10) . ?
C34 C67 1.436(8) . ?
C34 C79 1.397(8) . ?
C35 C37 1.411(8) . ?
C35 C47 1.392(7) . ?
C36 C76 1.393(8) . ?
C37 C102 1.364(8) . ?
C38 C40 1.409(8) . ?
C38 C64 1.406(8) . ?
C39 C60 1.384(7) . ?
C40 C57 1.376(8) . ?
C41 C44 1.394(8) . ?
C41 C53 1.382(9) . ?
C42 C48 1.374(11) . ?
C42 C70 1.401(12) . ?
C42 C107 1.489(11) . ?
C43 C46 1.421(9) . ?
C43 C48 1.418(8) . ?
C46 C49 1.418(9) . ?
C47 C89 1.380(8) . ?
C49 C70 1.406(9) . ?
C50 C73 1.392(8) . ?
C51 C56 1.392(10) . ?
C52 C90 1.372(9) . ?
C53 C104 1.537(8) . ?
C54 C100 1.390(10) . ?
C55 C66 1.365(8) . ?
C56 C81 1.352(10) . ?
C56 C105 1.530(9) . ?
C57 C84 1.394(10) . ?
C58 C99 1.373(12) . ?
C59 C61 1.408(9) . ?
C59 C91 1.386(9) . ?
C61 C93 1.381(9) . ?
C62 C95 1.405(8) . ?
C63 C71 1.395(8) . ?
C64 C72 1.404(9) . ?
C65 C75 1.387(8) . ?
C65 C112 1.412(8) . ?
C66 C77 1.388(9) . ?
C67 C80 1.389(9) . ?
C68 C87 1.384(11) . ?
C68 C127 1.532(11) . ?
C69 C71 1.401(8) . ?
C69 C76 1.404(8) . ?
C69 C97 1.513(9) . ?
C72 C84 1.381(11) . ?
C73 C110 1.413(10) . ?
C74 C81 1.424(9) . ?
C75 C108 1.378(9) . ?
C77 C124 1.539(8) . ?
C78 C86 1.391(8) . ?
C78 C96 1.411(10) . ?
C79 C83 1.357(8) . ?
C80 C88 1.378(11) . ?
C82 C85 1.378(9) . ?
C82 C92 1.421(9) . ?
C83 C88 1.405(10) . ?
C84 C131 1.519(12) . ?
C85 C115 1.453(9) . ?
C86 C117 1.427(9) . ?
C87 C98 1.397(9) . ?
C88 C106 1.520(11) . ?
C89 C118 1.402(11) . ?
C90 C95 1.393(9) . ?
C90 C197 1.516(11) . ?
C91 C119 1.416(9) . ?
C92 C101 1.380(10) . ?
C93 C116 1.356(12) . ?
C94 C109 1.384(9) . ?
C96 C111 1.407(10) . ?
C97 C129 1.503(12) . ?
C97 C133 1.523(10) . ?
C97 C137 1.495(13) . ?
C99 C103 1.334(12) . ?
C99 C123 1.507(11) . ?
C100 C103 1.419(11) . ?
C101 C114 1.391(10) . ?
C101 C126 1.522(12) . ?
C102 C118 1.397(10) . ?
C104 C125 1.522(10) . ?
C104 C128 1.485(10) . ?
C104 C134 1.547(12) . ?
C105 C168 1.527(14) . ?
C105 C170 1.682(16) . ?
C105 C184 1.423(14) . ?
C105 C185 1.650(17) . ?
C105 C186 1.467(16) . ?
C105 C187 1.489(15) . ?
C106 C153 1.472(12) . ?
C106 C158 1.473(13) . ?
C106 C160 1.588(14) . ?
C107 C152 1.506(14) . ?
C107 C156 1.533(14) . ?
C107 C162 1.476(13) . ?
C108 C121 1.366(9) . ?
C109 C110 1.393(11) . ?
C110 C140 1.552(11) . ?
C111 C120 1.359(9) . ?
C112 C113 1.374(9) . ?
C113 C121 1.423(10) . ?
C114 C115 1.355(9) . ?
C116 C119 1.429(12) . ?
C116 C151 1.504(13) . ?
C117 C120 1.374(10) . ?
C118 C138 1.493(12) . ?
N9 C139 1.369(12) . ?
N9 C149 1.419(11) . ?
N9 C164 1.401(12) . ?
C120 C122 1.530(12) . ?
C121 C206 1.552(8) . ?
C122 C146 1.485(16) . ?
C122 C166 1.53(2) . ?
C122 C177 1.43(2) . ?
C123 C132 1.489(12) . ?
C123 C154 1.514(15) . ?
C123 C159 1.583(17) . ?
C124 C167 1.496(9) . ?
C124 C172 1.524(9) . ?
C124 C174 1.509(8) . ?
C126 C179 1.609(17) . ?
C126 C181 1.599(18) . ?
C126 C182 1.522(17) . ?
C126 C188 1.56(2) . ?
C126 C189 1.61(2) . ?
C126 C190 1.60(2) . ?
C127 C147 1.494(13) . ?
C127 C161 1.500(13) . ?
C127 C165 1.595(14) . ?
C130 C136 1.516(9) . ?
C130 C155 1.504(9) . ?
C131 C150 1.508(14) . ?
C131 C171 1.477(13) . ?
C131 C175 1.716(17) . ?
O41 C139 1.237(12) . ?
C135 C142 1.561(13) . ?
C135 C143 1.441(13) . ?
C136 C148 1.467(9) . ?
N10 C143 1.401(8) . ?
N10 C145 1.445(8) . ?
N10 C157 1.406(12) . ?
C138 C163 1.468(13) . ?
C138 C176 1.555(16) . ?
C138 C178 1.460(14) . ?
C139 C141 1.472(13) . ?
C140 C191 1.533(18) . ?
C140 C192 1.573(18) . ?
C140 C193 1.528(18) . ?
C140 C194 1.570(19) . ?
C140 C195 1.497(19) . ?
C140 C196 1.500(19) . ?
C141 C144 1.482(13) . ?
C142 C145 1.518(14) . ?
C143 O42 1.274(13) . ?
C144 C149 1.555(13) . ?
C148 N11 1.422(9) . ?
C148 O43 1.243(8) . ?
C151 C169 1.46(2) . ?
C151 C180 1.57(3) . ?
C151 C183 1.516(19) . ?
C155 N11 1.469(8) . ?
N11 C173 1.476(15) . ?
C197 C198 1.500(8) . ?
C197 C199 1.561(9) . ?
C197 C200 1.569(8) . ?
C201 N12 1.440(9) . ?
C201 C202 1.537(9) . ?
N12 C203 1.433(9) . ?
N12 C205 1.265(19) . ?
C202 C204 1.556(9) . ?
C203 C204 1.503(9) . ?
C203 O44 1.24(2) . ?
C206 C207 1.523(9) . ?
C206 C208 1.569(9) . ?
C206 C209 1.542(8) . ?
C206 C210 1.600(18) . ?
C206 C211 1.574(17) . ?
C206 C212 1.657(16) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.006 -0.002 39420 8584 ' '
2 0.214 0.203 0.653 19 0 ' '
3 0.786 0.203 0.847 19 0 ' '
4 0.333 0.232 0.797 10 -1 ' '
5 0.667 0.232 0.703 10 -1 ' '
6 0.271 0.238 0.843 13 -1 ' '
7 0.729 0.238 0.657 13 -1 ' '
8 0.229 0.262 0.157 13 -1 ' '
9 0.771 0.262 0.343 13 -1 ' '
10 0.167 0.268 0.203 10 -1 ' '
11 0.833 0.268 0.297 10 -1 ' '
12 0.286 0.297 0.347 19 0 ' '
13 0.714 0.297 0.153 19 0 ' '
14 0.286 0.703 0.847 19 0 ' '
15 0.714 0.703 0.653 19 0 ' '
16 0.167 0.732 0.703 10 -1 ' '
17 0.833 0.732 0.797 10 -1 ' '
18 0.229 0.738 0.657 13 -1 ' '
19 0.771 0.738 0.843 13 -1 ' '
20 0.271 0.762 0.343 13 -1 ' '
21 0.729 0.762 0.157 13 -1 ' '
22 0.333 0.768 0.297 10 -1 ' '
23 0.667 0.768 0.203 10 -1 ' '
24 0.214 0.797 0.153 19 0 ' '
25 0.786 0.797 0.347 19 0 ' '
